diff --git a/QA/tests/propene/propene.nw b/QA/tests/propene/propene.nw new file mode 100644 index 0000000000..b6f99f73d1 --- /dev/null +++ b/QA/tests/propene/propene.nw @@ -0,0 +1,33 @@ +Title "propene" + +Start propene + +echo + +charge 0 + +geometry autosym units angstrom +C -0.1998636816 -0.9014949094 -0.8468322918 +C 0.2748441185 -0.1370447712 0.3697110249 +C -0.0152434869 1.1410344513 0.6338451718 +H 0.1679090723 -1.932882823 -0.8417404909 +H 0.147479416 -0.432351926 -1.7763027936 +H -1.2957105741 -0.9426028613 -0.8925237702 +H 0.9006745599 -0.6838689089 1.0760236483 +H -0.635213312 1.7398035655 -0.032908792 +H 0.3564391379 1.6369343297 1.5271087692 +end + + +basis "ao basis" print + H library "6-31+G*" + C library "6-31+G*" +END + +dft + mult 1 + xc b3lyp + grid ssf euler lebedev 75 11 +end + +task dft diff --git a/QA/tests/propene/propene.out b/QA/tests/propene/propene.out new file mode 100644 index 0000000000..07b42f6d7b --- /dev/null +++ b/QA/tests/propene/propene.out @@ -0,0 +1,884 @@ + argument 1 = propene.nw + + + +============================== echo of input deck ============================== +Title "propene" + +Start propene + +echo + +charge 0 + +geometry autosym units angstrom +C -0.1998636816 -0.9014949094 -0.8468322918 +C 0.2748441185 -0.1370447712 0.3697110249 +C -0.0152434869 1.1410344513 0.6338451718 +H 0.1679090723 -1.932882823 -0.8417404909 +H 0.147479416 -0.432351926 -1.7763027936 +H -1.2957105741 -0.9426028613 -0.8925237702 +H 0.9006745599 -0.6838689089 1.0760236483 +H -0.635213312 1.7398035655 -0.032908792 +H 0.3564391379 1.6369343297 1.5271087692 +end + + +basis "ao basis" print + H library "6-31+G*" + C library "6-31+G*" +END + +dft + mult 1 + xc b3lyp + grid ssf euler lebedev 75 11 +end + +task dft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + 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 = orion + program = ../../../bin/LINUX64/nwchem + date = Sun May 15 23:20:58 2011 + + compiled = Sun_May_15_23:08:04_2011 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + input = propene.nw + prefix = propene. + data base = ./propene.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + propene + ------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + CS symmetry detected + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.16359040 1.24217618 0.00000000 + 2 C 6.0000 0.46095925 -0.13610060 0.00000000 + 3 C 6.0000 -0.21985555 -1.28670712 0.00000000 + 4 H 1.0000 0.59855360 2.02842059 0.00000000 + 5 H 1.0000 -0.79595295 1.39619181 0.88377298 + 6 H 1.0000 -0.79595295 1.39619181 -0.88377298 + 7 H 1.0000 1.55082542 -0.17792904 0.00000000 + 8 H 1.0000 -1.30929805 -1.31043275 0.00000000 + 9 H 1.0000 0.28674512 -2.24865322 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 70.3483730584 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 8 + + Symmetry unique atoms + + 1 2 3 4 5 7 8 9 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.51318 + 2 Stretch 1 4 1.09501 + 3 Stretch 1 5 1.09757 + 4 Stretch 1 6 1.09757 + 5 Stretch 2 3 1.33694 + 6 Stretch 2 7 1.09067 + 7 Stretch 3 8 1.08970 + 8 Stretch 3 9 1.08719 + 9 Bend 1 2 3 125.01007 + 10 Bend 1 2 7 116.57499 + 11 Bend 2 1 4 111.51464 + 12 Bend 2 1 5 111.44536 + 13 Bend 2 1 6 111.44536 + 14 Bend 2 3 8 121.86041 + 15 Bend 2 3 9 121.61401 + 16 Bend 3 2 7 118.41494 + 17 Bend 4 1 5 107.47275 + 18 Bend 4 1 6 107.47275 + 19 Bend 5 1 6 107.26097 + 20 Bend 8 3 9 116.52557 + 21 Torsion 1 2 3 8 0.00000 + 22 Torsion 1 2 3 9 180.00000 + 23 Torsion 3 2 1 4 180.00000 + 24 Torsion 3 2 1 5 59.89452 + 25 Torsion 3 2 1 6 -59.89452 + 26 Torsion 4 1 2 7 0.00000 + 27 Torsion 5 1 2 7 -120.10548 + 28 Torsion 6 1 2 7 120.10548 + 29 Torsion 7 2 3 8 180.00000 + 30 Torsion 7 2 3 9 0.00000 + + + XYZ format geometry + ------------------- + 9 + geometry + C -0.16359040 1.24217618 0.00000000 + C 0.46095925 -0.13610060 0.00000000 + C -0.21985555 -1.28670712 0.00000000 + H 0.59855360 2.02842059 0.00000000 + H -0.79595295 1.39619181 0.88377298 + H -0.79595295 1.39619181 -0.88377298 + H 1.55082542 -0.17792904 0.00000000 + H -1.30929805 -1.31043275 0.00000000 + H 0.28674512 -2.24865322 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 C | 1 C | 2.85949 | 1.51318 + 3 C | 2 C | 2.52645 | 1.33694 + 4 H | 1 C | 2.06927 | 1.09501 + 5 H | 1 C | 2.07410 | 1.09757 + 6 H | 1 C | 2.07410 | 1.09757 + 7 H | 2 C | 2.06106 | 1.09067 + 8 H | 3 C | 2.05924 | 1.08970 + 9 H | 3 C | 2.05449 | 1.08719 + ------------------------------------------------------------------------------ + number of included internuclear distances: 8 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 C | 4 H | 111.51 + 2 C | 1 C | 5 H | 111.45 + 2 C | 1 C | 6 H | 111.45 + 4 H | 1 C | 5 H | 107.47 + 4 H | 1 C | 6 H | 107.47 + 5 H | 1 C | 6 H | 107.26 + 1 C | 2 C | 3 C | 125.01 + 1 C | 2 C | 7 H | 116.57 + 3 C | 2 C | 7 H | 118.41 + 2 C | 3 C | 8 H | 121.86 + 2 C | 3 C | 9 H | 121.61 + 8 H | 3 C | 9 H | 116.53 + ------------------------------------------------------------------------------ + number of included internuclear angles: 12 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + 6 S 4.38000000E-02 1.000000 + + 7 P 4.38000000E-02 1.000000 + + 8 D 8.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31+G* 2 2 2s + C 6-31+G* 8 19 4s3p1d + + + + NWChem DFT Module + ----------------- + + + propene + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 9 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 69 + number of shells: 36 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Euler-MacLaurin + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 60 11.0 302 + H 0.35 64 11.0 302 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Straatman-Scuseria-Fritsch + + 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: -115.97987014 + + Non-variational initial energy + ------------------------------ + + Total energy = -117.872077 + 1-e energy = -292.669830 + 2-e energy = 104.449380 + HOMO = -0.310215 + LUMO = 0.000031 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a' + 6 a' 7 a' 8 a" 9 a' 10 a' + 11 a' 12 a" 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a' 20 a" + 21 a' 22 a' + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Integral file = ./propene.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 44168 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.784D+05 #integrals = 1.599D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./propene.