From eb3fbd9d4dfec5cc5984e43bb3e9c81da418e4a3 Mon Sep 17 00:00:00 2001 From: Jochen Autschbach Date: Thu, 16 Jan 2025 10:02:31 -0500 Subject: [PATCH] Bugfix for energies of virtual Pipek-Mezey (PM) localized orbitals Added new test for PM localization and updated existing test output. There were also minor changes in the setup of the Boys localization in the driver routine to render the use of movecs spin component 1 explicit. --- QA/doafewqmtests.mpi | 1 + QA/doqmtests.mpi | 2 + QA/tests/localize-pm-aa/localize-pm-aa.nw | 36 + QA/tests/localize-pm-aa/localize-pm-aa.out | 959 ++++++++++++++++++ .../localize-pm-allyl/localize-pm-allyl.out | 452 +++++---- src/property/localization_driver.F | 46 +- src/property/pm_localization.F | 8 +- 7 files changed, 1248 insertions(+), 256 deletions(-) create mode 100644 QA/tests/localize-pm-aa/localize-pm-aa.nw create mode 100644 QA/tests/localize-pm-aa/localize-pm-aa.out diff --git a/QA/doafewqmtests.mpi b/QA/doafewqmtests.mpi index 7bcdfbe587..b72cc566f2 100755 --- a/QA/doafewqmtests.mpi +++ b/QA/doafewqmtests.mpi @@ -59,6 +59,7 @@ fi ./runtests.mpi.unix procs $np localize-ibo-aa ./runtests.mpi.unix procs $np localize-ibo-allyl ./runtests.mpi.unix procs $np localize-pm-allyl +./runtests.mpi.unix procs $np localize-pm-aa # #--- relativity tests ./runtests.mpi.unix procs $np x2c-h2se diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 1fce9f11c3..77bce62b03 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -350,6 +350,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np localize-pm-allyl let "myexit+=$?" +./runtests.mpi.unix procs $np localize-pm-aa +let "myexit+=$?" # #--- range-separated functionals tests ./runtests.mpi.unix procs $np acr-camb3lyp-cdfit diff --git a/QA/tests/localize-pm-aa/localize-pm-aa.nw b/QA/tests/localize-pm-aa/localize-pm-aa.nw new file mode 100644 index 0000000000..9bf5c0378d --- /dev/null +++ b/QA/tests/localize-pm-aa/localize-pm-aa.nw @@ -0,0 +1,36 @@ +echo +start testjob + +memory 200 mb + +geometry noautoz units angstrom +symmetry c1 +C 1.9750101 -0.0359056 0.0000000 +C 0.8155445 0.6290773 0.0000000 +C -0.4769136 -0.0990005 0.0000000 +O -0.6246729 -1.3065879 0.0000000 +O -1.5290139 0.7740207 0.0000000 +H 1.9795702 -1.1269710 0.0000000 +H 2.9318898 0.4848390 0.0000000 +H 0.7696874 1.7186370 0.0000000 +H -2.3334997 0.2190058 0.0000000 +end + +basis "ao basis" spherical print + * library def2-SVP +end + +dft +XC hfexch +direct +noio +convergence energy 1e-10 +end + +property + localization pm 2 +end + +task scf property + + diff --git a/QA/tests/localize-pm-aa/localize-pm-aa.out b/QA/tests/localize-pm-aa/localize-pm-aa.out new file mode 100644 index 0000000000..a6dcafcc47 --- /dev/null +++ b/QA/tests/localize-pm-aa/localize-pm-aa.out @@ -0,0 +1,959 @@ + argument 1 = /home/workspace/jochena/nwchem/nwchem-ibo-improvements-2024-12/QA/tests/localize-pm-aa/localize-pm-aa.nw + + + +============================== echo of input deck ============================== +echo +start testjob + +memory 200 mb + +geometry noautoz units angstrom +symmetry c1 +C 1.9750101 -0.0359056 0.0000000 +C 0.8155445 0.6290773 0.0000000 +C -0.4769136 -0.0990005 0.0000000 +O -0.6246729 -1.3065879 0.0000000 +O -1.5290139 0.7740207 0.0000000 +H 1.9795702 -1.1269710 0.0000000 +H 2.9318898 0.4848390 0.0000000 +H 0.7696874 1.7186370 0.0000000 +H -2.3334997 0.2190058 0.0000000 +end + +basis "ao basis" spherical print + * library def2-SVP +end + +dft +XC hfexch +direct +noio +convergence energy 1e-10 +end + +property + localization pm 2 +end + +task scf property + + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + 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 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 = ja31 + program = /home/workspace/jochena/nwchem/nwchem-ibo-improvements-2024-12/bin/LINUX64/nwchem + date = Fri Dec 20 14:51:25 2024 + + compiled = Mon_Dec_16_15:34:08_2024 + source = /home/workspace/jochena/nwchem/nwchem-ibo-improvements-2024-12 + nwchem branch = 7.2.3 + nwchem revision = nwchem_on_git-5615-gd5b723226d + ga revision = 5.8.0 + use scalapack = T + input = /home/workspace/jochena/nwchem/nwchem-ibo-improvements-2024-12/QA/tests/localize-pm-aa/localize-pm-aa.nw + prefix = testjob. + data base = ./testjob.db + status = startup + nproc = 7 + time left = -1s + + + + Memory information + ------------------ + + heap = 6553600 doubles = 50.0 Mbytes + stack = 6553597 doubles = 50.0 Mbytes + global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack) + total = 26214397 doubles = 200.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + + 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 1.97501012 -0.03590561 0.00000000 + 2 C 6.0000 0.81554452 0.62907729 0.00000000 + 3 C 6.0000 -0.47691358 -0.09900051 0.00000000 + 4 O 8.0000 -0.62467288 -1.30658791 0.00000000 + 5 O 8.0000 -1.52901388 0.77402069 0.00000000 + 6 H 1.0000 1.97957022 -1.12697101 0.00000000 + 7 H 1.0000 2.93188982 0.48483899 0.00000000 + 8 H 1.0000 0.76968742 1.71863699 0.00000000 + 9 H 1.0000 -2.33349968 0.21900579 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 161.5172185907 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 9 + geometry + C 1.97501012 -0.03590561 0.00000000 + C 0.81554452 0.62907729 0.00000000 + C -0.47691358 -0.09900051 0.00000000 + O -0.62467288 -1.30658791 0.00000000 + O -1.52901388 0.77402069 0.00000000 + H 1.97957022 -1.12697101 0.00000000 + H 2.93188982 0.48483899 0.00000000 + H 0.76968742 1.71863699 0.00000000 + H -2.33349968 0.21900579 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 C | 1 C | 2.52585 | 1.33662 + 3 C | 2 C | 2.80326 | 1.48342 + 4 O | 3 C | 2.29903 | 1.21659 + 5 O | 3 C | 2.58353 | 1.36714 + 6 H | 1 C | 2.06183 | 1.09107 + 7 H | 1 C | 2.05867 | 1.08940 + 8 H | 2 C | 2.06079 | 1.09052 + 9 H | 5 O | 1.84695 | 0.97736 + ------------------------------------------------------------------------------ + number of included internuclear distances: 8 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 C | 6 H | 120.07 + 2 C | 1 C | 7 H | 121.61 + 6 H | 1 C | 7 H | 118.32 + 1 C | 2 C | 3 C | 120.77 + 1 C | 2 C | 8 H | 122.25 + 3 C | 2 C | 8 H | 116.98 + 2 C | 3 C | 4 O | 126.37 + 2 C | 3 C | 5 O | 110.92 + 4 O | 3 C | 5 O | 122.71 + 3 C | 5 O | 9 H | 105.71 + ------------------------------------------------------------------------------ + number of included internuclear angles: 10 + ============================================================================== + + + + library name resolved from: environment + library file name is: < + /home/workspace/jochena/nwchem/nwchem-ibo-improvements-2024-12/src/basis/librar + ies/> + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * def2-SVP on all atoms + + + xc_inp: hfexch multiplicative factor not found. + NWChem Property Module + ---------------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.23840169E+03 0.005457 + 1 S 1.86290050E+02 0.040638 + 1 S 4.22511763E+01 0.180256 + 1 S 1.16765579E+01 0.463151 + 1 S 3.59305065E+00 0.440872 + + 2 S 4.02451474E-01 1.000000 + + 3 S 1.30901827E-01 1.000000 + + 4 P 9.46809706E+00 0.038388 + 4 P 2.01035451E+00 0.211170 + 4 P 5.47710047E-01 0.513282 + + 5 P 1.52686138E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.26617678E+03 -0.005343 + 1 S 3.40870102E+02 -0.039890 + 1 S 7.73631352E+01 -0.178539 + 1 S 2.14796449E+01 -0.464277 + 1 S 6.65894331E+00 -0.443097 + + 2 S 8.09759757E-01 1.000000 + + 3 S 2.55307722E-01 1.000000 + + 4 P 1.77215043E+01 0.043395 + 4 P 3.86355054E+00 0.230941 + 4 P 1.04809209E+00 0.513753 + + 5 P 2.76415444E-01 1.000000 + + 6 D 1.20000000E+00 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30107010E+01 0.019682 + 1 S 1.96225720E+00 0.137965 + 1 S 4.44537960E-01 0.478319 + + 2 S 1.21949620E-01 1.000000 + + 3 P 8.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C def2-SVP 6 14 3s2p1d + O def2-SVP 6 14 3s2p1d + H def2-SVP 3 5 2s1p + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 90 + atoms = 9 + closed shells = 19 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./testjob.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C def2-SVP 6 14 3s2p1d + O def2-SVP 6 14 3s2p1d + H def2-SVP 3 5 2s1p + + + + Forming initial guess at 0.1s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -264.25385536 + + Non-variational initial energy + ------------------------------ + + Total energy = -266.719770 + 1-e energy = -679.520011 + 2-e energy = 251.283022 + HOMO = -0.348716 + LUMO = -0.055429 + + + Starting SCF solution at 0.1s + + + + ---------------------------------------------- + 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 -265.3310324443 1.42D+00 2.92D-01 0.2 + 2 -265.4360577045 4.13D-01 8.78D-02 0.3 + 3 -265.4514376314 3.64D-02 9.22D-03 0.5 + 4 -265.4516512505 1.03D-03 2.34D-04 0.8 + 5 -265.4516513711 7.80D-06 1.92D-06 1.1 + + + Final RHF results + ------------------ + + Total SCF energy = -265.451651371050 + One-electron energy = -682.442839763841 + Two-electron energy = 255.473969802116 + Nuclear repulsion energy = 161.517218590675 + + Time for solution = 1.