diff --git a/QA/tests/wfn1_be/scf_be.nw b/QA/tests/wfn1_be/scf_be.nw new file mode 100644 index 0000000000..cb7bd3e880 --- /dev/null +++ b/QA/tests/wfn1_be/scf_be.nw @@ -0,0 +1,15 @@ +echo +start wfn1_be_dat + +geometry + be 0 0 0 +end +basis + * library 6-31g +end + +dft + xc hfexch +end + +task dft energy diff --git a/QA/tests/wfn1_be/scf_be.out b/QA/tests/wfn1_be/scf_be.out new file mode 100644 index 0000000000..a3af5c196f --- /dev/null +++ b/QA/tests/wfn1_be/scf_be.out @@ -0,0 +1,461 @@ + argument 1 = scf_be.nw + + + +============================== echo of input deck ============================== +echo +start wfn1_be_dat + +geometry + be 0 0 0 +end +basis + * library 6-31g +end + +dft + xc hfexch +end + +task dft energy +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2015 + 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 = 10-4-27-60.user.vpn.bnl.local + program = ../../../bin/MACX64/nwchem + date = Mon May 29 22:15:57 2017 + + compiled = Mon_May_29_21:56:35_2017 + source = /Users/vandam/nwchem-wfn1-dev + nwchem branch = Development + nwchem revision = 28658 + ga revision = 10724 + input = scf_be.nw + prefix = wfn1_be_dat. + data base = ./wfn1_be_dat.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 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) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 be 4.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + be 9.012180 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 1 + geometry + be 0.00000000 0.00000000 0.00000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31g on all atoms + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + be (Beryllium) + -------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.26458570E+03 0.001945 + 1 S 1.89936810E+02 0.014835 + 1 S 4.31590890E+01 0.072091 + 1 S 1.20986630E+01 0.237154 + 1 S 3.80632320E+00 0.469199 + 1 S 1.27289030E+00 0.356520 + + 2 S 3.19646310E+00 -0.112649 + 2 S 7.47813300E-01 -0.229506 + 2 S 2.19966300E-01 1.186917 + + 3 P 3.19646310E+00 0.055980 + 3 P 7.47813300E-01 0.261551 + 3 P 2.19966300E-01 0.793972 + + 4 S 8.23099000E-02 1.000000 + + 5 P 8.23099000E-02 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + be 6-31g 5 9 3s2p + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + be 6-31g 5 9 3s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 4 + Alpha electrons : 2 + Beta electrons : 2 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 9 + number of shells: 5 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -14.56676403 + + Non-variational initial energy + ------------------------------ + + Total energy = -14.566764 + 1-e energy = -19.117157 + 2-e energy = 4.550393 + HOMO = -0.301295 + LUMO = 0.082435 + + Initial wavefunction + + global array: alpha evecs[1:9,1:9], handle: -995 + + 1 2 3 4 5 6 + ----------- ----------- ----------- ----------- ----------- ----------- + 1 -0.99800 -0.22266 -0.00000 -0.00000 0.00000 0.00339 + 2 -0.01614 0.28877 0.00000 -0.00000 0.00000 2.01724 + 3 0.00000 0.00000 0.00321 -0.00013 0.26413 0.00000 + 4 -0.00000 -0.00000 0.26412 0.00246 -0.00321 0.00000 + 5 0.00000 0.00000 -0.00246 0.26414 0.00016 -0.00000 + 6 0.00548 0.76098 0.00000 0.00000 -0.00000 -1.89832 + 7 0.00000 0.00000 0.00976 -0.00038 0.80374 -0.00000 + 8 -0.00000 -0.00000 0.80370 0.00748 -0.00976 -0.00000 + 9 0.00000 0.00000 -0.00747 0.80376 0.00047 0.00000 + + 7 8 9 + ----------- ----------- ----------- + 1 0.00000 0.00000 -0.00000 + 2 -0.00000 -0.00000 -0.00000 + 3 1.22865 0.47413 0.08021 + 4 -0.47864 1.22700 0.07879 + 5 0.04628 0.10246 -1.31460 + 