diff --git a/QA/tests/bare_ecps/bare_ecps.out b/QA/tests/bare_ecps/bare_ecps.out index 75cdaa0329..4986a46256 100644 --- a/QA/tests/bare_ecps/bare_ecps.out +++ b/QA/tests/bare_ecps/bare_ecps.out @@ -1,6 +1,5 @@ - argument 1 = /data/edo/nwchem/nwchem-my-master/QA/tests/bare_ecps/bare_ecps.nw - NWChem w/ OpenMP: maximum threads = 4 - + argument 1 = /data/edo/nwchem/nwchem-makemay2025/QA/tests/bare_ecps/bare_ecps.nw + ============================== echo of input deck ============================== @@ -147,32 +146,32 @@ dft xc becke88 lyp maxiter 100 end -task dft energy gradient +task dft gradient ================================================================================ - - - Northwest Computational Chemistry Package (NWChem) 7.2.0 + + + 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 -------------- @@ -188,21 +187,21 @@ task dft energy gradient Job information --------------- - hostname = durian - program = /data/edo/nwchem/nwchem-my-master/bin/LINUX64/nwchem - date = Mon Jun 19 22:54:31 2023 + hostname = mica + program = /data/edo/nwchem/nwchem-makemay2025/bin/LINUX64/nwchem + date = Mon May 19 10:55:46 2025 - compiled = Mon_Jun_19_22:54:22_2023 - source = /data/edo/nwchem/nwchem-my-master - nwchem branch = 7.2.0 - nwchem revision = v7.2.0-beta1-417-g25082d4df8 - ga revision = 5.8.0 + compiled = Mon_May_19_10:55:40_2025 + source = /data/edo/nwchem/nwchem-makemay2025 + nwchem branch = 7.2.3 + nwchem revision = v7.2.0-beta1-1460-g46843b4237 + ga revision = 5.9.2 use scalapack = T - input = /data/edo/nwchem/nwchem-my-master/QA/tests/bare_ecps/bare_ecps.nw + input = /data/edo/nwchem/nwchem-makemay2025/QA/tests/bare_ecps/bare_ecps.nw prefix = bare_ecps. data base = ./bare_ecps.db status = startup - nproc = 1 + nproc = 2 time left = -1s @@ -210,27 +209,27 @@ task dft energy gradient Memory information ------------------ - heap = 26214398 doubles = 200.0 Mbytes - stack = 26214395 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857593 doubles = 800.0 Mbytes + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + bare ecps --------- CS symmetry detected @@ -238,15 +237,15 @@ task dft energy gradient ------ auto-z ------ - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O1 8.0000 0.13333886 2.38461268 0.00000000 @@ -255,13 +254,13 @@ task dft energy gradient 4 bq_Mg2_e 0.0000 0.16990385 6.36500755 0.00000000 5 bq_Mg2_e 0.0000 0.04050564 2.38763288 3.97947900 6 bq_Mg2_e 0.0000 -3.87698543 2.51508286 0.00000000 - + Atomic Mass ----------- - + O1 15.994910 Mg1 23.985040 - + Effective nuclear repulsion energy (a.u.) 24.1171926206 @@ -270,26 +269,26 @@ task dft energy gradient X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 6 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 2.10642 @@ -361,7 +360,7 @@ task dft energy gradient 67 Torsion 1 2 5 4 1.89054 68 Torsion 1 2 5 6 56.21538 69 Torsion 1 2 6 3 54.94177 - 70 Torsion 1 2 6 4 0.00000 + 70 Torsion 1 2 6 4 -0.00000 71 Torsion 1 2 6 5 -54.94177 72 Torsion 1 3 2 5 1.89054 73 Torsion 1 3 2 6 56.21538 @@ -384,13 +383,13 @@ task dft energy gradient 90 Torsion 1 5 4 3 1.89054 91 Torsion 1 5 4 6 56.21538 92 Torsion 1 5 6 2 54.94177 - 93 Torsion 1 5 6 3 0.00000 + 93 Torsion 1 5 6 3 -0.00000 94 Torsion 1 5 6 4 -54.94177 95 Torsion 1 6 2 3 -54.94177 96 Torsion 1 6 2 5 54.94177 97 Torsion 1 6 3 2 54.94177 98 Torsion 1 6 3 4 -54.94177 - 99 Torsion 1 6 3 5 0.00000 + 99 Torsion 1 6 3 5 -0.00000 100 Torsion 1 6 4 3 54.94177 101 Torsion 1 6 4 5 -54.94177 102 Torsion 1 6 5 2 -54.94177 @@ -417,7 +416,7 @@ task dft energy gradient 123 Torsion 3 1 2 5 -177.32661 124 Torsion 2 5 1 4 177.32661 125 Torsion 2 5 1 6 88.66330 - 126 Torsion 2 5 4 3 0.00000 + 126 Torsion 2 5 4 3 -0.00000 127 Torsion 2 5 4 6 54.32484 128 Torsion 2 5 6 3 -54.94177 129 Torsion 2 5 6 4 -109.88355 @@ -461,7 +460,7 @@ task dft energy gradient 167 Torsion 4 1 6 5 -90.00000 168 Torsion 4 3 5 6 90.00000 169 Torsion 4 3 1 6 88.66330 - 170 Torsion 4 3 2 5 0.00000 + 170 Torsion 4 3 2 5 -0.00000 171 Torsion 4 3 2 6 54.32484 172 Torsion 4 3 6 5 -54.94177 173 Torsion 4 5 3 6 -90.00000 @@ -480,8 +479,8 @@ task dft energy gradient 186 Torsion 5 4 2 6 90.00000 187 Torsion 5 4 1 6 88.66330 188 Torsion 5 4 3 6 54.32484 - - + + XYZ format geometry ------------------- 6 @@ -492,7 +491,7 @@ task dft energy gradient bq_Mg2_e 0.08990925 3.36821718 0.00000000 bq_Mg2_e 0.02143466 1.26348100 2.10584975 bq_Mg2_e -2.05161248 1.33092463 0.