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.6069 + 2 -20.5451 + 3 -11.3956 + 4 -11.2741 + 5 -11.2590 + 6 -1.4411 + 7 -1.3388 + 8 -1.0709 + 9 -0.8975 + 10 -0.7642 + 11 -0.7114 + 12 -0.6943 + 13 -0.6290 + 14 -0.6234 + 15 -0.5982 + 16 -0.5496 + 17 -0.4889 + 18 -0.4582 + 19 -0.4010 + 20 0.0907 + 21 0.1934 + 22 0.1991 + 23 0.2314 + 24 0.2627 + 25 0.2689 + 26 0.3855 + 27 0.4475 + 28 0.4523 + 29 0.4790 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 6 Occ=2.000000D+00 E=-1.441125D+00 + MO Center= -1.1D+00, 2.6D-02, -1.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.413566 5 O s 30 0.293845 3 C s + 44 0.279696 4 O s 59 0.239146 5 O s + 57 0.208468 5 O s 45 0.150994 4 O s + + Vector 7 Occ=2.000000D+00 E=-1.338769D+00 + MO Center= -9.1D-01, -4.1D-01, -1.2D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.424994 4 O s 58 -0.352816 5 O s + 45 0.256924 4 O s 33 -0.222364 3 C py + 59 -0.222017 5 O s 43 0.216183 4 O s + 57 -0.176450 5 O s + + Vector 8 Occ=2.000000D+00 E=-1.070923D+00 + MO Center= 1.1D+00, 2.8D-01, -7.7D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.400200 2 C s 2 0.337172 1 C s + 15 -0.206833 2 C s 1 -0.176275 1 C s + 17 0.160365 2 C s + + Vector 9 Occ=2.000000D+00 E=-8.974613D-01 + MO Center= 2.3D-01, 2.6D-01, -1.7D-17, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -0.305983 3 C s 2 0.303431 1 C s + 60 -0.247885 5 O px 18 0.222460 2 C px + 86 0.179116 9 H s 33 -0.160081 3 C py + 1 -0.152955 1 C s + + Vector 10 Occ=2.000000D+00 E=-7.642057D-01 + MO Center= 1.6D-01, 3.0D-01, -5.0D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.316925 5 O px 16 -0.241192 2 C s + 32 -0.208655 3 C px 2 0.196363 1 C s + 86 -0.186535 9 H s 63 0.168467 5 O px + 30 0.158204 3 C s 76 0.157784 7 H s + 4 0.156757 1 C px 71 0.155748 6 H s + + Vector 11 Occ=2.000000D+00 E=-7.114488D-01 + MO Center= 2.7D-01, 9.8D-03, 5.5D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.248395 2 C py 81 0.212079 8 H s + 32 -0.196100 3 C px 47 -0.196815 4 O py + 45 0.188827 4 O s 30 -0.182322 3 C s + 60 0.178794 5 O px 5 0.175708 1 C py + 44 0.168207 4 O s 46 -0.165171 4 O px + + Vector 12 Occ=2.000000D+00 E=-6.942998D-01 + MO Center= -5.7D-01, -1.8D-01, -5.9D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.332130 5 O py 47 -0.285481 4 O py + 45 0.214563 4 O s 64 0.203229 5 O py + 59 0.194928 5 O s 32 0.174036 3 C px + 44 0.172510 4 O s 50 -0.158681 4 O py + 33 0.150516 3 C py + + Vector 13 Occ=2.000000D+00 E=-6.290129D-01 + MO Center= -9.9D-01, 1.2D-01, 7.2D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.438625 5 O pz 65 0.308876 5 O pz + 34 0.293421 3 C pz 48 0.261385 4 O pz + 51 0.167682 4 O pz 37 0.158757 3 C pz + + Vector 14 Occ=2.000000D+00 E=-6.234118D-01 + MO Center= 8.0D-01, 1.3D-02, 4.8D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.334286 1 C px 76 0.262842 7 H s + 47 0.233903 4 O py 61 0.200035 5 O py + 19 0.187475 2 C py 33 -0.170772 3 C py + 18 -0.161739 2 C px + + Vector 15 Occ=2.000000D+00 E=-5.982438D-01 + MO Center= -2.3D-02, 2.4D-01, 1.6D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.305744 5 O py 18 0.273635 2 C px + 5 0.213048 1 C py 86 -0.202493 9 H s + 47 0.200329 4 O py 64 0.201166 5 O py + 4 -0.192444 1 C px 59 0.188886 5 O s + 33 -0.180575 3 C py 71 -0.170295 6 H s + + Vector 16 Occ=2.000000D+00 E=-5.496397D-01 + MO Center= 1.1D+00, 6.0D-02, -2.4D-16, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.298431 1 C py 71 -0.271981 6 H s + 81 -0.232521 8 H s 76 0.229632 7 H s + 19 -0.221279 2 C py 47 -0.189609 4 O py + 33 0.163556 3 C py 61 -0.150120 5 O py + + Vector 17 Occ=2.000000D+00 E=-4.889073D-01 + MO Center= -9.0D-01, -2.5D-01, 8.5D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 -0.430815 5 O pz 48 0.407766 4 O pz + 65 -0.361449 5 O pz 51 0.314729 4 O pz + 34 0.166236 3 C pz + + Vector 18 Occ=2.000000D+00 E=-4.582158D-01 + MO Center= -5.2D-01, -7.3D-01, -1.2D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.549426 4 O px 49 0.417524 4 O px + 61 -0.209042 5 O py 17 -0.176298 2 C s + 64 -0.174821 5 O py 18 0.151160 2 C px + + Vector 19 Occ=2.000000D+00 E=-4.009704D-01 + MO Center= 1.1D+00, 1.5D-01, 1.3D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.384445 2 C pz 6 0.352495 1 C pz + 23 0.316614 2 C pz 9 0.251053 1 C pz + 48 -0.214439 4 O pz 51 -0.173233 4 O pz + + Vector 20 Occ=0.000000D+00 E= 9.067747D-02 + MO Center= 8.9D-01, 1.5D-02, -3.5D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.621145 1 C pz 23 -0.459696 2 C pz + 6 0.340459 1 C pz 34 -0.282681 3 C pz + 37 -0.265879 3 C pz 51 0.262955 4 O pz + 20 -0.237924 2 C pz 48 0.210100 4 O pz + 65 0.155474 5 O pz + + Vector 21 Occ=0.000000D+00 E= 1.933962D-01 + MO Center= -2.6D+00, 1.3D-01, -5.5D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 1.532433 9 H s 17 -0.762684 2 C s + 59 -0.766339 5 O s 63 0.399005 5 O px + 35 0.335386 3 C px 82 0.264687 8 H s + 31 0.226463 3 C s 64 0.190327 5 O py + 60 0.181785 5 O px 3 0.180050 1 C s + + Vector 22 Occ=0.000000D+00 E= 1.990748D-01 + MO Center= 2.4D+00, 1.2D+00, -2.1D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.857859 1 C s 77 -1.791874 7 H s + 82 -1.372934 8 H s 22 0.727902 2 C py + 17 0.642600 2 C s 7 0.540801 1 C px + 72 -0.401415 6 H s 21 -0.287851 2 C px + 8 0.218519 1 C py 35 0.169789 3 C px + + Vector 23 Occ=0.000000D+00 E= 2.314259D-01 + MO Center= 1.7D+00, -2.0D-01, -2.3D-15, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.936960 1 C s 72 -1.805329 6 H s + 82 1.442053 8 H s 17 -1.256876 2 C s + 77 -0.701305 7 H s 22 -0.549337 2 C py + 8 -0.489914 1 C py 5 -0.154259 1 C py + + Vector 24 Occ=0.000000D+00 E= 2.626515D-01 + MO Center= 1.3D-01, -2.5D-02, -2.7D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 -0.804941 3 C pz 23 0.756689 2 C pz + 9 -0.500623 1 C pz 34 -0.466675 3 C pz + 51 0.423958 4 O pz 20 0.298904 2 C pz + 48 0.276762 4 O pz 65 0.248454 5 O pz + 62 0.158924 5 O pz + + Vector 25 Occ=0.000000D+00 E= 2.688800D-01 + MO Center= 1.9D+00, 3.8D-01, 3.1D-15, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 -1.706163 7 H s 72 1.689090 6 H s + 82 1.669912 8 H s 8 1.285480 1 C py + 22 -1.209885 2 C py 7 0.873360 1 C px + 17 -0.691960 2 C s 35 -0.334000 3 C px + 87 -0.319009 9 H s 3 -0.288918 1 C s + + Vector 26 Occ=0.000000D+00 E= 3.855495D-01 + MO Center= -4.6D-01, -2.3D-01, -1.1D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 4.026240 3 C s 45 -1.439431 4 O s + 21 1.017146 2 C px 22 0.839959 2 C py + 72 -0.808905 6 H s 59 -0.738860 5 O s + 17 -0.672097 2 C s 8 -0.568515 1 C py + 50 -0.560923 4 O py 82 -0.528079 8 H s + + Vector 27 Occ=0.000000D+00 E= 4.475195D-01 + MO Center= 5.8D-01, 2.5D-01, -5.7D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 3.533345 2 C px 3 -2.731556 1 C s + 31 2.324702 3 C s 36 2.297719 3 C py + 35 1.774359 3 C px 17 -1.237865 2 C s + 8 -1.181911 1 C py 45 1.184588 4 O s + 7 0.878572 1 C px 30 0.524028 3 C s + + Vector 28 Occ=0.000000D+00 E= 4.523376D-01 + MO Center= 1.5D+00, -1.4D-01, 8.3D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 6.048068 2 C s 3 -4.672145 1 C s + 7 2.736619 1 C px 22 -2.478034 2 C py + 35 -1.921680 3 C px 21 1.349335 2 C px + 8 -1.256757 1 C py 31 -1.045604 3 C s + 59 -0.983223 5 O s 36 0.975052 3 C py + + Vector 29 Occ=0.000000D+00 E= 4.789847D-01 + MO Center= 2.6D-01, 3.3D-01, 1.5D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.858248 2 C s 3 -2.090889 1 C s + 7 1.591220 1 C px 36 -1.496445 3 C py + 21 1.251736 2 C px 59 0.956156 5 O s + 45 -0.924146 4 O s 8 -0.903235 1 C py + 35 0.814942 3 C px 63 0.614144 5 O px + + Vector 30 Occ=0.000000D+00 E= 5.702926D-01 + MO Center= 1.4D+00, 5.8D-01, -4.