6 0.00000 0.00000 0.00000 + 7 -1.00490 -0.38779 -0.06560 + 8 0.39147 -1.00355 -0.06444 + 9 -0.03785 -0.08380 1.07520 + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 + + #quartets = 1.200D+02 #integrals = 2.640D+02 #direct = 0.0% #cached =100.0% + + + Integral file = ./wfn1_be_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 46199 + No. of bits per label = 8 No. of bits per value = 64 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.98 12975116 + Stack Space remaining (MW): 13.11 13107028 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -14.5667640335 -1.46D+01 3.66D-08 9.74D-15 0.7 + Resetting Diis + d= 0,ls=0.0,diis 2 -14.5667640335 -2.66D-14 1.03D-08 4.70D-16 0.7 + + + Total DFT energy = -14.566764033507 + One electron energy = -19.117156304246 + Coulomb energy = 7.232946363033 + Exchange-Corr. energy = -2.682554092294 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-4.706891D+00 + MO Center= -3.3D-17, -2.7D-17, -5.2D-18, r^2= 6.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997996 1 Be s + + Vector 2 Occ=2.000000D+00 E=-3.012954D-01 + MO Center= 1.4D-15, -1.3D-16, -5.0D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.760980 1 Be s 2 0.288767 1 Be s + 1 -0.222660 1 Be s + + Vector 3 Occ=0.000000D+00 E= 8.243534D-02 + MO Center= -7.1D-16, 5.3D-16, -4.9D-18, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.644488 1 Be px 8 -0.480318 1 Be py + 3 0.211798 1 Be px 4 -0.157847 1 Be py + + Vector 4 Occ=0.000000D+00 E= 8.243534D-02 + MO Center= -3.3D-16, -4.4D-16, 2.7D-18, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.644477 1 Be py 7 0.480337 1 Be px + 4 0.211795 1 Be py 3 0.157853 1 Be px + + Vector 5 Occ=0.000000D+00 E= 8.243534D-02 + MO Center= -9.9D-20, 4.7D-19, 6.5D-17, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.803775 1 Be pz 5 0.264145 1 Be pz + + Vector 6 Occ=0.000000D+00 E= 4.397543D-01 + MO Center= 4.5D-14, 2.2D-14, -2.3D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.017245 1 Be s 6 -1.898320 1 Be s + + Vector 7 Occ=0.000000D+00 E= 4.649310D-01 + MO Center= -1.1D-14, -3.3D-14, 2.3D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.253271 1 Be py 8 -1.025036 1 Be py + 3 0.402866 1 Be px 7 -0.329499 1 Be px + 5 -0.088513 1 Be pz 9 0.072394 1 Be pz + + Vector 8 Occ=0.000000D+00 E= 4.649310D-01 + MO Center= -3.5D-14, 1.1D-14, -1.6D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.256207 1 Be px 7 -1.027437 1 Be px + 4 -0.403402 1 Be py 8 0.329938 1 Be py + + Vector 9 Occ=0.000000D+00 E= 4.649310D-01 + MO Center= -1.2D-18, -4.9D-18, -7.5D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.316417 1 Be pz 9 -1.076683 1 Be pz + 4 0.086038 1 Be py 8 -0.070369 1 Be py + + + Parallel integral file used 1 records with 0 large values + + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 70 70 251 194 34 0 0 62 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 7.45e+04 3.75e+04 2.20e+04 0.00e+00 0.00e+00 4.96e+02 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 23328 bytes + +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 19 19 + current total bytes 0 0 + maximum total bytes 1056664 22509992 + maximum total K-bytes 1057 22510 + maximum total M-bytes 2 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, 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. 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, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. 