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -584,7 +583,7 @@ task dft energy gradient Bq Structure Information (Angstroms) ------------------------------------ Name: default - Number of centers: 72 + Number of centers: 72 1 Bq -2.10584975 2.10584975 -2.13306299 charge 2.00000000 2 Bq 0.00000000 4.21169950 -2.13306299 charge 2.00000000 3 Bq 2.10584975 2.10584975 -2.13306299 charge 2.00000000 @@ -657,9 +656,9 @@ task dft energy gradient 70 Bq 4.21169950 6.31754926 -2.12125572 charge -2.79254700 71 Bq 4.21169950 -2.10584975 -2.12125572 charge -2.79254700 72 Bq -4.21169950 -2.10584975 -2.12125572 charge -2.79254700 - Total Bq charge: 1.154631945610163E-014 - - + Total Bq charge: -1.4210854715202004E-014 + + Basis "ao basis" -> "" (cartesian) ----- O1 (Oxygen) @@ -671,33 +670,33 @@ task dft energy gradient 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 2.35777500E-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 2.50122300E-01 1.000000 - + 6 D 3.99491334E-01 1.000000 - + Mg1 (Magnesium) --------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.42571930E+00 0.026764 1 S 8.22625000E-01 -0.223880 - + 2 S 1.07749000E-01 0.620464 - + 3 P 7.69047000E-01 -0.036648 3 P 1.88675000E-01 0.243145 - + 4 P 7.51010000E-02 0.554784 - + Summary of "ao basis" -> "" (cartesian) @@ -731,29 +730,29 @@ task dft energy gradient Channel R-exponent Exponent Coefficients ------------ --------------------------------------------------------- 1 U-s Both 2.00 1.732000 14.676000 - + 2 U-p Both 2.00 1.115000 5.175700 - + 3 U-d Both 2.00 1.203000 -1.816000 - + bq_Mg2_e -------- Channel R-exponent Exponent Coefficients ------------ --------------------------------------------------------- 1 U-s Both 2.00 1.732000 14.676000 - + 2 U-p Both 2.00 1.115000 5.175700 - + 3 U-d Both 2.00 1.203000 -1.816000 - - + + NWChem DFT Module ----------------- - - + + bare ecps - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -766,12 +765,12 @@ task dft energy gradient Symmetry analysis of basis -------------------------- - + a' 17 a" 6 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -789,12 +788,12 @@ task dft energy gradient Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Lee-Yang-Parr Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -808,7 +807,7 @@ task dft energy gradient Grid pruning is: on Number of quadrature shells: 137 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -823,7 +822,7 @@ task dft energy gradient dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -832,16 +831,16 @@ task dft energy gradient XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.62780958 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + Non-variational initial energy ------------------------------ @@ -850,476 +849,489 @@ task dft energy gradient 2-e energy = 33.032287 HOMO = -0.397383 LUMO = 0.036061 - - + + 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" - - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - WARNING: movecs_in_org=atomic not equal to movecs_in=./bare_ecps.movecs - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 + + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + Local filesystem for scratch_dir + + #quartets = 1.539D+03 #integrals = 2.069D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./bare_ecps.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 1393446 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + Local filesystem for scratch_dir Grid_pts file = ./bare_ecps.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 30 Max. recs in file = ********* + Max. records in memory = 16 Max. recs in file = 7431111 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 54 + Heap Space remaining (MW): 25.81 25814118 Stack Space remaining (MW): 26.21 26214108 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.6830768912 -7.95D+01 1.81D-01 2.12D+00 0.2 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.0,diis 2 -67.7035206765 7.98D+00 1.80D-01 1.66D+01 0.3 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.0,diis 3 -75.7880270091 -8.08D+00 1.57D-01 1.10D+00 0.3 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 4 -74.8977885863 8.90D-01 8.74D-03 4.67D+00 0.4 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 5 -75.0251956738 -1.27D-01 2.48D-02 3.73D+00 0.4 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 6 -75.3344611061 -3.09D-01 1.98D-02 1.49D+00 0.5 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 7 -75.4808071019 -1.46D-01 1.69D-02 5.55D-01 0.5 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 8 -75.5550446183 -7.42D-02 1.48D-01 1.13D-01 0.6 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 9 -75.4877500720 6.73D-02 2.57D-03 3.84D+00 0.6 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.0,diis 1 -75.6830768941 -7.95D+01 1.81D-01 2.12D+00 0.4 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.0,diis 2 -67.7035207281 7.98D+00 1.80D-01 1.66D+01 0.5 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.0,diis 3 -75.7880269979 -8.08D+00 1.57D-01 1.10D+00 0.5 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 