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.332617 2 C s 31 -1.303425 3 C s + 2 -0.940218 1 C s 16 -0.944440 2 C s + 3 0.935198 1 C s 45 0.504132 4 O s + 76 -0.452229 7 H s 81 -0.441222 8 H s + 35 -0.424898 3 C px 22 -0.374311 2 C py + + + center of mass + -------------- + x = -0.08686229 y = -0.03365514 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 165.304262978079 0.212153392027 0.000000000000 + 0.212153392027 427.455399180536 0.000000000000 + 0.000000000000 0.000000000000 592.759662158615 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 5.97 1.99 0.88 0.23 1.95 0.88 0.04 + 2 C 6 6.24 1.99 0.88 0.34 2.03 0.95 0.04 + 3 C 6 5.49 1.99 0.93 0.07 1.84 0.50 0.15 + 4 O 8 8.41 1.99 1.07 0.71 2.80 1.81 0.02 + 5 O 8 8.37 1.99 1.07 0.66 2.84 1.79 0.02 + 6 H 1 0.90 0.74 0.14 0.03 + 7 H 1 0.92 0.75 0.15 0.03 + 8 H 1 0.92 0.75 0.15 0.03 + 9 H 1 0.78 0.65 0.06 0.07 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 38.000000 + + 1 1 0 0 0.368709 0.000000 0.000000 + 1 0 1 0 0.576442 0.000000 -0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -15.439146 0.000000 246.890742 + 2 1 1 0 0.077897 0.000000 0.000002 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -24.880694 0.000000 90.697964 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -22.450650 0.000000 0.000000 + + + +-------------------------------------------------------------------------------- + + **************************** + *** ORBITAL LOCALIZATION *** + **************************** + + Pipek-Mezey localization + ------------------------ + (occ and virt orbitals) + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 6.9032238075 3.3828081305 0.00D+00 + 2 2.8902812123 1.7241114202 7.65D-01 + 3 2.0933989304 1.4828265037 4.99D-01 + 4 2.0936000699 1.4800855892 3.80D-01 + 5 2.0936005254 1.4800863812 1.75D-03 + 6 2.0936005229 1.4800863113 1.79D-04 + 7 2.0936005229 1.4800863133 6.16D-06 + 8 2.0936005229 1.4800863133 2.52D-07 + 9 2.0936005229 1.4800863133 1.05D-08 + 10 2.0936005229 1.4800863133 5.27D-09 + + PM localized orbitals (occ) : + + orbital e(au) occ atom(weight) ... + 1 -19.97428 2.000 5( 1.00) + 2 -15.85899 2.000 4( 1.00) + 3 -11.35852 2.000 3( 1.00) + 4 -11.21573 2.000 1( 1.00) + 5 -11.20522 2.000 2( 1.00) + 6 -5.60297 2.000 4( 0.99) + 7 -1.50680 2.000 5( 1.00) 3( 0.02) 2(-0.01) + 8 -1.11942 2.000 4( 0.59) 3( 0.43) + 9 -0.98145 2.000 5( 0.68) 3( 0.34) 4(-0.01) + 10 -0.95138 2.000 5( 0.61) 9( 0.38) + 11 -0.91410 2.000 2( 0.54) 1( 0.49) 3(-0.02) + 12 -0.84658 2.000 2( 0.53) 3( 0.52) 1(-0.02) 5(-0.02) 4(-0.01) + 13 -0.72719 2.000 2( 0.55) 8( 0.47) + 14 -0.72639 2.000 1( 0.54) 7( 0.47) + 15 -0.71575 2.000 1( 0.55) 6( 0.46) + 16 -0.56913 2.000 5( 0.93) 3( 0.06) + 17 -0.53091 2.000 4( 0.73) 3( 0.27) + 18 -0.52381 2.000 4( 0.92) 3( 0.09) 2(-0.02) 5(-0.01) + 19 -0.41885 2.000 2( 0.55) 1( 0.42) 3( 0.02) + + + iter Max. delocal Mean delocal Converge + ---- ------------ ------------ -------- + 1 6.5355502075 3.1255200226 0.00D+00 + 2 7.7538416396 1.3950964517 7.85D-01 + 3 2.9018313244 0.9121431551 7.77D-01 + 4 1.9261185914 0.8545335709 7.51D-01 + 5 1.9320439042 0.8527642998 1.68D-01 + 6 1.9329753486 0.8527200456 1.46D-02 + 7 1.9330475045 0.8527047008 4.68D-03 + 8 1.9330581441 0.8526997146 2.12D-03 + 9 1.9330605279 0.8526982155 8.17D-04 + 10 1.9330611476 0.8526977646 2.88D-04 + 11 1.9330613176 0.8526976287 9.67D-05 + 12 1.9330613664 0.8526975878 3.13D-05 + 13 1.9330613824 0.8526975755 9.93D-06 + 14 1.9330613862 0.8526975718 3.09D-06 + 15 1.9330613870 0.8526975706 9.70D-07 + 16 1.9330613865 0.8526975704 2.66D-07 + 17 1.9330613867 0.8526975703 1.17D-07 + 18 1.9330613882 0.8526975702 2.98D-08 + 19 1.9330613875 0.8526975702 1.05D-08 + 20 1.9330613875 0.8526975702 1.12D-08 + 21 1.9330613871 0.8526975702 7.45D-09 + + PM localized orbitals (vir) : + + orbital e(au) occ atom(weight) ... + 20 0.38042 0.000 8( 1.52) 2(-0.52) 1( 0.02) 7(-0.01) + 21 0.38560 0.000 9( 1.19) 3(-0.12) 5(-0.07) + 22 0.39930 0.000 7( 1.49) 1(-0.47) 6(-0.01) + 23 0.41512 0.000 1( 0.60) 2( 0.47) 3(-0.03) 6(-0.01) 7(-0.01) 8(-0.01) + 24 0.42355 0.000 6( 1.49) 1(-0.47) 7(-0.01) 3(-0.01) + 25 0.42621 0.000 3( 0.73) 4( 0.23) 5( 0.04) + 26 0.70197 0.000 3( 2.15) 4(-0.82) 2(-0.22) 5(-0.07) 9(-0.02) 6(-0.01) + 27 0.73611 0.000 3( 1.18) 2(-0.09) 4(-0.05) 5(-0.04) + 28 0.78638 0.000 1( 3.07) 2(-2.07) 3( 0.15) 7(-0.08) 6(-0.07) 4(-0.02) 8( 0.02) 5( 0.01) + 29 0.82766 0.000 2( 1.15) 3(-0.08) 1(-0.07) + 30 0.83659 0.000 3( 2.01) 5(-0.59) 2(-0.14) 9(-0.12) 4(-0.10) 1(-0.06) + 31 0.90971 0.000 1( 1.70) 6(-0.54) 2(-0.15) 7(-0.01) + 32 0.91249 0.000 2( 3.02) 3(-1.82) 1(-0.27) 5( 0.09) 8(-0.04) 6( 0.03) 4(-0.01) + 33 0.91679 0.000 3( 2.96) 2(-1.95) 1( 0.15) 5(-0.13) 4(-0.03) 6(-0.02) 8( 0.02) + 34 0.92757 0.000 1( 1.68) 7(-0.54) 2(-0.09) 3(-0.03) 6(-0.02) + 35 0.93173 0.000 1( 1.07) 2(-0.07) + 36 0.94596 0.000 2( 3.19) 1(-1.97) 3(-0.31) 7( 0.05) 6( 0.05) 4( 0.04) 8(-0.03) 5(-0.02) + 37 1.00786 0.000 2( 1.92) 8(-0.63) 1(-0.18) 3(-0.15) 7( 0.01) + 38 1.12061 0.000 3( 0.79) 5( 0.21) 9(-0.01) + 39 1.15075 0.000 2( 0.55) 3( 0.46) + 40 1.46216 0.000 6( 0.62) 1( 0.42) 2(-0.03) 7(-0.01) + 41 1.47461 0.000 5( 1.09) 3(-0.07) 9(-0.02) + 42 1.47543 0.000 7( 0.61) 1( 0.44) 2(-0.02) 6(-0.01) 3(-0.01) + 43 1.52317 0.000 8( 0.64) 2( 0.42) 3(-0.03) 1(-0.02) + 44 1.57801 0.000 1( 0.52) 2( 0.50) + 45 1.59168 0.000 9( 0.84) 5( 0.18) 3(-0.01) + 46 1.62619 0.000 4( 1.15) 3(-0.14) + 47 1.63930 0.000 3( 0.72) 4( 0.28) + 48 1.64757 0.000 4( 1.09) 3(-0.09) + 49 1.82008 0.000 7( 1.05) 1(-0.05) + 50 1.82862 0.000 6( 1.05) 1(-0.05) + 51 1.83180 0.000 9( 1.04) 5(-0.04) + 52 1.84800 0.000 8( 1.05) 2(-0.05) + 53 1.85187 0.000 5( 1.78) 3(-0.78) 9(-0.04) 2( 0.02) 1( 0.01) + 54 1.85362 0.000 9( 1.07) 5(-0.05) 3(-0.01) + 55 1.85857 0.000 4( 1.96) 3(-1.01) 2( 0.01) + 56 1.88755 0.000 4( 1.02) 3(-0.02) + 57 1.90603 0.000 7( 1.06) 1(-0.06) + 58 1.91982 0.000 6( 1.07) 1(-0.06) + 59 1.93395 0.000 8( 1.07) 2(-0.05) + 60 1.94721 0.000 5( 1.31) 9(-0.26) 3(-0.03) 2(-0.01) + 61 1.98627 0.000 5( 1.09) 3(-0.06) 9(-0.02) + 62 2.06566 0.000 1( 1.06) 6(-0.04) 2(-0.02) + 63 2.07182 0.000 1( 1.06) 7(-0.04) 2(-0.02) + 64 2.08676 0.000 3( 1.02) + 65 2.13013 0.000 2( 1.05) 8(-0.03) + 66 2.13064 0.000 3( 1.04) 4(-0.03) + 67 2.13965 0.000 2( 1.05) 1(-0.04) 3(-0.01) + 68 2.15475 0.000 7( 1.15) 1(-0.14) + 69 2.17169 0.000 6( 1.15) 1(-0.14) + 70 2.17612 0.000 8( 1.14) 2(-0.14) + 71 2.21666 0.000 9( 1.09) 5(-0.09) + 72 2.21821 0.000 3( 1.04) 5(-0.03) + 73 2.28108 0.000 2( 1.07) 3(-0.05) 1(-0.02) 8(-0.01) + 74 2.34587 0.000 3( 1.08) 4(-0.05) 2(-0.01) 5(-0.01) + 75 2.35663 0.000 1( 1.10) 2(-0.07) 7(-0.01) 6(-0.01) + 76 2.39003 0.000 3( 1.07) 2(-0.05) 4(-0.01) + 77 2.42008 0.000 2( 1.11) 1(-0.08) 8(-0.02) 3(-0.01) + 78 2.55338 0.000 1( 1.16) 6(-0.11) 2(-0.03) 7(-0.02) + 79 2.56915 0.000 1( 1.16) 7(-0.11) 2(-0.03) 6(-0.02) + 80 2.60999 0.000 2( 1.17) 8(-0.11) 1(-0.04) 3(-0.02) + 81 2.66574 0.000 5( 1.06) 9(-0.06) + 82 2.73071 0.000 5( 1.01) + 83 2.78006 0.000 4( 1.09) 3(-0.08) + 84 2.82200 0.000 5( 1.01) + 85 2.88699 0.000 4( 1.02) 3(-0.02) + 86 3.00518 0.000 4( 1.00) + 87 3.01227 0.000 4( 1.00) + 88 3.04877 0.000 4( 1.03) 3(-0.03) + 89 3.09343 0.000 5( 1.03) 9(-0.03) + 90 3.22486 0.000 5( 1.05) 3(-0.03) 9(-0.02) + + PM transformation (occ.) written to file + ./testjob.lmotrans + + Exiting Localization driver routine + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = -0.0000000 Z = 0.0000000 + + Dipole moment 0.6842748873 A.U. + DMX 0.3687094649 DMXEFC 0.0000000000 + DMY 0.5764420629 DMYEFC 0.0000000000 + DMZ -0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.6842748873 A.U. + + Dipole moment 1.7392664243 Debye(s) + DMX 0.9371730637 DMXEFC 0.0000000000 + DMY 1.4651806521 DMYEFC 0.0000000000 + DMZ -0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 1.7392664243 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + Task times cpu: 1.1s wall: 1.1s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 16 14 + current total bytes 0 0 + maximum total bytes 136904 22511304 + maximum total K-bytes 137 22512 + maximum total M-bytes 1 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 1.2s wall: 1.2s diff --git a/QA/tests/localize-pm-allyl/localize-pm-allyl.out b/QA/tests/localize-pm-allyl/localize-pm-allyl.out index 92ae24d701..b4af00bf23 100644 --- a/QA/tests/localize-pm-allyl/localize-pm-allyl.out +++ b/QA/tests/localize-pm-allyl/localize-pm-allyl.out @@ -1,10 +1,9 @@ -running on 6 processors - argument 1 = allyl_radical.nw + argument 1 = /home/workspace/jochena/nwchem/nwchem-ibo-improvements-2024-12/QA/tests/localize-pm-allyl/localize-pm-allyl.nw - Northwest Computational Chemistry Package (NWChem) 7.2.1 + Northwest Computational Chemistry Package (NWChem) 7.2.3 -------------------------------------------------------- @@ -37,21 +36,21 @@ running on 6 processors Job information --------------- - hostname = ja04 - program = /home/workspace/jochena/nwchem/loc-unr-pr/bin/LINUX64/nwchem - date = Thu Dec 28 09:45:11 2023 + hostname = ja31 + program = /home/workspace/jochena/nwchem/nwchem-ibo-improvements-2024-12/bin/LINUX64/nwchem + date = Fri Dec 20 14:51:30 2024 - compiled = Wed_Dec_27_15:35:48_2023 - source = /home/workspace/jochena/nwchem/loc-unr-pr - nwchem branch = 7.2.1 - nwchem revision = nwchem_on_git-5262-g4cee1d3a03 + compiled = Mon_Dec_16_15:34:08_2024 + source = /home/workspace/jochena/nwchem/nwchem-ibo-improvements-2024-12 + nwchem branch = 7.2.3 + nwchem revision = nwchem_on_git-5615-gd5b723226d ga revision = 5.8.0 - use scalapack = F - input = allyl_radical.nw + use scalapack = T + input = /home/workspace/jochena/nwchem/nwchem-ibo-improvements-2024-12/QA/tests/localize-pm-allyl/localize-pm-allyl.nw prefix = testjob. data base = ./testjob.db status = startup - nproc = 5 + nproc = 7 time left = -1s @@ -71,7 +70,7 @@ running on 6 processors --------------------- 0 permanent = . - 0 scratch = /tmp + 0 scratch = . @@ -226,7 +225,8 @@ running on 6 processors library name resolved from: environment library file name is: < - /home/workspace/jochena/nwchem/loc-unr-pr/src/basis/libraries/> + /home/workspace/jochena/nwchem/nwchem-ibo-improvements-2024-12/src/basis/librar + ies/> @@ -426,48 +426,48 @@ running on 6 processors 16 b1 17 a1 18 b1 19 a1 20 b1 21 b1 22 a1 - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 #quartets = 2.710D+04 #integrals = 7.890D+04 #direct = 0.0% #cached =100.0% - Integral file = /tmp/testjob.aoints.0 + Integral file = ./testjob.