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 15 Max. recs in file = 235550 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.87 11868729 + Stack Space remaining (MW): 13.11 13106622 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -117.8797606611 -1.88D+02 9.17D-03 3.26D-01 0.5 + d= 0,ls=0.0,diis 2 -117.9082701214 -2.85D-02 3.32D-03 1.93D-02 0.7 + d= 0,ls=0.0,diis 3 -117.9066199835 1.65D-03 1.86D-03 3.18D-02 0.9 + d= 0,ls=0.0,diis 4 -117.9106803592 -4.06D-03 3.99D-04 8.06D-04 1.1 + d= 0,ls=0.0,diis 5 -117.9107775052 -9.71D-05 1.02D-04 6.52D-05 1.3 + d= 0,ls=0.0,diis 6 -117.9107865267 -9.02D-06 1.24D-05 4.76D-07 1.5 + d= 0,ls=0.0,diis 7 -117.9107865898 -6.31D-08 3.47D-06 1.99D-08 1.6 + + + Total DFT energy = -117.910786589786 + One electron energy = -296.000579078354 + Coulomb energy = 126.192164429772 + Exchange-Corr. energy = -18.450744999650 + Nuclear repulsion energy = 70.348373058447 + + Numeric. integr. density = 24.000005923770 + + Total iterative time = 1.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 2 Occ=2.000000D+00 E=-1.018685D+01 Symmetry=a' + MO Center= -1.6D-01, 1.2D+00, -4.2D-19, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.992885 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.018272D+01 Symmetry=a' + MO Center= -2.2D-01, -1.3D+00, 3.1D-19, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.992388 3 C s + + Vector 4 Occ=2.000000D+00 E=-7.863017D-01 Symmetry=a' + MO Center= 9.2D-02, -5.2D-02, 0.0D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.302150 2 C s 40 0.226150 3 C s + 2 0.212003 1 C s 25 0.203059 2 C s + 6 0.199293 1 C s 44 0.178125 3 C s + 10 0.161993 1 C s 20 -0.155017 2 C s + + Vector 5 Occ=2.000000D+00 E=-6.877564D-01 Symmetry=a' + MO Center= -1.2D-01, 2.6D-01, 1.4D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.296056 1 C s 6 -0.295302 1 C s + 40 0.258786 3 C s 44 0.221249 3 C s + 23 -0.193054 2 C py 1 0.152344 1 C s + + Vector 6 Occ=2.000000D+00 E=-5.574928D-01 Symmetry=a' + MO Center= 1.0D-01, -4.0D-01, 2.6D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.250362 2 C s 25 -0.243990 2 C s + 44 0.190103 3 C s 40 0.187287 3 C s + 64 -0.180691 7 H s 22 -0.157707 2 C px + 66 0.153320 8 H s + + Vector 7 Occ=2.000000D+00 E=-4.676079D-01 Symmetry=a' + MO Center= 2.1D-01, -4.3D-01, 4.0D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.297495 3 C py 22 -0.285608 2 C px + 4 -0.206595 1 C py 68 -0.198143 9 H s + + Vector 8 Occ=2.000000D+00 E=-4.249175D-01 Symmetry=a' + MO Center= -2.9D-01, -1.4D-01, 2.9D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.328997 3 C px 23 -0.304987 2 C py + 3 -0.270005 1 C px 66 -0.201374 8 H s + 48 -0.151550 3 C s + + Vector 9 Occ=2.000000D+00 E=-4.153501D-01 Symmetry=a" + MO Center= -3.7D-01, 1.2D+00, -4.4D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.431934 1 C pz 62 -0.222009 6 H s + 60 0.222009 5 H s 9 0.204671 1 C pz + 63 -0.159176 6 H s 61 0.159176 5 H s + 24 0.150156 2 C pz + + Vector 10 Occ=2.000000D+00 E=-3.751972D-01 Symmetry=a' + MO Center= 1.4D-01, 6.2D-01, -1.6D-21, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.289642 1 C py 42 0.273520 3 C py + 58 0.252475 4 H s 3 0.237339 1 C px + 23 -0.235241 2 C py 59 0.208177 4 H s + + Vector 11 Occ=2.000000D+00 E=-3.480462D-01 Symmetry=a' + MO Center= 1.3D-01, -2.7D-01, 1.