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: 0.7s wall: 0.7s diff --git a/QA/tests/wfn1_be/wfn1_be.nw b/QA/tests/wfn1_be/wfn1_be.nw new file mode 100644 index 0000000000..c8dff6b0f1 --- /dev/null +++ b/QA/tests/wfn1_be/wfn1_be.nw @@ -0,0 +1,22 @@ +echo +start wfn1_be_dat + +geometry + be 0 0 0 +end +basis +# * library 6-31g* + * library 6-31g +end + +set wfn1:t_bath 0.0 +set wfn1:maxit 200 +set wfn1:print_error T + +task wfn1 energy + +set wfn1:t_bath 0.5 +set wfn1:maxit 2000 +set wfn1:print_error T + +task wfn1 energy diff --git a/QA/tests/wfn1_be/wfn1_be.out b/QA/tests/wfn1_be/wfn1_be.out new file mode 100644 index 0000000000..62f9afd135 --- /dev/null +++ b/QA/tests/wfn1_be/wfn1_be.out @@ -0,0 +1,838 @@ + argument 1 = wfn1_be.nw + + + +============================== echo of input deck ============================== +echo +start wfn1_be_dat + +geometry + be 0 0 0 +end +basis +# * library 6-31g* + * library 6-31g +end + +set wfn1:t_bath 0.0 +set wfn1:maxit 200 +set wfn1:print_error T + +task wfn1 energy + +set wfn1:t_bath 0.5 +set wfn1:maxit 2000 +set wfn1:print_error T + +task wfn1 energy +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2015 + 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 = 10-4-27-60.user.vpn.bnl.local + program = ../../../bin/MACX64/nwchem + date = Mon May 29 22:14:52 2017 + + compiled = Mon_May_29_21:56:35_2017 + source = /Users/vandam/nwchem-wfn1-dev + nwchem branch = Development + nwchem revision = 28658 + ga revision = 10724 + input = wfn1_be.nw + prefix = wfn1_be_dat. + data base = ./wfn1_be_dat.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 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) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 be 4.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + be 9.012180 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 1 + geometry + be 0.00000000 0.00000000 0.00000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31g on all atoms + + + + NWChem WFN1 Module + ------------------ + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + be (Beryllium) + -------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.26458570E+03 0.001945 + 1 S 1.89936810E+02 0.014835 + 1 S 4.31590890E+01 0.072091 + 1 S 1.20986630E+01 0.237154 + 1 S 3.80632320E+00 0.469199 + 1 S 1.27289030E+00 0.356520 + + 2 S 3.19646310E+00 -0.112649 + 2 S 7.47813300E-01 -0.229506 + 2 S 2.19966300E-01 1.186917 + + 3 P 3.19646310E+00 0.055980 + 3 P 7.47813300E-01 0.261551 + 3 P 2.19966300E-01 0.793972 + + 4 S 8.23099000E-02 1.000000 + + 5 P 8.23099000E-02 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + be 6-31g 5 9 3s2p + + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -14.56676403 + + Non-variational initial energy + ------------------------------ + + Total energy = -14.566764 + 1-e energy = -19.117157 + 2-e energy = 4.550393 + HOMO = -0.301295 + LUMO = 0.082435 + + iteration energy error err Na err Nb err Ca err Cb + --------- ------ ----- ------ ------ ------ ------ + 1 -14.56671241 2.745703 0.000000 0.000000 1.372851 1.372851 + 2 -14.56673795 0.903149 0.000000 0.000000 0.451575 0.451575 + 3 -14.56675838 0.438231 0.000000 0.000000 0.219116 0.219116 + 4 -14.56676145 0.402538 0.000000 0.000000 0.201269 0.201269 + 5 -14.56676226 0.364960 0.000000 0.000000 0.182480 0.182480 + 6 -14.56676307 0.330844 0.000000 0.000000 0.165422 0.165422 + 7 -14.56676336 0.286977 0.000000 0.000000 0.143488 0.143488 + 8 -14.56676364 0.250306 0.000000 0.000000 0.125153 0.125153 + 9 -14.56676375 0.207952 0.000000 0.000000 0.103976 0.103976 + 10 -14.56676386 0.174889 0.000000 0.000000 0.087444 0.087444 + 11 -14.56676390 0.139933 0.000000 0.000000 0.069967 0.069967 + 12 -14.56676395 0.114179 