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 27633 + Max. records in memory = 3 Max. records in file = 368308 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = /tmp/testjob.gridpts.0 + Grid_pts file = ./testjob.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 147327 + Max. records in memory = 11 Max. recs in file = 1964136 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.83 25830616 + Heap Space remaining (MW): 25.88 25879776 Stack Space remaining (MW): 26.21 26213804 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -117.2043520728 -1.82D+02 6.04D-03 5.34D-02 0.2 + d= 0,ls=0.0,diis 1 -117.2043520728 -1.82D+02 6.04D-03 5.34D-02 0.4 6.35D-03 5.56D-02 - d= 0,ls=0.0,diis 2 -117.2344640777 -3.01D-02 1.65D-03 1.92D-03 0.2 + d= 0,ls=0.0,diis 2 -117.2344640777 -3.01D-02 1.65D-03 1.92D-03 0.5 1.73D-03 2.21D-03 - d= 0,ls=0.0,diis 3 -117.2355170466 -1.05D-03 8.35D-04 1.28D-03 0.2 + d= 0,ls=0.0,diis 3 -117.2355170466 -1.05D-03 8.35D-04 1.28D-03 0.5 8.19D-04 1.11D-03 - d= 0,ls=0.0,diis 4 -117.2362786507 -7.62D-04 3.90D-04 7.14D-05 0.3 + d= 0,ls=0.0,diis 4 -117.2362786507 -7.62D-04 3.90D-04 7.14D-05 0.5 2.22D-04 3.22D-05 - d= 0,ls=0.0,diis 5 -117.2363574889 -7.88D-05 5.71D-05 7.64D-06 0.3 + d= 0,ls=0.0,diis 5 -117.2363574889 -7.88D-05 5.71D-05 7.64D-06 0.6 1.82D-04 3.85D-05 Resetting Diis - d= 0,ls=0.0,diis 6 -117.2363785636 -2.11D-05 9.71D-05 5.68D-06 0.3 + d= 0,ls=0.0,diis 6 -117.2363785636 -2.11D-05 9.71D-05 5.68D-06 0.6 6.74D-05 6.46D-07 - d= 0,ls=0.0,diis 7 -117.2363826777 -4.11D-06 5.89D-06 1.48D-08 0.4 + d= 0,ls=0.0,diis 7 -117.2363826777 -4.11D-06 5.89D-06 1.48D-08 0.7 5.29D-06 1.52D-08 - d= 0,ls=0.0,diis 8 -117.2363826954 -1.77D-08 1.90D-06 2.21D-09 0.4 + d= 0,ls=0.0,diis 8 -117.2363826954 -1.77D-08 1.90D-06 2.21D-09 0.7 2.26D-06 2.66D-09 @@ -479,7 +479,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Numeric. integr. density = 23.000000851568 - Total iterative time = 0.3s + Total iterative time = 0.4s @@ -498,7 +498,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.018863D+01 Symmetry=a1 - MO Center= -1.3D-15, 1.3D-31, 4.4D-01, r^2= 5.1D-02 + MO Center= -1.3D-18, 0.0D+00, 4.4D-01, r^2= 5.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.989195 4 C s 1 0.077157 1 C s @@ -506,21 +506,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.030869 4 C s Vector 2 Occ=1.000000D+00 E=-1.018556D+01 Symmetry=b1 - MO Center= 1.4D-10, -4.3D-18, -2.0D-01, r^2= 1.5D+00 + MO Center= -2.9D-11, -7.2D-18, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.703625 1 C s 25 -0.703625 6 C s 2 0.025292 1 C s 26 -0.025292 6 C s Vector 3 Occ=1.000000D+00 E=-1.018550D+01 Symmetry=a1 - MO Center= -1.4D-10, 2.6D-28, -1.9D-01, r^2= 1.5D+00 + MO Center= 2.9D-11, 1.9D-28, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.699332 1 C s 25 0.699332 6 C s 14 -0.109414 4 C s Vector 4 Occ=1.000000D+00 E=-7.923042D-01 Symmetry=a1 - MO Center= 2.0D-15, 1.1D-18, 8.7D-02, r^2= 1.5D+00 + MO Center= -1.9D-15, 5.2D-18, 8.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.311971 4 C s 2 0.228055 1 C s @@ -530,7 +530,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.116502 6 C s 3 -0.080682 1 C px Vector 5 Occ=1.000000D+00 E=-6.811422D-01 Symmetry=b1 - MO Center= 1.4D-18, 6.6D-17, -1.1D-01, r^2= 2.6D+00 + MO Center= -4.8D-15, -1.7D-16, -1.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.291768 1 C s 26 -0.291768 6 C s @@ -540,7 +540,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 -0.111269 8 H s 10 0.097830 2 H s Vector 6 Occ=1.000000D+00 E=-5.566868D-01 Symmetry=a1 - MO Center= 4.3D-16, -1.0D-17, 4.2D-02, r^2= 2.8D+00 + MO Center= 4.8D-15, 3.4D-31, 4.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.242483 4 C s 19 0.232054 4 C s @@ -550,7 +550,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.139435 1 C pz 29 0.139435 6 C pz Vector 7 Occ=1.000000D+00 E=-4.777968D-01 Symmetry=a1 - MO Center= -3.7D-15, 7.8D-18, 1.8D-01, r^2= 2.9D+00 + MO Center= 1.5D-15, -1.1D-33, 1.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.276864 4 C pz 3 0.259085 1 C px @@ -560,7 +560,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 0.109836 3 H s 37 0.109836 8 H s Vector 8 Occ=1.000000D+00 E=-4.357457D-01 Symmetry=b1 - MO Center= -2.5D-15, 9.0D-18, -4.0D-01, r^2= 2.4D+00 + MO Center= 2.7D-15, 3.5D-17, -4.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.311509 4 C px 5 0.302460 1 C pz @@ -570,7 +570,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 0.131249 7 H s 9 0.119677 1 C pz Vector 9 Occ=1.000000D+00 E=-3.847617D-01 Symmetry=b1 - MO Center= 5.4D-16, -4.7D-34, -9.0D-03, r^2= 3.3D+00 + MO Center= -1.2D-16, -3.0D-34, -9.0D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.320549 1 C px 27 0.320549 6 C px @@ -580,7 +580,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 -0.127600 6 C pz 7 0.120127 1 C px Vector 10 Occ=1.000000D+00 E=-3.585917D-01 Symmetry=a1 - MO Center= 2.6D-15, -1.2D-17, 1.3D-01, r^2= 2.8D+00 + MO Center= -2.9D-15, 3.0D-32, 1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.325266 4 C pz 5 -0.256707 1 C pz @@ -590,7 +590,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 0.172540 7 H s 22 0.114703 4 C pz Vector 11 Occ=1.000000D+00 E=-3.175397D-01 Symmetry=b2 - MO Center= 7.3D-16, 3.3D-17, 5.7D-02, r^2= 1.9D+00 + MO Center= 5.9D-15, 7.3D-17, 5.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.354758 4 C py 4 0.316187 1 C py @@ -598,14 +598,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.213395 6 C py 21 0.210351 4 C py Vector 12 Occ=1.000000D+00 E=-1.933727D-01 Symmetry=a2 - MO Center= -4.9D-16, -7.0D-17, -2.0D-01, r^2= 2.6D+00 + MO Center= -6.1D-15, 1.4D-16, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.437338 1 C py 28 -0.437338 6 C py 8 0.388253 1 C py 32 -0.388253 6 C py Vector 13 Occ=0.000000D+00 E= 4.873411D-02 Symmetry=b2 - MO Center= -4.5D-17, -2.6D-17, 1.9D-01, r^2= 2.2D+00 + MO Center= -7.4D-17, -2.0D-16, 1.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.759037 4 C py 17 0.499591 4 C py @@ -613,7 +613,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 -0.285542 1 C py 28 -0.285542 6 C py Vector 14 Occ=0.000000D+00 E= 1.105924D-01 Symmetry=a1 - MO Center= 1.6D-16, 4.9D-17, 6.1D-01, r^2= 5.7D+00 + MO Center= 1.3D-16, -3.0D-17, 6.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.061885 3 H s 37 1.061885 8 H s @@ -623,7 +623,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.457779 4 C pz 11 0.382028 2 H s Vector 15 Occ=0.000000D+00 E= 1.336269D-01 Symmetry=a1 - MO Center= 2.4D-14, 1.5D-16, -6.8D-01, r^2= 4.8D+00 + MO Center= -3.3D-14, -1.6D-16, -6.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.242144 2 H s 35 1.242144 7 H s @@ -633,7 +633,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.319169 4 C pz 5 0.228905 1 C pz Vector 16 Occ=0.000000D+00 E= 1.502236D-01 Symmetry=b1 - MO Center= -2.6D-14, -2.3D-17, -4.4D-01, r^2= 6.2D+00 + MO Center= 2.8D-14, 1.2D-34, -4.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.778640 1 C s 30 -1.778640 6 C s @@ -643,7 +643,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 0.192477 6 C px 3 0.134343 1 C px Vector 17 Occ=0.000000D+00 E= 1.945381D-01 Symmetry=b1 - MO Center= -6.0D-14, -2.0D-18, -3.2D-01, r^2= 6.4D+00 + MO Center= 2.5D-14, 2.1D-18, -3.