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.291275 2 C px 41 -0.236833 3 C px + 3 -0.218130 1 C px 64 0.215049 7 H s + 65 0.197194 7 H s 4 0.190153 1 C py + 66 0.175478 8 H s 67 0.170446 8 H s + 68 -0.157561 9 H s + + Vector 12 Occ=2.000000D+00 E=-2.579816D-01 Symmetry=a" + MO Center= 3.3D-02, -5.9D-01, -1.5D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.405677 3 C pz 24 0.374400 2 C pz + 47 0.262987 3 C pz 28 0.242400 2 C pz + + Vector 13 Occ=0.000000D+00 E=-3.971561D-03 Symmetry=a" + MO Center= -7.9D-02, -6.6D-01, 6.2D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.980351 2 C pz 51 -0.878783 3 C pz + 28 0.430035 2 C pz 47 -0.396781 3 C pz + 24 0.389234 2 C pz 13 -0.364967 1 C pz + 43 -0.330920 3 C pz 61 -0.257005 5 H s + 63 0.257005 6 H s + + Vector 14 Occ=0.000000D+00 E= 1.514099D-02 Symmetry=a' + MO Center= 2.4D-01, 7.4D-01, -7.8D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 4.994891 2 C s 48 -4.166015 3 C s + 10 -2.584866 1 C s 30 -1.550454 2 C px + 50 -0.744864 3 C py 6 0.410612 1 C s + 31 -0.380407 2 C py 25 0.255754 2 C s + 44 0.244879 3 C s 12 0.241867 1 C py + + Vector 15 Occ=0.000000D+00 E= 3.154645D-02 Symmetry=a' + MO Center= -1.2D-01, -1.8D-01, 2.5D-15, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -6.857325 1 C s 48 5.088661 3 C s + 31 3.616750 2 C py 12 2.506423 1 C py + 50 1.629315 3 C py 29 1.501875 2 C s + 49 1.049476 3 C px 11 -0.970775 1 C px + 30 -0.591565 2 C px 6 -0.332740 1 C s + + Vector 16 Occ=0.000000D+00 E= 3.589447D-02 Symmetry=a' + MO Center= 1.1D-02, -4.8D-01, 2.8D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -10.349192 2 C s 48 8.431783 3 C s + 50 2.398979 3 C py 30 1.993194 2 C px + 31 1.618503 2 C py 10 1.557197 1 C s + 49 1.525167 3 C px 12 -0.668594 1 C py + 11 0.494629 1 C px 25 -0.302689 2 C s + + Vector 17 Occ=0.000000D+00 E= 6.066668D-02 Symmetry=a" + MO Center= -7.9D-02, 9.5D-01, -4.5D-15, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.047346 1 C pz 47 -0.216989 3 C pz + 51 0.187693 3 C pz 5 -0.177876 1 C pz + 9 -0.177701 1 C pz 63 0.159455 6 H s + 61 -0.159455 5 H s 43 -0.151960 3 C pz + + Vector 18 Occ=0.000000D+00 E= 6.476570D-02 Symmetry=a' + MO Center= -8.1D-01, -4.4D-01, 1.1D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -12.398840 2 C s 48 6.872538 3 C s + 10 5.366284 1 C s 30 2.868501 2 C px + 50 2.685135 3 C py 12 -2.206851 1 C py + 25 -0.325301 2 C s 45 0.191795 3 C px + 7 0.161154 1 C px 26 0.156029 2 C px + + Vector 19 Occ=0.000000D+00 E= 7.521964D-02 Symmetry=a' + MO Center= -4.3D-01, 2.3D-01, -4.8D-15, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.686879 3 C s 29 -3.576299 2 C s + 31 2.581039 2 C py 10 -2.177989 1 C s + 49 2.051152 3 C px 11 -1.913467 1 C px + 50 0.988052 3 C py 30 0.819239 2 C px + 27 0.164451 2 C py 12 0.152370 1 C py + + Vector 20 Occ=0.000000D+00 E= 9.467923D-02 Symmetry=a" + MO Center= 1.4D-01, -2.7D-01, -1.5D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -1.525778 1 C pz 32 1.210592 2 