4 -74.8977885883 8.90D-01 8.74D-03 4.67D+00 0.6 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 5 -75.0251956648 -1.27D-01 2.48D-02 3.73D+00 0.7 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 6 -75.3344611293 -3.09D-01 1.98D-02 1.49D+00 0.8 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 7 -75.4808071245 -1.46D-01 1.69D-02 5.55D-01 0.8 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 8 -75.5550446190 -7.42D-02 1.48D-01 1.13D-01 0.9 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 9 -75.4877500331 6.73D-02 2.57D-03 3.84D+00 1.0 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 Resetting Diis - d= 0,ls=0.5,diis 10 -75.4747390112 1.30D-02 1.16D-03 3.92D+00 0.7 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 11 -75.4766640521 -1.93D-03 1.16D-01 3.88D+00 0.7 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 12 -75.2392717715 2.37D-01 4.32D-02 7.54D+00 0.8 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 13 -75.6592978277 -4.20D-01 1.51D-02 3.01D+00 0.8 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 14 -75.8487702792 -1.89D-01 8.42D-03 1.13D+00 0.8 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 15 -75.9212948441 -7.25D-02 7.06D-03 4.35D-01 0.9 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 16 -75.9586744426 -3.74D-02 4.16D-03 1.28D-01 0.9 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 17 -75.9706551874 -1.20D-02 2.21D-03 4.50D-02 1.0 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 18 -75.9742470307 -3.59D-03 1.55D-03 2.54D-02 1.0 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 19 -75.9760709127 -1.82D-03 1.12D-03 1.61D-02 1.1 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 20 -75.9771123509 -1.04D-03 9.06D-04 1.07D-02 1.1 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 21 -75.9778373869 -7.25D-04 7.32D-04 6.68D-03 1.2 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 22 -75.9783048751 -4.67D-04 5.46D-04 4.10D-03 1.2 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 23 -75.9785593319 -2.54D-04 4.34D-04 2.82D-03 1.2 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 24 -75.9787280541 -1.69D-04 3.48D-04 1.94D-03 1.3 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 25 -75.9788395405 -1.11D-04 2.91D-04 1.36D-03 1.3 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 26 -75.9789194036 -7.99D-05 2.34D-04 9.24D-04 1.4 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 27 -75.9789713696 -5.20D-05 1.95D-04 6.46D-04 1.4 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 28 -75.9790076803 -3.63D-05 1.58D-04 4.51D-04 1.5 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 29 -75.9790319878 -2.43D-05 1.35D-04 3.21D-04 1.5 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 30 -75.9790494876 -1.75D-05 1.09D-04 2.28D-04 1.5 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 31 -75.9790611703 -1.17D-05 8.88D-05 1.65D-04 1.6 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 32 -75.9790689294 -7.76D-06 7.66D-05 1.26D-04 1.6 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 33 -75.9790747149 -5.79D-06 6.80D-05 9.60D-05 1.7 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 34 -75.9790792249 -4.51D-06 5.90D-05 7.25D-05 1.7 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 35 -75.9790825231 -3.30D-06 5.24D-05 5.56D-05 1.8 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 36 -75.9790850049 -2.48D-06 4.55D-05 4.30D-05 1.8 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 37 -75.9790868229 -1.82D-06 4.21D-05 3.41D-05 1.8 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 38 -75.9790883156 -1.49D-06 3.87D-05 2.68D-05 1.9 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 39 -75.9790895204 -1.20D-06 3.54D-05 2.10D-05 1.9 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 40 -75.9790904532 -9.33D-07 3.64D-05 1.67D-05 2.0 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 41 -75.9790912908 -8.38D-07 3.47D-05 1.30D-05 2.0 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 42 -75.9790920079 -7.17D-07 3.22D-05 9.92D-06 2.1 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 43 -75.9790925818 -5.74D-07 3.07D-05 7.56D-06 2.1 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 44 -75.9790930485 -4.67D-07 2.63D-05 5.76D-06 2.2 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 45 -75.9790933080 -2.60D-07 2.34D-05 5.10D-06 2.2 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 46 -75.9790935098 -2.02D-07 2.22D-05 4.62D-06 2.2 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 47 -75.9790936818 -1.72D-07 2.06D-05 4.25D-06 2.3 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 48 -75.9790938379 -1.56D-07 1.98D-05 3.91D-06 2.3 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 49 -75.9790939784 -1.40D-07 1.92D-05 