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.314625 3 H s 37 -1.314625 8 H s @@ -653,7 +653,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.240030 1 C pz 29 0.240030 6 C pz Vector 18 Occ=0.000000D+00 E= 1.994170D-01 Symmetry=a1 - MO Center= 4.5D-14, -1.6D-16, 7.2D-01, r^2= 5.4D+00 + MO Center= -1.7D-14, 1.3D-16, 7.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.241820 4 C s 24 -1.522620 5 H s @@ -663,7 +663,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.701435 4 C pz 6 -0.677862 1 C s Vector 19 Occ=0.000000D+00 E= 3.094262D-01 Symmetry=a1 - MO Center= -2.0D-14, -3.8D-17, -1.9D-01, r^2= 4.9D+00 + MO Center= -1.5D-14, 8.5D-17, -1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 3.509969 4 C s 22 -2.455881 4 C pz @@ -673,7 +673,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.886021 8 H s 11 0.504653 2 H s Vector 20 Occ=0.000000D+00 E= 3.735607D-01 Symmetry=b1 - MO Center= 3.7D-14, 2.6D-17, -1.1D-01, r^2= 4.4D+00 + MO Center= 9.9D-15, -1.0D-16, -1.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 3.515496 4 C px 6 -2.062663 1 C s @@ -683,7 +683,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 1.074280 7 H s 16 0.370034 4 C px Vector 21 Occ=0.000000D+00 E= 5.184720D-01 Symmetry=b1 - MO Center= -7.1D-16, 2.4D-32, 4.1D-01, r^2= 3.6D+00 + MO Center= 5.9D-16, -1.5D-16, 4.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.072150 4 C px 16 -0.518091 4 C px @@ -693,7 +693,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.368394 1 C pz 29 0.368394 6 C pz Vector 22 Occ=0.000000D+00 E= 5.272534D-01 Symmetry=b2 - MO Center= -7.2D-16, -1.4D-21, -1.6D-01, r^2= 3.2D+00 + MO Center= -1.3D-14, 2.3D-20, -1.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.683870 1 C py 8 -0.685405 1 C py @@ -701,7 +701,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 0.406451 4 C py 21 -0.138282 4 C py Vector 23 Occ=0.000000D+00 E= 5.453064D-01 Symmetry=a1 - MO Center= 2.6D-16, 5.0D-17, -3.8D-01, r^2= 2.6D+00 + MO Center= 1.4D-15, 1.2D-16, -3.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.588233 1 C px 31 0.588233 6 C px @@ -711,14 +711,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.295561 8 H s 2 -0.269548 1 C s Vector 24 Occ=0.000000D+00 E= 5.941277D-01 Symmetry=a2 - MO Center= 4.3D-15, -6.0D-16, -2.0D-01, r^2= 3.7D+00 + MO Center= 6.5D-15, 1.1D-16, -2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.869603 1 C py 32 -0.869603 6 C py 4 -0.756232 1 C py 28 0.756232 6 C py Vector 25 Occ=0.000000D+00 E= 6.528246D-01 Symmetry=a1 - MO Center= 5.7D-16, 6.3D-17, 5.6D-01, r^2= 2.3D+00 + MO Center= -1.7D-15, 1.0D-16, 5.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.810897 1 C pz 33 0.810897 6 C pz @@ -728,7 +728,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.361939 1 C px 27 -0.361939 6 C px Vector 26 Occ=0.000000D+00 E= 6.631011D-01 Symmetry=b2 - MO Center= -4.1D-15, -2.2D-22, 4.2D-01, r^2= 2.6D+00 + MO Center= 5.7D-15, 8.9D-20, 4.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.579206 4 C py 17 -1.006958 4 C py @@ -736,7 +736,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 0.311746 1 C py 28 0.311746 6 C py Vector 27 Occ=0.000000D+00 E= 6.728866D-01 Symmetry=a1 - MO Center= 1.0D-14, -1.2D-16, -3.4D-01, r^2= 3.8D+00 + MO Center= 4.2D-14, -1.1D-16, -3.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.256767 4 C s 6 0.900120 1 C s @@ -746,7 +746,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 10 -0.415485 2 H s 12 -0.413490 3 H s Vector 28 Occ=0.000000D+00 E= 6.940530D-01 Symmetry=b1 - MO Center= -6.7D-15, 5.7D-16, -1.6D-01, r^2= 3.6D+00 + MO Center= -3.8D-14, 4.8D-17, -1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.777706 4 C px 6 -0.696096 1 C s @@ -756,7 +756,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 0.385313 3 H s 36 -0.385313 8 H s Vector 29 Occ=0.000000D+00 E= 8.529369D-01 Symmetry=a1 - MO Center= -5.0D-18, -2.2D-18, -1.1D-01, r^2= 4.0D+00 + MO Center= -3.8D-14, -3.8D-18, -1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 3.040805 4 C pz 24 -1.790923 5 H s @@ -766,7 +766,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -1.102555 1 C px 31 1.102555 6 C px Vector 30 Occ=0.000000D+00 E= 8.824746D-01 Symmetry=b1 - MO Center= 3.5D-14, 1.1D-17, -1.2D-01, r^2= 5.1D+00 + MO Center= 9.1D-14, 6.3D-17, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.892821 1 C pz 33 -1.892821 6 C pz @@ -776,7 +776,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -1.166054 7 H s 7 0.794224 1 C px Vector 31 Occ=0.000000D+00 E= 9.258873D-01 Symmetry=a1 - MO Center= -3.3D-15, 2.0D-18, 6.7D-01, r^2= 3.4D+00 + MO Center= -2.0D-14, -1.3D-17, 6.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.903851 5 H s 22 -1.385920 4 C pz @@ -786,7 +786,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.496541 1 C pz 33 -0.496541 6 C pz Vector 32 Occ=0.000000D+00 E= 9.484157D-01 Symmetry=a1 - MO Center= -2.3D-14, -1.9D-17, 4.2D-02, r^2= 5.2D+00 + MO Center= -1.3D-13, 2.6D-17, 4.2D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.297346 1 C s 30 1.297346 6 C s @@ -796,7 +796,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.664925 6 C px 12 0.622769 3 H s Vector 33 Occ=0.000000D+00 E= 9.803830D-01 Symmetry=b1 - MO Center= -2.3D-15, 3.3D-18, -6.3D-01, r^2= 4.5D+00 + MO Center= 1.2D-13, -4.1D-19, -6.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.503241 4 C px 11 -1.269582 2 H s @@ -806,7 +806,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 0.786768 6 C pz 10 0.638921 2 H s Vector 34 Occ=0.000000D+00 E= 1.025991D+00 Symmetry=b1 - MO Center= 3.9D-14, 1.2D-17, -1.5D-01, r^2= 2.8D+00 + MO Center= 2.8D-15, 4.3D-17, -1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.901399 1 C s 30 -3.901399 6 C s @@ -816,7 +816,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.507381 1 C pz 33 -0.507381 6 C pz Vector 35 Occ=0.000000D+00 E= 1.165403D+00 Symmetry=a1 - MO Center= -9.0D-13, 2.0D-17, 4.4D-01, r^2= 2.9D+00 + MO Center= -4.2D-15, -2.5D-17, 4.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 5.965253 4 C s 6 -3.337609 1 C s @@ -826,7 +826,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.711459 1 C px 31 -0.711459 6 C px Vector 36 Occ=0.000000D+00 E= 1.170182D+00 Symmetry=b1 - MO Center= 8.6D-13, 2.8D-19, -1.8D-02, r^2= 4.1D+00 + MO Center= -2.0D-14, -3.5D-18, -1.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 3.503238 4 C px 9 -2.313617 1 C pz @@ -836,7 +836,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.626903 8 H s 10 -0.554108 2 H s Vector 37 Occ=0.000000D+00 E= 1.357576D+00 Symmetry=a1 - MO Center= -5.3D-15, 2.4D-18, 1.0D-02, r^2= 3.3D+00 + MO Center= 1.4D-14, -1.3D-18, 1.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 4.832214 4 C pz 19 -3.641134 4 C s @@ -850,26 +850,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.019220D+01 Symmetry=a1 - MO Center= 1.3D-16, 1.9D-32, 4.4D-01, r^2= 2.9D-02 + MO Center= -7.4D-20, 0.0D+00, 4.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.994927 4 C s 15 0.035889 4 C s 19 -0.032312 4 C s Vector 2 Occ=1.000000D+00 E=-1.017635D+01 Symmetry=b1 - MO Center= -5.0D-11, 3.6D-18, -2.0D-01, r^2= 1.5D+00 + MO Center= -2.4D-10, -6.1D-18, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.703756 1 C s 25 -0.703756 6 C s Vector 3 Occ=1.000000D+00 E=-1.017633D+01 Symmetry=a1 - MO Center= 5.0D-11, 8.1D-29, -2.0D-01, r^2= 1.5D+00 + MO Center= 2.4D-10, 2.2D-29, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.703543 1 C s 25 0.703543 6 C s Vector 4 Occ=1.000000D+00 E=-7.813210D-01 Symmetry=a1 - MO Center= -9.9D-16, -4.6D-18, 1.4D-01, r^2= 1.4D+00 + MO Center= -3.4D-17, 4.1D-33, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.334798 4 C s 19 0.228980 4 C s @@ -879,7 +879,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.108452 6 C s 23 0.086298 5 H s Vector 5 Occ=1.000000D+00 E=-6.548964D-01 Symmetry=b1 - MO Center= 7.0D-16, 2.5D-16, -9.3D-02, r^2= 2.6D+00 + MO Center= 5.3D-15, -1.9D-16, -9.