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)