3.60D-06 2.4 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 50 -75.9790941222 -1.44D-07 1.85D-05 3.23D-06 2.4 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 51 -75.9790942541 -1.32D-07 1.65D-05 2.90D-06 2.5 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 52 -75.9790943795 -1.25D-07 1.57D-05 2.49D-06 2.5 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 53 -75.9790944847 -1.05D-07 1.71D-05 2.21D-06 2.5 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 54 -75.9790945921 -1.07D-07 1.64D-05 1.97D-06 2.6 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 55 -75.9790946908 -9.88D-08 1.58D-05 1.73D-06 2.6 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 56 -75.9790947782 -8.73D-08 1.44D-05 1.54D-06 2.7 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 57 -75.9790948473 -6.91D-08 1.35D-05 1.42D-06 2.7 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 58 -75.9790949011 -5.39D-08 1.26D-05 1.35D-06 2.8 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 59 -75.9790949558 -5.47D-08 1.20D-05 1.25D-06 2.8 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 60 -75.9790950018 -4.60D-08 1.14D-05 1.18D-06 2.8 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 61 -75.9790950450 -4.32D-08 1.10D-05 1.11D-06 2.9 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 62 -75.9790950857 -4.07D-08 1.11D-05 1.05D-06 2.9 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 63 -75.9790951305 -4.48D-08 1.04D-05 9.61D-07 3.0 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 64 -75.9790951711 -4.06D-08 1.03D-05 8.78D-07 3.0 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 - d= 0,ls=0.5,diis 65 -75.9790952090 -3.79D-08 9.78D-06 8.05D-07 3.1 - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 + d= 0,ls=0.5,diis 10 -75.4747389707 1.30D-02 1.16D-03 3.92D+00 1.0 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 11 -75.4766640066 -1.93D-03 1.16D-01 3.88D+00 1.1 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 12 -75.2392716339 2.37D-01 4.32D-02 7.54D+00 1.2 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 13 -75.6592977743 -4.20D-01 1.51D-02 3.01D+00 1.3 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 14 -75.8487703271 -1.89D-01 8.42D-03 1.13D+00 1.3 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 15 -75.9212948375 -7.25D-02 7.06D-03 4.35D-01 1.4 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 16 -75.9586744316 -3.74D-02 4.16D-03 1.28D-01 1.5 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 17 -75.9706551767 -1.20D-02 2.21D-03 4.50D-02 1.6 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 18 -75.9742470353 -3.59D-03 1.55D-03 2.54D-02 1.6 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 19 -75.9760709179 -1.82D-03 1.12D-03 1.61D-02 1.7 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 20 -75.9771123564 -1.04D-03 9.06D-04 1.07D-02 1.8 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 21 -75.9778373920 -7.25D-04 7.32D-04 6.68D-03 1.9 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 22 -75.9783048802 -4.67D-04 5.46D-04 4.10D-03 1.9 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 23 -75.9785593362 -2.54D-04 4.34D-04 2.82D-03 2.0 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 24 -75.9787280580 -1.69D-04 3.48D-04 1.94D-03 2.1 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 25 -75.9788395442 -1.11D-04 2.91D-04 1.36D-03 2.1 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 26 -75.9789194071 -7.99D-05 2.34D-04 9.24D-04 2.2 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 27 -75.9789713730 -5.20D-05 1.95D-04 6.46D-04 2.3 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 28 -75.9790076835 -3.63D-05 1.58D-04 4.51D-04 2.4 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 29 -75.9790319910 -2.43D-05 1.35D-04 3.21D-04 2.4 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 30 -75.9790494907 -1.75D-05 1.09D-04 2.28D-04 2.5 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 31 -75.9790611737 -1.17D-05 8.88D-05 1.65D-04 2.6 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 32 -75.9790689327 -7.76D-06 7.66D-05 1.26D-04 2.7 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 33 -75.9790747181 -5.79D-06 6.80D-05 9.60D-05 2.7 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 34 -75.9790792280 -4.51D-06 5.90D-05 7.25D-05 2.8 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 35 -75.9790825264 -3.30D-06 5.24D-05 5.56D-05 2.9 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 36 -75.9790850078 -2.48D-06 4.55D-05 4.30D-05 3.0 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 37 -75.9790868262 -1.82D-06 4.21D-05 3.41D-05 3.0 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 38 -75.9790883199 -1.49D-06 3.87D-05 2.68D-05 3.1 