0.000000 0.000000 0.057089 0.057089 + 13 -14.56676397 0.088747 0.000000 0.000000 0.044374 0.044374 + 14 -14.56676399 0.070816 0.000000 0.000000 0.035408 0.035408 + 15 -14.56676400 0.053982 0.000000 0.000000 0.026991 0.026991 + 16 -14.56676401 0.042444 0.000000 0.000000 0.021222 0.021222 + 17 -14.56676402 0.031998 0.000000 0.000000 0.015999 0.015999 + 18 -14.56676402 0.024942 0.000000 0.000000 0.012471 0.012471 + 19 -14.56676402 0.018717 0.000000 0.000000 0.009359 0.009359 + 20 -14.56676403 0.014532 0.000000 0.000000 0.007266 0.007266 + 21 -14.56676403 0.010912 0.000000 0.000000 0.005456 0.005456 + 22 -14.56676403 0.008475 0.000000 0.000000 0.004237 0.004237 + 23 -14.56676403 0.006399 0.000000 0.000000 0.003199 0.003199 + 24 -14.56676403 0.004995 0.000000 0.000000 0.002498 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0.000211 + 151 -14.56676403 0.000345 0.000000 0.000000 0.000172 0.000172 + 152 -14.56676403 0.000309 0.000000 0.000000 0.000154 0.000154 + 153 -14.56676403 0.003087 0.000000 0.000000 0.001543 0.001543 + 154 -14.56676403 0.002604 0.000000 0.000000 0.001302 0.001302 + 155 -14.56676403 0.002173 0.000000 0.000000 0.001087 0.001087 + 156 -14.56676403 0.001509 0.000000 0.000000 0.000755 0.000755 + 157 -14.56676403 0.001200 0.000000 0.000000 0.000600 0.000600 + 158 -14.56676403 0.000081 0.000000 0.000000 0.000041 0.000041 + + Reached Convergence + + WFN1 : + -------------------------- + Total WFN1 energy = -14.5667640335 + 1-Electron energy = -19.1171562815 + 2-Electron energy = 4.5503922480 + Entropy energy = 0.0000000000 + Nuclear energy = 0.0000000000 + + conventional Hartree-Fock: + -------------------------- + Total SCF energy = -14.5667640335 + 2-Electron energy = 4.5503922480 + + + Natural orbital occupation numbers + + Alpha Beta + ------ ------ + 2 1.0000 1.0000 + 3 0.0000 0.0000 + + WFN1 Final Alpha Natural Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E= 0.000000D+00 + MO Center= 1.6D-14, 4.7D-15, -8.7D-15, r^2= 6.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997996 1 Be s + + Vector 2 Occ=1.000000D+00 E= 0.000000D+00 + MO Center= 1.0D-13, 4.2D-16, 1.3D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.760980 1 Be s 2 -0.288767 1 Be s + 1 0.222660 1 Be s + + Vector 3 Occ=5.100592D-17 E= 0.000000D+00 + MO Center= -7.2D-14, 2.6D-12, -8.7D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.803256 1 Be py 4 -0.263872 1 Be py + 9 0.027065 1 Be pz + + Vector 4 Occ=5.365327D-17 E= 0.000000D+00 + MO Center= -9.4D-13, -3.3D-13, -9.6D-12, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.801394 1 Be pz 5 0.263753 1 Be pz + 7 0.077327 1 Be px 8 0.027799 1 Be py + + Vector 5 Occ=7.541268D-17 E= 0.000000D+00 + MO Center= 1.1D-11, 3.0D-13, -1.1D-12, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.793364 1 Be px 3 -0.266401 1 Be px + 9 0.076990 1 Be pz + + Vector 6 Occ=9.240101D-15 E= 0.000000D+00 + MO Center= -1.3D-11, 1.1D-12, 3.7D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -2.017245 1 Be s 6 1.898320 1 Be s + + Vector 7 Occ=3.288213D-15 E= 0.000000D+00 + MO Center= -1.1D-12, -2.0D-12, 1.8D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -1.157311 1 Be py 8 0.949389 1 Be py + 3 -0.625474 1 Be px 7 0.503835 1 Be px + 5 0.089981 1 Be pz 9 -0.087275 1 Be pz + + Vector 8 Occ=2.060438D-15 E= 0.000000D+00 + MO Center= 4.3D-12, -2.2D-12, 1.7D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -1.146549 1 Be px 7 0.944111 1 Be px + 4 0.614602 1 Be py 8 -0.497005 1 Be py + 5 -0.078104 1 Be pz 9 0.037114 1 Be pz + + Vector 9 Occ=1.710332D-14 E= 0.000000D+00 + MO Center= 4.7D-14, 5.9D-13, 6.7D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -1.305915 1 Be pz 9 1.067132 1 Be pz + 4 -0.114996 1 Be py 8 0.094412 1 Be py + + + WFN1 Final Beta Natural Orbital Analysis + ---------------------------------------- + + Vector 1 Occ=1.000000D+00 E= 0.000000D+00 + MO Center= 1.6D-14, 4.7D-15, -8.7D-15, r^2= 6.