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.285049 1 C s 26 -0.285049 6 C s @@ -889,7 +889,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 -0.120878 8 H s 10 0.104118 2 H s Vector 6 Occ=1.000000D+00 E=-5.495977D-01 Symmetry=a1 - MO Center= -1.6D-15, 2.3D-17, 3.5D-03, r^2= 2.9D+00 + MO Center= -6.3D-15, 7.4D-18, 3.5D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.224060 4 C s 19 0.208695 4 C s @@ -899,7 +899,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -0.145728 6 C s 34 -0.146430 7 H s Vector 7 Occ=1.000000D+00 E=-4.726166D-01 Symmetry=a1 - MO Center= 3.6D-15, 2.1D-17, 2.0D-01, r^2= 3.0D+00 + MO Center= -2.9D-15, 1.1D-31, 2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.281695 4 C pz 3 0.256916 1 C px @@ -909,7 +909,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.119903 1 C pz 29 0.119903 6 C pz Vector 8 Occ=1.000000D+00 E=-4.295553D-01 Symmetry=b1 - MO Center= -3.3D-15, -3.5D-17, -4.1D-01, r^2= 2.4D+00 + MO Center= 3.3D-15, 2.0D-32, -4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.320056 4 C px 5 0.293132 1 C pz @@ -919,7 +919,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 -0.138391 6 C px 9 0.109603 1 C pz Vector 9 Occ=1.000000D+00 E=-3.786139D-01 Symmetry=b1 - MO Center= 2.0D-15, 6.0D-18, -9.7D-03, r^2= 3.4D+00 + MO Center= 7.1D-16, -7.8D-34, -9.7D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.310580 1 C px 27 0.310580 6 C px @@ -929,7 +929,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 -0.127912 6 C pz 7 0.108943 1 C px Vector 10 Occ=1.000000D+00 E=-3.558635D-01 Symmetry=a1 - MO Center= -2.7D-16, -2.3D-31, 8.7D-02, r^2= 2.9D+00 + MO Center= 3.8D-16, -9.9D-18, 8.7D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.323275 4 C pz 5 -0.253791 1 C pz @@ -939,7 +939,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 0.178505 7 H s 22 0.111371 4 C pz Vector 11 Occ=1.000000D+00 E=-2.866724D-01 Symmetry=b2 - MO Center= -1.1D-15, 3.3D-16, 1.8D-01, r^2= 1.6D+00 + MO Center= 2.3D-15, 2.7D-16, 1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.445361 4 C py 21 0.304822 4 C py @@ -947,14 +947,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.160156 1 C py 32 0.160156 6 C py Vector 12 Occ=0.000000D+00 E=-6.885084D-02 Symmetry=a2 - MO Center= 2.1D-15, -4.4D-16, -2.0D-01, r^2= 2.8D+00 + MO Center= -5.4D-17, 2.6D-16, -2.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.432503 1 C py 32 -0.432503 6 C py 4 0.397830 1 C py 28 -0.397830 6 C py Vector 13 Occ=0.000000D+00 E= 7.554204D-02 Symmetry=b2 - MO Center= -1.4D-15, -4.5D-16, 5.0D-02, r^2= 2.6D+00 + MO Center= -2.2D-15, -5.8D-18, 5.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.710597 4 C py 8 -0.555117 1 C py @@ -962,7 +962,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 -0.295128 1 C py 28 -0.295128 6 C py Vector 14 Occ=0.000000D+00 E= 1.140442D-01 Symmetry=a1 - MO Center= 1.2D-14, 5.5D-17, 8.5D-01, r^2= 5.1D+00 + MO Center= 2.7D-14, -1.8D-17, 8.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -1.223162 5 H s 19 1.120662 4 C s @@ -972,7 +972,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.500618 6 C px 18 0.240558 4 C pz Vector 15 Occ=0.000000D+00 E= 1.380966D-01 Symmetry=a1 - MO Center= -1.5D-16, 4.2D-16, -8.8D-01, r^2= 4.6D+00 + MO Center= -1.8D-15, -2.0D-18, -8.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.288027 2 H s 35 1.288027 7 H s @@ -982,7 +982,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.269610 4 C pz 5 0.221668 1 C pz Vector 16 Occ=0.000000D+00 E= 1.591527D-01 Symmetry=b1 - MO Center= 1.0D-14, 5.1D-17, -4.2D-01, r^2= 6.3D+00 + MO Center= -1.6D-14, -1.9D-17, -4.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.767337 1 C s 30 -1.767337 6 C s @@ -992,7 +992,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 0.226763 6 C px 3 0.137385 1 C px Vector 17 Occ=0.000000D+00 E= 1.987900D-01 Symmetry=b1 - MO Center= -3.2D-15, 2.0D-17, -3.5D-01, r^2= 6.4D+00 + MO Center= -1.1D-14, -1.2D-17, -3.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.307085 3 H s 37 -1.307085 8 H s @@ -1002,7 +1002,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.240846 1 C pz 29 0.240846 6 C pz Vector 18 Occ=0.000000D+00 E= 2.023402D-01 Symmetry=a1 - MO Center= -1.9D-14, -3.5D-17, 7.0D-01, r^2= 5.5D+00 + MO Center= 3.3D-15, -8.4D-18, 7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.136848 4 C s 24 -1.489193 5 H s @@ -1012,7 +1012,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 -0.711350 7 H s 6 -0.689344 1 C s Vector 19 Occ=0.000000D+00 E= 3.122795D-01 Symmetry=a1 - MO Center= 2.1D-15, 2.0D-19, -2.3D-01, r^2= 4.9D+00 + MO Center= 6.7D-16, 3.1D-19, -2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 3.554960 4 C s 22 -2.448637 4 C pz @@ -1022,7 +1022,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.856774 8 H s 11 0.517619 2 H s Vector 20 Occ=0.000000D+00 E= 3.774371D-01 Symmetry=b1 - MO Center= 2.9D-16, -1.2D-16, -1.0D-01, r^2= 4.4D+00 + MO Center= 2.2D-15, 3.6D-18, -1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 3.542853 4 C px 6 -2.090481 1 C s @@ -1032,7 +1032,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 35 1.061877 7 H s 16 0.352910 4 C px Vector 21 Occ=0.000000D+00 E= 5.219394D-01 Symmetry=b1 - MO Center= -2.4D-15, -6.5D-18, 4.1D-01, r^2= 3.6D+00 + MO Center= 8.3D-16, 2.3D-18, 4.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.085056 4 C px 16 -0.531163 4 C px @@ -1042,7 +1042,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.360958 1 C pz 29 0.360958 6 C pz Vector 22 Occ=0.000000D+00 E= 5.490252D-01 Symmetry=a1 - MO Center= 2.5D-16, -3.0D-17, -3.7D-01, r^2= 2.6D+00 + MO Center= 1.6D-15, -8.9D-18, -3.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.556444 1 C px 31 0.556444 6 C px @@ -1052,7 +1052,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 0.299349 8 H s 10 -0.270669 2 H s Vector 23 Occ=0.000000D+00 E= 5.590145D-01 Symmetry=b2 - MO Center= 1.7D-15, 3.9D-20, 2.4D-02, r^2= 2.8D+00 + MO Center= -8.0D-17, -9.5D-21, 2.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.623372 1 C py 28 0.623372 6 C py @@ -1060,14 +1060,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 -0.481101 1 C py 32 -0.481101 6 C py Vector 24 Occ=0.000000D+00 E= 6.397364D-01 Symmetry=a2 - MO Center= 2.1D-15, -5.4D-16, -2.0D-01, r^2= 3.6D+00 + MO Center= 1.1D-17, 1.1D-20, -2.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.848463 1 C py 32 0.848463 6 C py 4 0.777742 1 C py 28 -0.777742 6 C py Vector 25 Occ=0.000000D+00 E= 6.571127D-01 Symmetry=a1 - MO Center= 3.9D-16, -3.0D-17, 5.8D-01, r^2= 2.3D+00 + MO Center= 2.2D-16, -2.3D-16, 5.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.768800 1 C pz 33 0.768800 6 C pz @@ -1077,7 +1077,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 -0.386911 4 C s 3 0.371314 1 C px Vector 26 Occ=0.000000D+00 E= 6.650933D-01 Symmetry=b2 - MO Center= -3.7D-15, 1.2D-20, 2.5D-01, r^2= 3.0D+00 + MO Center= -4.6D-16, -2.6D-21, 2.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.511068 4 C py 17 -0.893198 4 C py @@ -1085,7 +1085,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 0.461192 1 C py 28 0.461192 6 C py Vector 27 Occ=0.000000D+00 E= 6.806360D-01 Symmetry=a1 - MO Center= -2.2D-14, -2.5D-16, -3.4D-01, r^2= 3.7D+00 + MO Center= 1.2D-15, 9.9D-18, -3.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.332375 4 C s 15 -0.867716 4 C s @@ -1095,7 +1095,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.418566 1 C pz 10 -0.419445 2 H s Vector 28 Occ=0.000000D+00 E= 7.033099D-01 Symmetry=b1 - MO Center= 2.4D-14, 8.3D-16, -1.6D-01, r^2= 3.5D+00 + MO Center= 1.1D-15, -3.7D-17, -1.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.788288 4 C px 20 -0.674094 4 C px @@ -1105,7 +1105,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 0.380833 3 H s 36 -0.380833 8 H s Vector 29 Occ=0.000000D+00 E= 8.556738D-01 Symmetry=a1 - MO Center= 8.8D-16, -3.5D-18, 5.4D-03, r^2= 3.9D+00 + MO Center= 8.6D-16, 2.6D-19, 5.4D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 3.086266 4 C pz 24 -1.884454 5 H s @@ -1115,7 +1115,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -1.103664 1 C px 31 1.103664 6 C px Vector 30 Occ=0.000000D+00 E= 8.884970D-01 Symmetry=b1 - MO Center= 5.2D-15, 2.7D-17, -1.4D-01, r^2= 5.0D+00 + MO Center= 1.3D-14, 2.1D-18, -1.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.858665 1 C pz 33 -1.858665 6 C pz @@ -1125,7 +1125,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -1.163680 6 C s 7 0.790994 1 C px Vector 31 Occ=0.000000D+00 E= 9.261122D-01 Symmetry=a1 - MO Center= -1.1D-15, -2.4D-17, 6.3D-01, r^2= 3.5D+00 + MO Center= -4.6D-15, -6.2D-19, 6.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.832808 5 H s 22 -1.238210 4 C pz @@ -1135,7 +1135,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.575791 1 C pz 33 -0.575791 6 C pz Vector 32 Occ=0.000000D+00 E= 9.551284D-01 Symmetry=a1 - MO Center= -8.8D-14, -1.8D-17, -1.9D-02, r^2= 5.1D+00 + MO Center= -3.8D-14, -7.2D-18, -1.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.189721 1 C s 30 1.189721 6 C s @@ -1145,7 +1145,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.703016 6 C px 15 -0.633826 4 C s Vector 33 Occ=0.000000D+00 E= 9.846395D-01 Symmetry=b1 - MO Center= 6.8D-14, -3.4D-18, -5.8D-01, r^2= 4.5D+00 + MO Center= 4.1D-14, -2.1D-18, -5.