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 39 -75.9790895244 -1.20D-06 3.54D-05 2.10D-05 3.2 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 40 -75.9790904590 -9.35D-07 3.66D-05 1.67D-05 3.3 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 41 -75.9790913033 -8.44D-07 3.48D-05 1.30D-05 3.3 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 42 -75.9790920228 -7.19D-07 3.22D-05 9.86D-06 3.4 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 43 -75.9790925950 -5.72D-07 3.08D-05 7.51D-06 3.5 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 44 -75.9790930608 -4.66D-07 2.63D-05 5.72D-06 3.6 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 45 -75.9790933180 -2.57D-07 2.34D-05 5.07D-06 3.6 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 46 -75.9790935167 -1.99D-07 2.22D-05 4.61D-06 3.7 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 47 -75.9790936875 -1.71D-07 2.06D-05 4.25D-06 3.8 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 48 -75.9790938440 -1.56D-07 1.98D-05 3.89D-06 3.8 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 49 -75.9790939846 -1.41D-07 1.93D-05 3.59D-06 3.9 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 50 -75.9790941286 -1.44D-07 1.84D-05 3.22D-06 4.0 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 51 -75.9790942572 -1.29D-07 1.66D-05 2.90D-06 4.1 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 52 -75.9790943817 -1.24D-07 1.58D-05 2.50D-06 4.2 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 53 -75.9790944906 -1.09D-07 1.53D-05 2.20D-06 4.2 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 54 -75.9790945919 -1.01D-07 1.52D-05 1.93D-06 4.3 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 55 -75.9790946793 -8.74D-08 1.47D-05 1.74D-06 4.4 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 56 -75.9790947514 -7.22D-08 1.40D-05 1.63D-06 4.5 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 57 -75.9790948161 -6.46D-08 1.34D-05 1.53D-06 4.5 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 58 -75.9790948759 -5.98D-08 1.27D-05 1.43D-06 4.6 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 59 -75.9790949407 -6.48D-08 1.22D-05 1.26D-06 4.7 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 60 -75.9790949991 -5.84D-08 1.19D-05 1.13D-06 4.8 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 61 -75.9790950545 -5.54D-08 1.14D-05 1.01D-06 4.8 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 62 -75.9790951026 -4.81D-08 1.09D-05 9.08D-07 4.9 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 63 -75.9790951404 -3.77D-08 1.05D-05 8.67D-07 5.0 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 64 -75.9790951756 -3.52D-08 1.00D-05 8.21D-07 5.0 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 + d= 0,ls=0.5,diis 65 -75.9790952084 -3.28D-08 9.58D-06 7.78D-07 5.1 + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 - Total DFT energy = -75.979095244749 - One electron energy = -114.835281007353 - Coulomb energy = 44.061712004195 - Exchange-Corr. energy = -8.986119958395 + Total DFT energy = -75.979095239831 + One electron energy = -114.835291376413 + Coulomb energy = 44.061723735579 + Exchange-Corr. energy = -8.986121315800 Nuclear repulsion energy = 3.780593716803 - Numeric. integr. density = 9.999999694206 + Numeric. integr. density = 9.999999707282 + + Total iterative time = 4.9s - Total iterative time = 3.0s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 4.0 4.0 a" 1.0 1.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.851179D+01 Symmetry=a' - MO Center= 7.1D-02, 1.3D+00, -8.6D-21, r^2= 1.5D-02 + MO Center= 7.1D-02, 1.3D+00, 8.0D-28, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.988508 1 O s 3 0.081035 1 O s 2 -0.064851 1 O s - - Vector 2 Occ=2.000000D+00 E=-5.283343D-01 Symmetry=a' - MO Center= 7.0D-02, 1.2D+00, 6.1D-18, r^2= 5.1D-01 + + Vector 2 Occ=2.000000D+00 E=-5.283307D-01 Symmetry=a' + MO Center= 7.0D-02, 1.2D+00, -1.1D-16, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.687180 1 O s 1 0.302701 1 O s - 3 0.287127 1 O s 13 0.081997 1 O dyy - 10 0.059938 1 O dxx 15 0.054997 1 O dzz + 3 0.287125 1 O s 13 0.081998 1 O dyy + 10 0.059938 1 O dxx 15 0.054998 1 O dzz 17 0.038705 2 Mg s - - Vector 3 Occ=2.000000D+00 E=-6.404402D-02 Symmetry=a' - MO Center= 1.4D-02, 5.9D-01, 4.9D-15, r^2= 2.2D+00 + + Vector 3 Occ=2.000000D+00 E=-6.404172D-02 Symmetry=a' + MO Center= 1.4D-02, 5.9D-01, 6.5D-18, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.553821 2 Mg s 5 -0.491467 1 O py - 8 -0.407536 1 O py 16 0.147068 2 Mg s - 22 -0.113811 2 Mg py 2 -0.079297 1 O s - 4 -0.050103 1 O px 7 -0.041210 1 O px - 19 0.034941 2 Mg py 3 -0.029718 1 O s - - Vector 4 Occ=2.000000D+00 E=-9.946419D-03 Symmetry=a' - MO Center= 7.8D-02, 