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997996 1 Be s + + Vector 2 Occ=1.000000D+00 E= 0.000000D+00 + MO Center= 1.0D-13, 4.2D-16, 1.3D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.760980 1 Be s 2 -0.288767 1 Be s + 1 0.222660 1 Be s + + Vector 3 Occ=5.100592D-17 E= 0.000000D+00 + MO Center= -7.2D-14, 2.6D-12, -8.7D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.803256 1 Be py 4 -0.263872 1 Be py + 9 0.027065 1 Be pz + + Vector 4 Occ=5.365327D-17 E= 0.000000D+00 + MO Center= -9.4D-13, -3.3D-13, -9.6D-12, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.801394 1 Be pz 5 0.263753 1 Be pz + 7 0.077327 1 Be px 8 0.027799 1 Be py + + Vector 5 Occ=7.541268D-17 E= 0.000000D+00 + MO Center= 1.1D-11, 3.0D-13, -1.1D-12, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.793364 1 Be px 3 -0.266401 1 Be px + 9 0.076990 1 Be pz + + Vector 6 Occ=9.240101D-15 E= 0.000000D+00 + MO Center= -1.3D-11, 1.1D-12, 3.7D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -2.017245 1 Be s 6 1.898320 1 Be s + + Vector 7 Occ=3.288213D-15 E= 0.000000D+00 + MO Center= -1.1D-12, -2.0D-12, 1.8D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -1.157311 1 Be py 8 0.949389 1 Be py + 3 -0.625474 1 Be px 7 0.503835 1 Be px + 5 0.089981 1 Be pz 9 -0.087275 1 Be pz + + Vector 8 Occ=2.060438D-15 E= 0.000000D+00 + MO Center= 4.3D-12, -2.2D-12, 1.7D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -1.146549 1 Be px 7 0.944111 1 Be px + 4 0.614602 1 Be py 8 -0.497005 1 Be py + 5 -0.078104 1 Be pz 9 0.037114 1 Be pz + + Vector 9 Occ=1.710332D-14 E= 0.000000D+00 + MO Center= 4.7D-14, 5.9D-13, 6.7D-12, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -1.305915 1 Be pz 9 1.067132 1 Be pz + 4 -0.114996 1 Be py 8 0.094412 1 Be py + + + Task times cpu: 25.3s wall: 25.3s + + + NWChem Input Module + ------------------- + + + + NWChem WFN1 Module + ------------------ + + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -14.56676403 + + Non-variational initial energy + ------------------------------ + + Total energy = -14.566764 + 1-e energy = -19.117157 + 2-e energy = 4.550393 + HOMO = -0.301295 + LUMO = 0.082435 + + iteration energy error err Na err Nb err Ca err Cb + --------- ------ ----- ------ ------ ------ ------ + 1 -14.56705928 10.294594 0.000000 0.000000 5.147297 5.147297 + 2 -14.58717035 10.982362 0.000000 0.000000 5.491181 5.491181 + 3 -14.98820901 10.247396 0.000018 0.000018 5.123679 5.123679 + 4 -15.92485766 14.327895 0.001081 0.001081 7.162867 7.162867 + 5 -16.73465421 2.052250 0.000615 0.000615 1.025510 1.025510 + 6 -16.89786757 0.485172 0.001657 0.001657 0.240929 0.240929 + 7 -16.95942219 0.176448 0.000606 0.000606 0.087619 0.087619 + 8 -17.00080511 0.036289 0.000444 0.000444 0.017700 0.017700 + 9 -17.01128519 0.018970 0.000414 0.000414 0.009071 0.009071 + 10 -17.01699847 0.011866 0.000398 0.000398 0.005534 0.005534 + 11 -17.02069123 0.008152 0.000388 0.000388 0.003688 0.003688 + 12 -17.02331142 0.005944 0.000379 0.000379 0.002593 0.002593 + 13 -17.02528799 0.004520 0.000372 0.000372 0.001888 0.001888 + 14 -17.02684642 0.003546 0.000366 0.000366 0.001407 0.001407 + 15 -17.02811757 0.002851 0.000360 0.000360 0.001065 0.001065 + 16 -17.02918301 