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.669935 4 C px 11 -1.220491 2 H s @@ -1155,7 +1155,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 0.803932 6 C pz 10 0.633004 2 H s Vector 34 Occ=0.000000D+00 E= 1.045939D+00 Symmetry=b1 - MO Center= 1.1D-14, -2.6D-17, -1.8D-01, r^2= 3.0D+00 + MO Center= 2.4D-14, -1.1D-18, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.964977 1 C s 30 -3.964977 6 C s @@ -1165,7 +1165,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 -0.504400 6 C pz 11 -0.478805 2 H s Vector 35 Occ=0.000000D+00 E= 1.171369D+00 Symmetry=a1 - MO Center= -9.7D-14, 3.8D-18, 4.3D-01, r^2= 3.0D+00 + MO Center= -2.9D-14, -1.3D-18, 4.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 5.876531 4 C s 6 -3.385953 1 C s @@ -1175,7 +1175,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.681526 1 C px 31 -0.681526 6 C px Vector 36 Occ=0.000000D+00 E= 1.174800D+00 Symmetry=b1 - MO Center= 7.0D-14, -4.2D-18, -2.6D-02, r^2= 4.0D+00 + MO Center= -4.0D-15, 4.8D-20, -2.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 3.481140 4 C px 9 -2.330247 1 C pz @@ -1185,7 +1185,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.648763 8 H s 10 -0.550384 2 H s Vector 37 Occ=0.000000D+00 E= 1.358683D+00 Symmetry=a1 - MO Center= 3.1D-14, -1.7D-18, 5.2D-03, r^2= 3.3D+00 + MO Center= -6.2D-16, -7.4D-19, 5.2D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 4.833408 4 C pz 19 -3.660693 4 C s @@ -1247,13 +1247,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 2 0 0 -13.129896 -65.543410 -58.422013 110.835527 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 1 0 1 -0.000000 -0.000000 0.000000 -0.000000 2 0 2 0 -16.084355 -9.130938 -6.953417 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -13.018523 -20.219446 -19.720804 26.921727 - Parallel integral file used 5 records with 0 large values + Parallel integral file used 7 records with 0 large values @@ -1281,22 +1281,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 1.9047701566 1.5857194366 7.12D-03 5 1.9047640836 1.5857186563 2.25D-04 6 1.9047635632 1.5857186044 1.25D-05 - 7 1.9047635601 1.5857186019 6.15D-07 - 8 1.9047635602 1.5857186019 2.27D-08 - 9 1.9047635602 1.5857186019 0.00D+00 - - 1 -10.127192 1.000 6( 1.00) - 2 -10.127192 1.000 1( 1.00) - 3 -10.124554 1.000 4( 1.00) - 4 -0.628127 1.000 1( 0.56) 4( 0.48) 5(-0.01) - 5 -0.628127 1.000 6( 0.56) 4( 0.48) 5(-0.01) - 6 -0.524879 1.000 6( 0.59) 7( 0.44) 4(-0.01) 8(-0.01) - 7 -0.524879 1.000 1( 0.59) 2( 0.44) 4(-0.01) 3(-0.01) - 8 -0.524877 1.000 1( 0.58) 3( 0.44) 2(-0.01) - 9 -0.524877 1.000 6( 0.58) 8( 0.44) 7(-0.01) - 10 -0.512008 1.000 4( 0.55) 5( 0.47) 6(-0.01) 1(-0.01) - 11 -0.255456 1.000 1( 0.80) 4( 0.20) - 12 -0.255456 1.000 6( 0.80) 4( 0.20) + 7 1.9047635589 1.5857186019 6.15D-07 + 8 1.9047635601 1.5857186019 2.27D-08 + 9 1.9047635602 1.5857186019 5.27D-09 + + PM localized orbitals (occ) : + + orbital e(au) occ atom(weight) ... + 1 -10.12719 1.000 1( 1.00) + 2 -10.12719 1.000 6( 1.00) + 3 -10.12455 1.000 4( 1.00) + 4 -0.62813 1.000 6( 0.56) 4( 0.48) 5(-0.01) + 5 -0.62813 1.000 1( 0.56) 4( 0.48) 5(-0.01) + 6 -0.52488 1.000 1( 0.59) 2( 0.44) 4(-0.01) 3(-0.01) + 7 -0.52488 1.000 6( 0.59) 7( 0.44) 4(-0.01) 8(-0.01) + 8 -0.52488 1.000 6( 0.58) 8( 0.44) 7(-0.01) + 9 -0.52488 1.000 1( 0.58) 3( 0.44) 2(-0.01) + 10 -0.51201 1.000 4( 0.55) 5( 0.47) 1(-0.01) 6(-0.01) + 11 -0.25546 1.000 1( 0.80) 4( 0.20) + 12 -0.25546 1.000 6( 0.80) 4( 0.20) iter Max. delocal Mean delocal Converge @@ -1305,43 +1308,46 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 3.6740579588 1.2171387504 7.85D-01 3 2.6274985650 0.9490790944 7.79D-01 4 2.2531834883 0.8822025972 7.10D-01 - 5 2.2531834714 0.8816443203 3.37D-02 - 6 2.2531834714 0.8816095406 5.65D-03 - 7 2.2531834714 0.8816061414 1.30D-03 - 8 2.2531834714 0.8816058148 2.77D-04 - 9 2.2531834714 0.8816057295 5.86D-05 - 10 2.2531834714 0.8816057056 1.26D-05 - 11 2.2531834714 0.8816056998 2.70D-06 - 12 2.2531834714 0.8816056985 5.77D-07 - 13 2.2531834714 0.8816056982 1.23D-07 - 14 2.2531834714 0.8816056981 2.66D-08 - 15 2.2531834714 0.8816056979 5.27D-09 - - 13 0.106282 0.000 4( 0.60) 6( 0.20) 1( 0.20) - 14 0.141616 0.000 3( 0.71) 1( 0.33) 4(-0.03) - 15 0.141616 0.000 8( 0.71) 6( 0.33) 4(-0.03) - 16 0.148102 0.000 2( 0.71) 1( 0.33) 4(-0.03) - 17 0.148102 0.000 7( 0.71) 6( 0.33) 4(-0.03) - 18 0.151257 0.000 4( 1.10) 1(-0.05) 6(-0.05) - 19 0.169598 0.000 7( 1.34) 6(-0.31) 8(-0.01) - 20 0.169598 0.000 2( 1.34) 1(-0.31) 3(-0.01) - 21 0.175630 0.000 8( 1.34) 6(-0.32) 7(-0.01) - 22 0.175630 0.000 3( 1.34) 1(-0.32) 2(-0.01) - 23 0.179280 0.000 6( 1.56) 8(-0.45) 4(-0.11) - 24 0.179280 0.000 1( 1.56) 3(-0.45) 4(-0.11) - 25 0.180818 0.000 4( 1.75) 5(-0.53) 1(-0.12) 6(-0.12) - 26 0.202787 0.000 5( 0.72) 4( 0.34) 6(-0.02) 1(-0.02) - 27 0.211256 0.000 5( 1.40) 4(-0.38) - 28 0.215876 0.000 1( 1.57) 2(-0.45) 4(-0.14) - 29 0.215876 0.000 6( 1.57) 7(-0.45) 4(-0.14) - 30 0.234931 0.000 4( 2.06) 1(-0.86) 6(-0.21) - 31 0.234931 0.000 4( 2.06) 6(-0.86) 1(-0.21) - 32 0.315868 0.000 1( 0.51) 4( 0.50) - 33 0.315868 0.000 6( 0.51) 4( 0.50) - 34 0.320354 0.000 6( 1.85) 4(-0.86) 1( 0.03) 5(-0.02) - 35 0.320354 0.000 1( 1.85) 4(-0.86) 6( 0.03) 5(-0.02) - 36 0.571468 0.000 6( 1.05) 4(-0.05) - 37 0.571468 0.000 1( 1.05) 4(-0.05) + 5 2.2531834715 0.8816443203 3.37D-02 + 6 2.2531834715 0.8816095406 5.65D-03 + 7 2.2531834715 0.8816061414 1.30D-03 + 8 2.2531834715 0.8816058148 2.77D-04 + 9 2.2531834715 0.8816057295 5.86D-05 + 10 2.2531834715 0.8816057056 1.26D-05 + 11 2.2531834715 0.8816056997 2.70D-06 + 12 2.2531834715 0.8816056983 5.77D-07 + 13 2.2531834715 0.8816056976 1.23D-07 + 14 2.2531834715 0.8816056980 2.71D-08 + 15 2.2531834715 0.8816056981 5.27D-09 + + PM localized orbitals (vir) : + + orbital e(au) occ atom(weight) ... + 13 0.04929 0.000 4( 0.60) 6( 0.20) 1( 0.20) + 14 0.42682 0.000 5( 1.40) 4(-0.38) + 15 0.47016 0.000 8( 1.34) 6(-0.32) 7(-0.01) + 16 0.47016 0.000 3( 1.34) 1(-0.32) 2(-0.01) + 17 0.48486 0.000 2( 1.34) 1(-0.31) 3(-0.01) + 18 0.48486 0.000 7( 1.34) 6(-0.31) 8(-0.01) + 19 0.51767 0.000 6( 0.51) 4( 0.50) + 20 0.51767 0.000 1( 0.51) 4( 0.50) + 21 0.57272 0.000 6( 1.05) 4(-0.05) + 22 0.57272 0.000 1( 1.05) 4(-0.05) + 23 0.62230 0.000 7( 0.71) 6( 0.33) 4(-0.03) + 24 0.62230 0.000 2( 0.71) 1( 0.33) 4(-0.03) + 25 0.63466 0.000 3( 0.71) 1( 0.33) 4(-0.03) + 26 0.63466 0.000 8( 0.71) 6( 0.33) 4(-0.03) + 27 0.63849 0.000 4( 1.10) 1(-0.05) 6(-0.05) + 28 0.71333 0.000 5( 0.72) 4( 0.34) 6(-0.02) 1(-0.02) + 29 0.72515 0.000 1( 1.85) 4(-0.86) 6( 0.03) 5(-0.02) + 30 0.72515 0.000 6( 1.85) 4(-0.86) 1( 0.03) 5(-0.02) + 31 0.79585 0.000 1( 1.56) 3(-0.45) 4(-0.11) + 32 0.79585 0.000 6( 1.56) 8(-0.45) 4(-0.11) + 33 0.80169 0.000 6( 1.57) 7(-0.45) 4(-0.14) + 34 0.80169 0.000 1( 1.57) 2(-0.45) 4(-0.14) + 35 0.84995 0.000 4( 2.06) 6(-0.86) 1(-0.21) + 36 0.84995 0.000 4( 2.06) 1(-0.86) 6(-0.21) + 37 0.91947 0.000 4( 1.75) 5(-0.53) 1(-0.12) 6(-0.12) PM transformation (occ.) written to file ./testjob.lmotrans_A @@ -1359,66 +1365,72 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 2.3194047351 1.6958284717 3.14D-04 6 2.3194047351 1.6958284482 1.38D-05 7 2.3194047351 1.6958284476 3.42D-07 - 8 2.3194047351 1.6958284476 0.00D+00 - - 1 -10.126831 1.000 4( 1.00) - 2 -10.120729 1.000 6( 1.00) - 3 -10.120729 1.000 1( 1.00) - 4 -0.624331 1.000 4( 0.52) 6( 0.51) 5(-0.01) 7(-0.01) - 5 -0.624331 1.000 4( 0.52) 1( 0.51) 5(-0.01) 2(-0.01) - 6 -0.517625 1.000 4( 0.56) 5( 0.46) 1(-0.01) 6(-0.01) - 7 -0.508351 1.000 1( 0.53) 3( 0.48) 2(-0.01) - 8 -0.508351 1.000 6( 0.53) 8( 0.48) 7(-0.01) - 9 -0.508032 1.000 6( 0.54) 7( 0.48) 8(-0.01) - 10 -0.508032 1.000 1( 0.54) 2( 0.48) 3(-0.01) - 11 -0.286672 1.000 4( 0.59) 6( 0.21) 1( 0.21) + 8 2.3194047351 1.6958284476 5.27D-09 + + PM localized orbitals (occ) : + + orbital e(au) occ atom(weight) ... + 1 -10.12683 1.000 4( 1.00) + 2 -10.12073 1.000 1( 1.00) + 3 -10.12073 1.000 6( 1.00) + 4 -0.62433 1.000 4( 0.52) 1( 0.51) 5(-0.01) 2(-0.01) + 5 -0.62433 1.000 4( 0.52) 6( 0.51) 5(-0.01) 7(-0.01) + 6 -0.51762 1.000 4( 0.56) 5( 0.46) 1(-0.01) 6(-0.01) + 7 -0.50835 1.000 6( 0.53) 8( 0.48) 7(-0.01) + 8 -0.50835 1.000 1( 0.53) 3( 0.48) 2(-0.01) + 9 -0.50803 1.000 6( 0.54) 7( 0.48) 8(-0.01) + 10 -0.50803 1.000 1( 0.54) 2( 0.48) 3(-0.01) + 11 -0.28667 1.000 4( 0.59) 1( 0.21) 6( 0.21) iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- 1 6.1890992881 3.3496158079 0.00D+00 - 2 4.9938660018 1.4228466242 7.85D-01 - 3 2.1105100136 0.9206475339 7.83D-01 - 4 1.9146964810 0.8806102935 2.50D-01 - 5 1.9121131905 0.8801978385 7.72D-02 - 6 1.9117665341 0.8801838830 1.37D-02 - 7 1.9117452414 0.8801830262 3.16D-03 - 8 1.9117399680 0.8801831497 7.27D-04 - 9 1.9117385814 0.8801831530 1.65D-04 - 10 1.9117382555 0.8801831495 3.78D-05 - 11 1.9117381811 0.8801831481 8.69D-06 - 12 1.9117381633 0.8801831477 2.01D-06 - 13 1.9117381572 