1.1D+00, -3.3D-14, r^2= 1.2D+00 + 17 0.553817 2 Mg s 5 -0.491471 1 O py + 8 -0.407538 1 O py 16 0.147067 2 Mg s + 22 -0.113806 2 Mg py 2 -0.079296 1 O s + 4 -0.050087 1 O px 7 -0.041196 1 O px + 19 0.034942 2 Mg py 3 -0.029718 1 O s + + Vector 4 Occ=2.000000D+00 E=-9.942744D-03 Symmetry=a' + MO Center= 7.8D-02, 1.1D+00, 2.6D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.585355 1 O px 7 0.498163 1 O px - 21 0.178418 2 Mg px 3 0.116450 1 O s - 22 0.093501 2 Mg py 2 -0.073929 1 O s - 5 -0.073444 1 O py 18 0.059007 2 Mg px - 8 -0.058476 1 O py 15 -0.055910 1 O dzz - - Vector 5 Occ=2.000000D+00 E= 5.931540D-03 Symmetry=a" - MO Center= 6.7D-02, 1.2D+00, -2.2D-10, r^2= 7.4D-01 + 4 0.585355 1 O px 7 0.498162 1 O px + 21 0.178419 2 Mg px 3 0.116441 1 O s + 22 0.093514 2 Mg py 2 -0.073921 1 O s + 5 -0.073441 1 O py 18 0.059008 2 Mg px + 8 -0.058473 1 O py 15 -0.055907 1 O dzz + + Vector 5 Occ=2.000000D+00 E= 5.934653D-03 Symmetry=a" + MO Center= 6.7D-02, 1.2D+00, -7.8D-17, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.625430 1 O pz 9 0.521446 1 O pz + 6 0.625430 1 O pz 9 0.521445 1 O pz 20 0.084672 2 Mg pz - - Vector 6 Occ=0.000000D+00 E= 7.100569D-03 Symmetry=a' - MO Center= -1.1D-01, -9.6D-01, 2.2D-10, r^2= 3.3D+00 + + Vector 6 Occ=0.000000D+00 E= 7.100891D-03 Symmetry=a' + MO Center= -1.1D-01, -9.6D-01, 9.2D-17, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.817130 2 Mg s 3 0.432204 1 O s - 22 -0.365880 2 Mg py 5 0.320479 1 O py - 8 0.273185 1 O py 2 -0.196586 1 O s - 16 0.193728 2 Mg s 19 -0.142845 2 Mg py - 13 -0.126484 1 O dyy 10 -0.103688 1 O dxx - - Vector 7 Occ=0.000000D+00 E= 1.042256D-01 Symmetry=a' - MO Center= 1.1D-01, -7.7D-01, -1.5D-15, r^2= 4.4D+00 + 17 0.817131 2 Mg s 3 0.432208 1 O s + 22 -0.365878 2 Mg py 5 0.320474 1 O py + 8 0.273180 1 O py 2 -0.196589 1 O s + 16 0.193728 2 Mg s 19 -0.142848 2 Mg py + 13 -0.126485 1 O dyy 10 -0.103690 1 O dxx + + Vector 7 Occ=0.000000D+00 E= 1.042254D-01 Symmetry=a' + MO Center= 1.1D-01, -7.7D-01, 2.1D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.905304 2 Mg px 7 -0.252376 1 O px - 4 -0.196632 1 O px 17 0.122359 2 Mg s - 18 0.108969 2 Mg px 22 0.063583 2 Mg py - 19 -0.058698 2 Mg py 8 0.050844 1 O py - 2 -0.049890 1 O s 5 0.042957 1 O py - - Vector 8 Occ=0.000000D+00 E= 2.051369D-01 Symmetry=a" - MO Center= -4.8D-02, -8.5D-01, 3.8D-16, r^2= 3.7D+00 + 21 0.905304 2 Mg px 7 -0.252377 1 O px + 4 -0.196632 1 O px 17 0.122353 2 Mg s + 18 0.108971 2 Mg px 22 0.063583 2 Mg py + 19 -0.058698 2 Mg py 8 0.050840 1 O py + 2 -0.049889 1 O s 5 0.042954 1 O py + + Vector 8 Occ=0.000000D+00 E= 2.051367D-01 Symmetry=a" + MO Center= -4.8D-02, -8.5D-01, -2.3D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.718637 2 Mg pz 20 0.344068 2 Mg pz 9 -0.172423 1 O pz 6 -0.124930 1 O pz - - Vector 9 Occ=0.000000D+00 E= 2.407313D-01 Symmetry=a' - MO Center= -1.2D-01, -5.4D-01, 2.9D-15, r^2= 4.2D+00 + + Vector 9 Occ=0.000000D+00 E= 2.407322D-01 Symmetry=a' + MO Center= -1.2D-01, -5.4D-01, 2.1D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.374528 1 O s 22 -1.031637 2 Mg py - 17 -0.729873 2 Mg s 8 -0.355640 1 O py - 10 -0.274775 1 O dxx 15 -0.251852 1 O dzz - 13 -0.244356 1 O dyy 2 -0.227530 1 O s - 5 -0.206198 1 O py 18 0.159580 2 Mg px - - Vector 10 Occ=0.000000D+00 E= 4.630388D-01 Symmetry=a' - MO Center= -4.3D-02, -8.4D-01, -9.3D-17, r^2= 4.5D+00 + 3 1.374533 1 O s 22 -1.031638 2 Mg py + 17 -0.729875 2 Mg s 8 -0.355641 1 O py + 10 -0.274775 1 O dxx 15 -0.251853 1 O dzz + 13 -0.244356 1 O dyy 2 -0.227533 1 O s + 5 -0.206199 1 O py 18 0.159579 2 Mg px + + Vector 10 Occ=0.000000D+00 E= 4.630386D-01 Symmetry=a' + MO Center= -4.3D-02, -8.4D-01, 3.0D-17, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.604154 2 Mg px 21 -1.364088 2 Mg px - 19 0.407825 2 Mg py 22 -0.226809 2 Mg py - 3 -0.123354 1 O s 8 0.107969 1 O py - 17 0.101424 2 Mg s 11 -0.078707 1 O dxy - 5 0.066717 1 O py 15 0.057437 1 O dzz - + 18 1.604156 2 Mg px 21 -1.364091 2 Mg px + 19 0.407812 2 Mg py 22 -0.226797 2 Mg py + 3 -0.123366 1 O s 8 0.107968 1 O py + 17 0.101423 2 Mg s 11 -0.078705 1 O dxy + 5 0.066715 1 O py 15 0.057440 1 O dzz + Vector 11 Occ=0.000000D+00 E= 5.533351D-01 Symmetry=a' - MO Center= -3.3D-02, -1.2D+00, 1.2D-15, r^2= 4.5D+00 + MO Center= -3.3D-02, -1.2D+00, 7.2D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.781843 2 Mg py 3 1.618129 1 O s - 22 -1.548053 2 Mg py 2 -0.703090 1 O s - 13 -0.530997 1 O dyy 10 -0.436513 1 O dxx - 15 -0.411933 1 O dzz 18 -0.326016 2 Mg px - 21 0.321245 2 Mg px 8 0.261531 1 O py - - Vector 12 Occ=0.000000D+00 E= 5.702130D-01 Symmetry=a" - MO Center= -4.7D-02, -8.5D-01, -1.2D-15, r^2= 5.3D+00 + 19 1.781848 2 Mg py 3 1.618137 1 O s + 22 -1.548055 2 Mg py 2 -0.703095 1 O s + 13 -0.531002 