0.002339 0.000355 0.000355 0.000814 0.000814 + 17 -17.03009647 0.001951 0.000351 0.000351 0.000625 0.000625 + 18 -17.03089498 0.001652 0.000346 0.000346 0.000480 0.000480 + 19 -17.03160506 0.001417 0.000342 0.000342 0.000366 0.000366 + 20 -17.03224639 0.001230 0.000338 0.000338 0.000277 0.000277 + 21 -17.03283417 0.001079 0.000333 0.000333 0.000207 0.000207 + 22 -17.03338062 0.000958 0.000329 0.000329 0.000150 0.000150 + 23 -17.03389623 0.000859 0.000324 0.000324 0.000106 0.000106 + 24 -17.03439086 0.000778 0.000319 0.000319 0.000070 0.000070 + 25 -17.03487528 0.000711 0.000313 0.000313 0.000043 0.000043 + 26 -17.03536451 0.000656 0.000305 0.000305 0.000023 0.000023 + 27 -17.03588863 0.000609 0.000296 0.000296 0.000009 0.000009 + 28 -17.03656328 0.000560 0.000278 0.000278 0.000002 0.000002 + 29 -17.03700972 0.000510 0.000253 0.000253 0.000002 0.000002 + 30 -17.03718040 0.000465 0.000231 0.000231 0.000001 0.000001 + 31 -17.03735478 0.000423 0.000210 0.000210 0.000001 0.000001 + 32 -17.03750713 0.000385 0.000192 0.000192 0.000001 0.000001 + 33 -17.03764597 0.000350 0.000175 0.000175 0.000001 0.000001 + 34 -17.03777114 0.000319 0.000159 0.000159 0.000001 0.000001 + 35 -17.03788411 0.000290 0.000144 0.000144 0.000000 0.000000 + 36 -17.03798596 0.000264 0.000131 0.000131 0.000000 0.000000 + 37 -17.03807763 0.000240 0.000119 0.000119 0.000000 0.000000 + 38 -17.03816016 0.000218 0.000109 0.000109 0.000000 0.000000 + 39 -17.03823425 0.000198 0.000099 0.000099 0.000000 0.000000 + 40 -17.03830090 0.000180 0.000090 0.000090 0.000000 0.000000 + 41 -17.03836050 0.000163 0.000081 0.000081 0.000000 0.000000 + 42 -17.03841420 0.000148 0.000074 0.000074 0.000000 0.000000 + 43 -17.03846182 0.000134 0.000067 0.000067 0.000000 0.000000 + 44 -17.03850511 0.000122 0.000061 0.000061 0.000000 0.000000 + 45 -17.03854269 0.000111 0.000055 0.000055 0.000000 0.000000 + 46 -17.03857789 0.000101 0.000050 0.000050 0.000000 0.000000 + 47 -17.03860648 0.000092 0.000046 0.000046 0.000000 0.000000 + + Reached Convergence + + WFN1 : + -------------------------- + Total WFN1 energy = -17.0386064792 + 1-Electron energy = -18.4465735802 + 2-Electron energy = 4.3604341670 + Entropy energy = -2.9524670661 + Nuclear energy = 0.0000000000 + + conventional Hartree-Fock: + -------------------------- + Total SCF energy = -16.8060798641 + 2-Electron energy = 4.5929607822 + + + Natural orbital occupation numbers + + Alpha Beta + ------ ------ + 1 0.9995 0.9995 + 2 0.1063 0.1063 + 3 0.1807 0.1807 + 4 0.1806 0.1806 + 5 0.1800 0.1800 + 6 0.0855 0.0855 + 7 0.0886 0.0886 + 8 0.0897 0.0897 + 9 0.0891 0.0891 + + WFN1 Final Alpha Natural Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=9.995349D-01 E= 0.000000D+00 + MO Center= 8.5D-15, 4.5D-16, -1.4D-14, r^2= 6.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997525 1 Be s + + Vector 2 Occ=1.062813D-01 E= 0.000000D+00 + MO Center= 2.8D-12, 1.8D-12, -3.4D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.724057 1 Be s 2 -0.327771 1 Be s + 1 0.224698 1 Be s + + Vector 3 Occ=1.806619D-01 E= 0.000000D+00 + MO Center= 1.2D-14, -9.8D-13, 3.3D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.655518 1 Be py 4 -0.433827 1 Be py + + Vector 4 Occ=1.806019D-01 E= 0.000000D+00 + MO Center= -3.8D-14, 9.0D-15, 2.4D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.655090 1 Be pz 5 0.432748 1 Be pz + 7 0.045996 1 Be px + + Vector 5 Occ=1.799506D-01 E= 0.000000D+00 + MO Center= -5.9D-13, -2.5D-15, -7.