C pz + 51 0.632954 3 C pz 47 -0.306523 3 C pz + 43 -0.181963 3 C pz 9 0.165950 1 C pz + + Vector 21 Occ=0.000000D+00 E= 9.828127D-02 Symmetry=a' + MO Center= -4.5D-02, 2.0D-01, -4.6D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -2.352775 2 C px 49 1.414230 3 C px + 10 1.298022 1 C s 11 1.125534 1 C px + 12 -1.038773 1 C py 48 -1.026912 3 C s + 6 -0.538427 1 C s 50 -0.489435 3 C py + 59 -0.390092 4 H s 69 -0.328578 9 H s + + Vector 22 Occ=0.000000D+00 E= 1.190654D-01 Symmetry=a' + MO Center= 7.8D-01, -5.0D-02, 7.9D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 11.791688 1 C s 31 -9.531779 2 C py + 48 -9.440800 3 C s 11 2.927627 1 C px + 29 -2.278344 2 C s 49 -1.924684 3 C px + 12 -1.222840 1 C py 44 -0.559931 3 C s + 30 -0.505679 2 C px 50 0.334078 3 C py + + Vector 23 Occ=0.000000D+00 E= 1.311879D-01 Symmetry=a" + MO Center= 2.7D-01, -7.4D-01, -2.0D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -3.171577 2 C pz 51 2.188648 3 C pz + 13 1.210758 1 C pz 28 0.514047 2 C pz + 47 -0.419213 3 C pz 24 0.275544 2 C pz + 43 -0.228625 3 C pz + + Vector 24 Occ=0.000000D+00 E= 1.314926D-01 Symmetry=a' + MO Center= 4.6D-01, -1.3D-01, -3.1D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 31.507554 2 C s 48 -18.330509 3 C s + 10 -12.431133 1 C s 12 4.007926 1 C py + 30 -3.881181 2 C px 50 -3.830042 3 C py + 49 -2.948985 3 C px 31 -1.816232 2 C py + 11 -1.265835 1 C px 65 -0.595322 7 H s + + Vector 25 Occ=0.000000D+00 E= 1.614685D-01 Symmetry=a' + MO Center= -1.3D-01, -3.2D-01, -1.4D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 33.942836 3 C s 10 -26.000326 1 C s + 31 16.794798 2 C py 29 -7.829997 2 C s + 50 6.730180 3 C py 12 6.141657 1 C py + 49 5.449951 3 C px 11 -3.886840 1 C px + 30 0.955727 2 C px 59 0.610927 4 H s + + Vector 26 Occ=0.000000D+00 E= 1.974235D-01 Symmetry=a' + MO Center= 9.4D-01, -1.7D-02, 2.8D-16, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -28.892435 2 C s 48 25.673926 3 C s + 31 5.772778 2 C py 50 5.315117 3 C py + 30 5.131580 2 C px 10 3.629374 1 C s + 49 3.548413 3 C px 12 -1.236121 1 C py + 59 -1.188892 4 H s 25 1.164715 2 C s + + Vector 27 Occ=0.000000D+00 E= 2.147939D-01 Symmetry=a" + MO Center= -4.4D-01, 1.3D+00, 3.1D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.748344 5 H s 63 -1.748344 6 H s + 9 -1.505789 1 C pz 13 -0.987759 1 C pz + 32 0.820197 2 C pz 28 0.445249 2 C pz + 5 -0.360237 1 C pz 51 -0.332556 3 C pz + 47 -0.188850 3 C pz + + Vector 28 Occ=0.000000D+00 E= 2.323266D-01 Symmetry=a' + MO Center= -6.2D-01, -4.4D-01, -9.0D-16, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -22.018707 2 C s 10 15.544066 1 C s + 48 6.926046 3 C s 31 -4.578381 2 C py + 12 -3.936397 1 C py 30 3.768858 2 C px + 50 2.557325 3 C py 11 2.159149 1 C px + 67 -2.008085 8 H s 25 1.500570 2 C s + + Vector 29 Occ=0.000000D+00 E= 2.457764D-01 Symmetry=a' + MO Center= 1.6D-01, -7.1D-01, 4.9D-16, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -1.962138 9 H s 48 1.799544 3 C s + 29 -1.553176 2 C s 44 1.425246 3 C s + 59 1.335377 4 H s 8 -1.062958 1 C py + 31 1.031688 2 C py 49 0.947497 3 C px + 11 -0.757399 1 C px 25 -0.684397 2 C s + + Vector 30 Occ=0.000000D+00 E= 2.732933D-01 