1 O dyy 10 -0.436515 1 O dxx + 15 -0.411935 1 O dzz 18 -0.326004 2 Mg px + 21 0.321235 2 Mg px 8 0.261534 1 O py + + Vector 12 Occ=0.000000D+00 E= 5.702128D-01 Symmetry=a" + MO Center= -4.7D-02, -8.5D-01, -6.3D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.604658 2 Mg pz 23 -1.522838 2 Mg pz - 14 -0.110104 1 O dyz 9 0.086115 1 O pz + 14 -0.110103 1 O dyz 9 0.086115 1 O pz 6 -0.041309 1 O pz - - Vector 13 Occ=0.000000D+00 E= 9.436827D-01 Symmetry=a' - MO Center= 2.1D-01, 1.7D+00, 3.0D-16, r^2= 1.6D+00 + + Vector 13 Occ=0.000000D+00 E= 9.436856D-01 Symmetry=a' + MO Center= 2.1D-01, 1.7D+00, -1.9D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.547628 1 O s 2 -2.155663 1 O s - 15 -0.767443 1 O dzz 13 -0.730932 1 O dyy - 10 -0.697921 1 O dxx 5 -0.599849 1 O py - 8 0.601340 1 O py 22 -0.413747 2 Mg py - 1 -0.260701 1 O s 19 0.229148 2 Mg py - - Vector 14 Occ=0.000000D+00 E= 1.002418D+00 Symmetry=a' - MO Center= 2.9D-02, 1.4D+00, -7.4D-16, r^2= 1.3D+00 + 3 3.547629 1 O s 2 -2.155665 1 O s + 15 -0.767440 1 O dzz 13 -0.730929 1 O dyy + 10 -0.697924 1 O dxx 5 -0.599852 1 O py + 8 0.601344 1 O py 22 -0.413744 2 Mg py + 1 -0.260701 1 O s 19 0.229145 2 Mg py + + Vector 14 Occ=0.000000D+00 E= 1.002421D+00 Symmetry=a' + MO Center= 2.9D-02, 1.4D+00, 5.1D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.961638 1 O px 4 0.888868 1 O px - 11 -0.399172 1 O dxy 3 -0.218620 1 O s - 13 0.194772 1 O dyy 21 0.181538 2 Mg px - 8 0.169015 1 O py 15 0.166951 1 O dzz - 5 -0.163557 1 O py 18 -0.058488 2 Mg px - - Vector 15 Occ=0.000000D+00 E= 1.024737D+00 Symmetry=a" - MO Center= 7.8D-02, 1.5D+00, 6.8D-16, r^2= 1.2D+00 + 7 -0.961641 1 O px 4 0.888872 1 O px + 11 -0.399175 1 O dxy 3 -0.218695 1 O s + 13 0.194787 1 O dyy 21 0.181539 2 Mg px + 8 0.169007 1 O py 15 0.166961 1 O dzz + 5 -0.163547 1 O py 18 -0.058488 2 Mg px + + Vector 15 Occ=0.000000D+00 E= 1.024740D+00 Symmetry=a" + MO Center= 7.8D-02, 1.5D+00, 6.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.928546 1 O pz 6 0.850572 1 O pz - 14 -0.719197 1 O dyz 23 0.174897 2 Mg pz - 20 -0.089084 2 Mg pz - - Vector 16 Occ=0.000000D+00 E= 1.085975D+00 Symmetry=a' - MO Center= 1.7D-01, 1.1D+00, -6.9D-15, r^2= 1.4D+00 + 9 -0.928547 1 O pz 6 0.850572 1 O pz + 14 -0.719197 1 O dyz 23 0.174896 2 Mg pz + 20 -0.089083 2 Mg pz + + Vector 16 Occ=0.000000D+00 E= 1.085979D+00 Symmetry=a' + MO Center= 1.7D-01, 1.1D+00, -3.2D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.692725 1 O dxy 3 -0.602055 1 O s - 2 0.302978 1 O s 13 0.300677 1 O dyy - 18 0.271626 2 Mg px 7 -0.238176 1 O px - 4 0.200909 1 O px 22 0.144917 2 Mg py - 15 0.135297 1 O dzz 19 -0.125870 2 Mg py - - Vector 17 Occ=0.000000D+00 E= 1.086197D+00 Symmetry=a" - MO Center= 1.9D-02, 1.3D+00, 8.2D-15, r^2= 1.2D+00 + 11 1.692727 1 O dxy 3 -0.602023 1 O s + 2 0.302961 1 O s 13 0.300657 1 O dyy + 18 0.271625 2 Mg px 7 -0.238175 1 O px + 4 0.200908 1 O px 22 0.144908 2 Mg py + 15 0.135311 1 O dzz 19 -0.125862 2 Mg py + + Vector 17 Occ=0.000000D+00 E= 1.086201D+00 Symmetry=a" + MO Center= 1.9D-02, 1.3D+00, 3.2D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.713034 1 O dxz 14 0.231289 1 O dyz - 9 -0.079271 1 O pz 6 0.069361 1 O pz - 20 0.067739 2 Mg pz - - Vector 18 Occ=0.000000D+00 E= 1.096718D+00 Symmetry=a" - MO Center= 1.1D-01, 9.4D-01, -4.3D-17, r^2= 1.4D+00 + 12 1.713048 1 O dxz 14 0.231215 1 O dyz + 9 -0.079235 1 O pz 6 0.069330 1 O pz + 20 0.067724 2 Mg pz + + Vector 18 Occ=0.000000D+00 E= 1.096720D+00 Symmetry=a" + MO Center= 1.1D-01, 9.4D-01, -5.6D-19, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.590427 1 O dyz 9 -0.448003 1 O pz - 6 0.384014 1 O pz 20 0.309615 2 Mg pz - 12 -0.255525 1 O dxz 23 -0.051540 2 Mg pz - - Vector 19 Occ=0.000000D+00 E= 1.097330D+00 Symmetry=a' - MO Center= -1.0D-01, 1.3D+00, -1.2D-15, r^2= 1.7D+00 + 14 1.590439 1 O dyz 9 -0.448009 1 O pz + 6 0.384019 1 O pz 20 0.309617 2 Mg pz + 12 -0.255435 1 O dxz 23 -0.051540 2 Mg pz + + Vector 19 Occ=0.000000D+00 E= 1.097333D+00 Symmetry=a' + MO Center= -1.0D-01, 1.3D+00, 3.1D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.433659 1 O s 13 -1.125314 1 O dyy - 2 -0.851130 1 O s 22 -0.388529 2 Mg py - 10 0.379900 1 O dxx 8 -0.321254 1 O py - 11 0.280696 1 O dxy 5 0.278374 1 O py - 19 0.242918 2 Mg py 7 -0.172616 1 O px - - Vector 20 Occ=0.000000D+00 E= 1.128971D+00 Symmetry=a' - MO Center= 2.6D-02, 1.3D+00, -3.4D-16, r^2= 1.2D+00 + 3 1.433675 1 O s 13 -1.125325 1 O dyy + 2 -0.851139 1 O s 22 -0.388531 2 Mg py + 10 0.379884 1 O dxx 8 -0.321253 1 O py + 11 0.280681 1 O dxy 5 0.278374 1 O py + 19 0.242921 2 Mg py 7 -0.172612 1 O px + + Vector 20 Occ=0.000000D+00 E= 1.128974D+00 Symmetry=a' + MO Center= 2.6D-02, 1.3D+00, -3.1D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.973584 