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.650462 1 Be px 3 -0.431266 1 Be px + 9 0.046219 1 Be pz + + Vector 6 Occ=8.553337D-02 E= 0.000000D+00 + MO Center= 4.4D-12, 6.6D-12, 2.7D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -2.011244 1 Be s 6 1.912703 1 Be s + + Vector 7 Occ=8.862726D-02 E= 0.000000D+00 + MO Center= -4.5D-12, -8.4D-12, 7.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -1.117833 1 Be py 8 1.032744 1 Be py + 3 -0.601687 1 Be px 7 0.551897 1 Be px + 5 0.091673 1 Be pz 9 -0.089433 1 Be pz + + Vector 8 Occ=8.967192D-02 E= 0.000000D+00 + MO Center= -1.8D-12, 9.7D-13, -9.3D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -1.108893 1 Be px 7 1.025244 1 Be px + 4 0.591439 1 Be py 8 -0.544324 1 Be py + 5 -0.066372 1 Be pz 9 0.051935 1 Be pz + + Vector 9 Occ=8.913675D-02 E= 0.000000D+00 + MO Center= -4.4D-15, -1.7D-14, -2.0D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -1.260718 1 Be pz 9 1.163702 1 Be pz + 4 -0.110788 1 Be py 8 0.102443 1 Be py + + + WFN1 Final Beta Natural Orbital Analysis + ---------------------------------------- + + Vector 1 Occ=9.995349D-01 E= 0.000000D+00 + MO Center= 8.5D-15, 4.5D-16, -1.4D-14, r^2= 6.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997525 1 Be s + + Vector 2 Occ=1.062813D-01 E= 0.000000D+00 + MO Center= 2.8D-12, 1.8D-12, -3.4D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.724057 1 Be s 2 -0.327771 1 Be s + 1 0.224698 1 Be s + + Vector 3 Occ=1.806619D-01 E= 0.000000D+00 + MO Center= 1.2D-14, -9.8D-13, 3.3D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.655518 1 Be py 4 -0.433827 1 Be py + + Vector 4 Occ=1.806019D-01 E= 0.000000D+00 + MO Center= -3.8D-14, 9.0D-15, 2.4D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.655090 1 Be pz 5 0.432748 1 Be pz + 7 0.045996 1 Be px + + Vector 5 Occ=1.799506D-01 E= 0.000000D+00 + MO Center= -5.9D-13, -2.5D-15, -7.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.650462 1 Be px 3 -0.431266 1 Be px + 9 0.046219 1 Be pz + + Vector 6 Occ=8.553337D-02 E= 0.000000D+00 + MO Center= 4.4D-12, 6.6D-12, 2.7D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -2.011244 1 Be s 6 1.912703 1 Be s + + Vector 7 Occ=8.862726D-02 E= 0.000000D+00 + MO Center= -4.5D-12, -8.4D-12, 7.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -1.117833 1 Be py 8 1.032744 1 Be py + 3 -0.601687 1 Be px 7 0.551897 1 Be px + 5 0.091673 1 Be pz 9 -0.089433 1 Be pz + + Vector 8 Occ=8.967192D-02 E= 0.000000D+00 + MO Center= -1.8D-12, 9.7D-13, -9.3D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -1.108893 1 Be px 7 1.025244 1 Be px + 4 0.591439 1 Be py 8 -0.544324 1 Be py + 5 -0.066372 1 Be pz 9 0.051935 1 Be pz + + Vector 9 Occ=8.913675D-02 E= 0.000000D+00 + MO Center= -4.4D-15, -1.7D-14, -2.0D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -1.260718 1 Be pz 9 1.163702 1 Be pz + 4 -0.110788 1 Be py 8 0.102443 1 Be py + + + Task times cpu: 6.7s wall: 6.7s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 88 88 1.93e+06 8950 1.17e+06 0 0 8 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 8.68e+08 5.48e+06 7.56e+08 0.00e+00 0.00e+00 6.40e+01 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 21384 bytes + +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 18 17 + current total bytes 0 0 + maximum total bytes 3207304 22508648 + maximum total K-bytes 3208 22509 + maximum total M-bytes 4 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, 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. 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, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. 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: 32.1s wall: 32.1s