0.8801831476 4.66D-07 - 14 1.9117381582 0.8801831476 1.08D-07 - 15 1.9117381596 0.8801831477 2.39D-08 - 16 1.9117381592 0.8801831477 7.45D-09 - - 12 1.801322 0.000 6( 0.81) 4( 0.20) 1(-0.01) - 13 1.801322 0.000 1( 0.81) 4( 0.20) 6(-0.01) - 14 1.882100 0.000 3( 0.68) 1( 0.36) 4(-0.03) - 15 1.882100 0.000 8( 0.68) 6( 0.36) 4(-0.03) - 16 1.888685 0.000 2( 0.68) 1( 0.36) 4(-0.03) - 17 1.888685 0.000 7( 0.68) 6( 0.36) 4(-0.03) - 18 1.904102 0.000 7( 1.33) 6(-0.30) 8(-0.01) - 19 1.904102 0.000 2( 1.33) 1(-0.30) 3(-0.01) - 20 1.910380 0.000 8( 1.33) 6(-0.31) 7(-0.01) - 21 1.910380 0.000 3( 1.33) 1(-0.31) 2(-0.01) - 22 1.912438 0.000 1( 1.55) 3(-0.44) 4(-0.11) - 23 1.912438 0.000 6( 1.55) 8(-0.44) 4(-0.11) - 24 1.918287 0.000 4( 1.76) 5(-0.53) 1(-0.13) 6(-0.13) - 25 1.939169 0.000 5( 0.74) 4( 0.33) 1(-0.02) 6(-0.02) - 26 1.943974 0.000 5( 1.41) 4(-0.39) - 27 1.945489 0.000 6( 1.57) 7(-0.44) 4(-0.14) - 28 1.945489 0.000 1( 1.57) 2(-0.44) 4(-0.14) - 29 1.970617 0.000 4( 2.06) 1(-0.86) 6(-0.20) 7( 0.01) - 30 1.970617 0.000 4( 2.06) 6(-0.86) 1(-0.20) 2( 0.01) - 31 2.052539 0.000 6( 1.86) 4(-0.87) 1( 0.03) 5(-0.02) - 32 2.052539 0.000 1( 1.86) 4(-0.87) 6( 0.03) 5(-0.02) - 33 2.054258 0.000 6( 0.55) 4( 0.47) 1(-0.01) - 34 2.054258 0.000 1( 0.55) 4( 0.47) 6(-0.01) - 35 2.406100 0.000 1( 1.05) 4(-0.05) - 36 2.406100 0.000 6( 1.05) 4(-0.05) - 37 2.411032 0.000 4( 1.11) 6(-0.05) 1(-0.05) + 2 4.8199713533 1.3658441184 7.85D-01 + 3 2.4842781809 0.9398091101 7.13D-01 + 4 1.9154151977 0.8801664434 3.83D-01 + 5 1.9118945214 0.8801481432 7.26D-02 + 6 1.9117715577 0.8801818651 1.81D-02 + 7 1.9117442810 0.8801826440 3.29D-03 + 8 1.9117393367 0.8801830186 6.52D-04 + 9 1.9117384367 0.8801831144 1.39D-04 + 10 1.9117382262 0.8801831388 3.31D-05 + 11 1.9117381755 0.8801831453 7.78D-06 + 12 1.9117381628 0.8801831469 1.82D-06 + 13 1.9117381592 0.8801831473 4.24D-07 + 14 1.9117381590 0.8801831476 9.83D-08 + 15 1.9117381591 0.8801831477 2.27D-08 + 16 1.9117381615 0.8801831475 5.27D-09 + + PM localized orbitals (vir) : + + orbital e(au) occ atom(weight) ... + 12 0.01025 0.000 6( 0.81) 4( 0.20) 1(-0.01) + 13 0.01025 0.000 1( 0.81) 4( 0.20) 6(-0.01) + 14 0.41914 0.000 5( 1.41) 4(-0.39) + 15 0.49246 0.000 8( 1.33) 6(-0.31) 7(-0.01) + 16 0.49246 0.000 3( 1.33) 1(-0.31) 2(-0.01) + 17 0.50712 0.000 7( 1.33) 6(-0.30) 8(-0.01) + 18 0.50712 0.000 2( 1.33) 1(-0.30) 3(-0.01) + 19 0.53027 0.000 6( 0.55) 4( 0.47) 1(-0.01) + 20 0.53027 0.000 1( 0.55) 4( 0.47) 6(-0.01) + 21 0.60569 0.000 2( 0.68) 1( 0.36) 4(-0.03) + 22 0.60569 0.000 7( 0.68) 6( 0.36) 4(-0.03) + 23 0.61503 0.000 1( 1.05) 4(-0.05) + 24 0.61503 0.000 6( 1.05) 4(-0.05) + 25 0.61845 0.000 3( 0.68) 1( 0.36) 4(-0.03) + 26 0.61845 0.000 8( 0.68) 6( 0.36) 4(-0.03) + 27 0.61996 0.000 4( 1.11) 6(-0.05) 1(-0.05) + 28 0.71901 0.000 5( 0.74) 4( 0.33) 6(-0.02) 1(-0.02) + 29 0.73131 0.000 6( 1.86) 4(-0.87) 1( 0.03) 5(-0.02) + 30 0.73131 0.000 1( 1.86) 4(-0.87) 6( 0.03) 5(-0.02) + 31 0.80846 0.000 6( 1.55) 8(-0.44) 4(-0.11) + 32 0.80846 0.000 1( 1.55) 3(-0.44) 4(-0.11) + 33 0.81505 0.000 1( 1.57) 2(-0.44) 4(-0.14) + 34 0.81505 0.000 6( 1.57) 7(-0.44) 4(-0.14) + 35 0.85229 0.000 4( 2.06) 1(-0.86) 6(-0.20) 7( 0.01) + 36 0.85229 0.000 4( 2.06) 6(-0.86) 1(-0.20) 2( 0.01) + 37 0.91468 0.000 4( 1.76) 5(-0.53) 6(-0.13) 1(-0.13) PM transformation (occ.) written to file ./testjob.lmotrans_B @@ -1448,7 +1460,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 a.u. = 2.541766 Debyes - Task times cpu: 0.4s wall: 0.4s + Task times cpu: 0.5s wall: 0.5s NWChem Input Module @@ -1470,9 +1482,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 22 57 current total bytes 0 0 - maximum total bytes 3070104 22513544 - maximum total K-bytes 3071 22514 - maximum total M-bytes 4 23 + maximum total bytes 2676856 22513544 + maximum total K-bytes 2677 22514 + maximum total M-bytes 3 23 CITATION @@ -1528,4 +1540,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 0.4s wall: 0.4s + Total times cpu: 0.8s wall: 0.8s diff --git a/src/property/localization_driver.F b/src/property/localization_driver.F index 2b545a5119..8860c38dfe 100644 --- a/src/property/localization_driver.F +++ b/src/property/localization_driver.F @@ -304,7 +304,7 @@ c save g_sc in g_sc0 to calculate the loc. transform later call ga_copy(g_sc, g_sc0) - if (loc_opt.eq.0) then + if (loc_opt.eq.0 .or. loc_opt.eq.2) then ltyp = 'occ' call pm_localization(rtdb, geom, ltyp, basis, @@ -315,7 +315,9 @@ c save g_sc in g_sc0 to calculate the loc. transform later & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), & dbl_mb(k_pop), int_mb(k_list)) - else if (loc_opt.eq.1) then + end if + + if (loc_opt.eq.1 .or. loc_opt.eq.2) then ltyp = 'vir' call pm_localization(rtdb, geom, ltyp, basis, @@ -326,30 +328,6 @@ c save g_sc in g_sc0 to calculate the loc. transform later & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), & dbl_mb(k_pop), int_mb(k_list)) - else if (loc_opt.eq.2) then - - ltyp = 'occ' - call pm_localization(rtdb, geom, ltyp, basis, - & g_movecs(ispin), g_sc, g_sc0, - & nocc, nvir, nmo, nbf, natoms, - & dbl_mb(k_eval+(ispin-1)*nbf), - & dbl_mb(k_occ+(ispin-1)*nbf), - & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), - & dbl_mb(k_pop), int_mb(k_list)) - - ltyp = 'vir' - call pm_localization(rtdb, geom, ltyp, basis, - & g_movecs(ispin), g_sc, g_sc0, - & nocc, nvir, nmo, nbf, natoms, - & dbl_mb(k_eval+(ispin-1)*nbf), - & dbl_mb(k_occ+(ispin-1)*nbf), - & dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc), - & dbl_mb(k_pop), int_mb(k_list)) - - else - call errquit(pname//': loc_opt out of range',loc_opt, - & UNKNOWN_ERR) - end if c write transformation for this spin to scratch file @@ -415,6 +393,8 @@ c ================= & errquit(pname//': Boys loc. not supported for open shell', & nspin, INPUT_ERR) + ispin = 1 + if (loc_opt.gt.0) call & errquit(pname//': Boys loc. not supported for virtuals', & loc_opt, INPUT_ERR) @@ -438,7 +418,7 @@ c calculate dipole-AO times C (mo-coeffs), store in uc(i) $ nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR) do i = 1, 3 call ga_dgemm('n', 'n', nbf, nmo, nbf, - $ 1.0d0, g_uc(i), g_movecs, 0.0d0, g_sc) + $ 1.0d0, g_uc(i), g_movecs(ispin), 0.0d0, g_sc) call ga_copy_patch('n',g_sc,1,nbf,1,nmo,g_uc(i),1,nbf,1,nmo) end do @@ -454,7 +434,7 @@ c AO Overlap Matrix S: c store S C in array uc(4) call ga_dgemm('n', 'n', nbf, nmo, nbf, - $ 1.0d0, g_smat, g_movecs(1), 0.0d0, g_uc(4)) + $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_uc(4)) if (debug) write(luout,*) 'g_uc(4) done' c @@ -493,8 +473,8 @@ c we can use g_sc as a temp array as it is not further used do i = 1,3 call ga_zero(g_sc) - call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs, g_uc(i), - & 0.0d0, g_sc) + call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs(ispin), + & g_uc(i), 0.0d0, g_sc) call ga_get_diagonal(g_sc, dbl_mb(k_dip(i))) end do @@ -528,7 +508,7 @@ c jochen: comment: c the Boys localization routine was already available c in nwchem call localizeFB(basis, dbl_mb(k_c), dbl_mb(k_sc), - $ nloc, int_mb(k_iloc), nbf, nmo, g_movecs, g_uc) + $ nloc, int_mb(k_iloc), nbf, nmo, g_movecs(ispin), g_uc) c calculate orbital centroids again and print information @@ -539,8 +519,8 @@ c calculate orbital centroids again and print information do i = 1,3 call ga_zero(g_sc) - call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs,g_uc(i), - & 0.0d0, g_sc) + call ga_dgemm('t','n',nmo,nmo,nbf, 1.0d0, g_movecs(ispin), + & g_uc(i), 0.0d0, g_sc) call ga_get_diagonal(g_sc, dbl_mb(k_dip(i))) end do diff --git a/src/property/pm_localization.F b/src/property/pm_localization.F index 2cc5bd211d..5920b60639 100644 --- a/src/property/pm_localization.F +++ b/src/property/pm_localization.F @@ -132,7 +132,7 @@ c the Fock matrix was diagonal in the basis of input MOs. do tt = 1,nloc t = iloc(tt) - call ga_get(g_t, 1, nloc, t, t, c(1,1), 1) + call ga_get(g_t, 1, nmo, t, t, c(1,1), 1) tmp = 0.0d0 do ss = 1,nloc s = iloc(ss) @@ -193,7 +193,9 @@ c per lmo, a list of atomic populations is printed c in decreasing magnitude, with the populations in parentheses. if (ga_nodeid() .eq. 0) then - write(luout,*) + write(luout,'(/1x,a/)') 'PM localized orbitals ('//ltyp//') :' + write(luout,*) + & 'orbital e(au) occ atom(weight) ...' do ss = 1, nloc s = iloc(ss) call ga_get(g_c, 1, nbf, s, s, c(1,1), 1) @@ -228,7 +230,7 @@ c in decreasing magnitude, with the populations in parentheses. write(luout,9002) s, eval(s), & occ(s),(list(a), pop(a), a=1,nlist) - 9002 format(i5, 1x, f14.6,1x, f5.3, 1x,100(2x,i4,'(',f5.2,')')) + 9002 format(i8, 1x, f13.5,1x, f5.3,1x,100(2x,i5,'(',f5.2,')')) end do write(luout,*) call util_flush(6)