Symmetry=a' + MO Center= 5.1D-01, 4.5D-01, -2.6D-15, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 17.381188 2 C s 48 -16.391548 3 C s + 50 -3.782134 3 C py 31 -2.962925 2 C py + 65 -1.916480 7 H s 30 -1.874322 2 C px + 49 -1.837707 3 C px 25 1.765591 2 C s + 7 -1.277319 1 C px 63 -1.009198 6 H s + + Vector 31 Occ=0.000000D+00 E= 3.167683D-01 Symmetry=a' + MO Center= -2.9D-01, 1.3D+00, 6.3D-15, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 15.963084 1 C s 29 -7.801876 2 C s + 48 -6.344066 3 C s 31 -4.946514 2 C py + 12 -3.992118 1 C py 6 2.939409 1 C s + 63 -2.201085 6 H s 61 -2.201085 5 H s + 11 1.973661 1 C px 59 -1.947804 4 H s + + Vector 32 Occ=0.000000D+00 E= 3.547756D-01 Symmetry=a' + MO Center= 8.2D-03, -5.0D-01, -3.2D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -8.567989 2 C s 48 6.915179 3 C s + 49 2.460975 3 C px 31 2.437452 2 C py + 65 2.079312 7 H s 26 -2.005896 2 C px + 69 -1.944742 9 H s 67 1.791334 8 H s + 6 -1.600248 1 C s 45 1.450542 3 C px + + Vector 33 Occ=0.000000D+00 E= 3.739866D-01 Symmetry=a' + MO Center= -5.3D-02, -9.1D-01, 1.7D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 8.254344 2 C s 48 -7.540715 3 C s + 44 3.701875 3 C s 25 -3.043250 2 C s + 27 2.942935 2 C py 46 2.445164 3 C py + 31 -2.102135 2 C py 50 -1.953667 3 C py + 45 1.720283 3 C px 26 1.435075 2 C px + + Vector 34 Occ=0.000000D+00 E= 5.950742D-01 Symmetry=a' + MO Center= 5.3D-02, 6.7D-02, 3.8D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -4.547254 3 C s 10 3.013968 1 C s + 31 -2.694295 2 C py 29 1.531369 2 C s + 27 1.073079 2 C py 46 -0.955633 3 C py + 12 -0.765623 1 C py 8 0.719909 1 C py + 6 -0.705756 1 C s 30 -0.635686 2 C px + + + center of mass + -------------- + x = 0.02073863 y = -0.04832785 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 196.719214135138 0.000000001632 0.000000000000 + 0.000000001632 38.898664443072 0.000000000000 + 0.000000000000 0.000000000000 224.373790739139 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 -0.009755 -0.004877 -0.004877 0.000000 + 1 0 1 0 0.159243 0.079622 0.079622 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -14.255017 -20.612530 -20.612530 26.970044 + 2 1 1 0 0.081424 0.240333 0.240333 -0.399242 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -14.532522 -68.191062 -68.191062 121.849603 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -16.582652 -11.080523 -11.080523 5.578393 + + + Parallel integral file used 39 records with 0 large values + + + Task times cpu: 1.6s wall: 2.8s + + + 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: 174 174 9598 1589 6247 0 0 0 +number of processes/call 1.12e+00 1.20e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 1.10e+07 2.48e+06 3.83e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 5.86e+06 8.18e+05 2.29e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 494304 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 24 52 + current total bytes 0 0 + maximum total bytes 9907776 22513384 + maximum total K-bytes 9908 22514 + maximum total M-bytes 10 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 & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 1.6s wall: 3.0s