1 O dzz 10 -0.689395 1 O dxx - 13 -0.222007 1 O dyy 2 -0.132713 1 O s - 3 0.118173 1 O s 7 0.091454 1 O px - 4 -0.079772 1 O px 22 -0.080154 2 Mg py - 8 -0.069362 1 O py 5 0.061791 1 O py - - Vector 21 Occ=0.000000D+00 E= 1.225550D+00 Symmetry=a' - MO Center= 3.6D-02, 4.0D-01, -1.7D-16, r^2= 1.6D+00 + 15 0.973585 1 O dzz 10 -0.689402 1 O dxx + 13 -0.221988 1 O dyy 2 -0.132700 1 O s + 3 0.118150 1 O s 7 0.091457 1 O px + 4 -0.079774 1 O px 22 -0.080148 2 Mg py + 8 -0.069358 1 O py 5 0.061787 1 O py + + Vector 21 Occ=0.000000D+00 E= 1.225553D+00 Symmetry=a' + MO Center= 3.6D-02, 4.0D-01, 4.1D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.378100 1 O dyy 8 -1.115808 1 O py - 3 -1.005126 1 O s 19 -0.923674 2 Mg py - 17 -0.659850 2 Mg s 5 0.628612 1 O py - 15 0.461977 1 O dzz 10 0.458828 1 O dxx - 22 0.208424 2 Mg py 1 -0.172765 1 O s - - Vector 22 Occ=0.000000D+00 E= 2.486248D+00 Symmetry=a' - MO Center= 6.5D-02, 1.3D+00, 2.8D-18, r^2= 3.6D+00 + 13 1.378098 1 O dyy 8 -1.115807 1 O py + 3 -1.005123 1 O s 19 -0.923672 2 Mg py + 17 -0.659849 2 Mg s 5 0.628612 1 O py + 15 0.461976 1 O dzz 10 0.458828 1 O dxx + 22 0.208422 2 Mg py 1 -0.172766 1 O s + + Vector 22 Occ=0.000000D+00 E= 2.486250D+00 Symmetry=a' + MO Center= 6.5D-02, 1.3D+00, 7.5D-18, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 22.987076 1 O s 2 -9.801638 1 O s + 3 22.987074 1 O s 2 -9.801637 1 O s 10 -7.351694 1 O dxx 15 -7.321515 1 O dzz - 13 -7.041716 1 O dyy 17 -0.724201 2 Mg s + 13 -7.041716 1 O dyy 17 -0.724200 2 Mg s 8 -0.600090 1 O py 22 -0.489246 2 Mg py 19 -0.241131 2 Mg py 5 0.223581 1 O py - - Vector 23 Occ=0.000000D+00 E= 4.029970D+00 Symmetry=a' - MO Center= -4.5D-02, -8.1D-01, 1.6D-18, r^2= 5.3D-01 + + Vector 23 Occ=0.000000D+00 E= 4.029969D+00 Symmetry=a' + MO Center= -4.5D-02, -8.1D-01, -2.2D-17, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.923597 1 O s 2 -1.234861 1 O s + 3 2.923596 1 O s 2 -1.234861 1 O s 16 -1.167785 2 Mg s 13 -0.920489 1 O dyy - 10 -0.842616 1 O dxx 15 -0.841390 1 O dzz + 10 -0.842615 1 O dxx 15 -0.841390 1 O dzz 17 -0.514795 2 Mg s 22 -0.178258 2 Mg py 8 -0.082587 1 O py 1 -0.031923 1 O s - - Nuclear repulsion energy = 4.01953210343439 - Bq nuclear interaction energy = -0.238938386631314 + + Nuclear repulsion energy = 4.0195321034343836 + Bq nuclear interaction energy = -0.23893838663129519 center of mass -------------- @@ -1327,29 +1339,32 @@ task dft energy gradient moments of inertia (a.u.) ------------------ - 151.569982153802 -8.475241313035 0.000000000000 + 151.569982153803 -8.475241313035 0.000000000000 -8.475241313035 0.473904623419 0.000000000000 - 0.000000000000 0.000000000000 152.043886777221 - + 0.000000000000 0.000000000000 152.043886777222 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 -0.244538 -0.566732 -0.566732 0.888926 - 1 0 1 0 -4.548477 -10.222948 -10.222948 15.897418 + + 1 1 0 0 -0.244496 -0.566711 -0.566711 0.888926 + 1 0 1 0 -4.548488 -10.222953 -10.222953 15.897418 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -8.440872 -4.299455 -4.299455 0.158038 - 2 1 1 0 -0.631433 -1.728879 -1.728879 2.826325 + 2 1 1 0 -0.631498 -1.728912 -1.728912 2.826325 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -10.707933 -30.626756 -30.626756 50.545579 + 2 0 2 0 -10.707982 -30.626780 -30.626780 50.545579 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -7.782452 -3.891226 -3.891226 0.000000 - - + 2 0 0 2 -7.782449 -3.891225 -3.891225 0.000000 + + + Parallel integral file used 2 records with 0 large values + + General Information ------------------- SCF calculation type: DFT @@ -1367,12 +1382,12 @@ task dft energy gradient Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Lee-Yang-Parr Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -1386,7 +1401,7 @@ task dft energy gradient Grid pruning is: on Number of quadrature shells: 137 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1401,7 +1416,7 @@ task dft energy gradient dE on: start ASAP start dE off: 2 iters 100 iters 100 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1410,15 +1425,15 @@ task dft energy gradient XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - - + + NWChem DFT Gradient Module -------------------------- - - + + bare ecps - - + + charge = 0.00 wavefunction = closed shell @@ -1430,36 +1445,36 @@ task dft energy gradient atom coordinates gradient x y z x y z - 1 O1 0.133339 2.384613 0.000000 -0.041402 0.059373 0.000000 - 2 Mg1 -0.088893 -1.589742 0.000000 -0.008598 -0.062523 0.000000 + 1 O1 0.133339 2.384613 0.000000 -0.041403 0.059375 0.000000 + 2 Mg1 -0.088893 -1.589742 0.000000 -0.008596 -0.062524 0.000000 3 bq_M 0.040506 2.387633 -3.979479 0.002233 -0.001902 0.052499 4 bq_M 0.169904 6.365008 0.000000 -0.000403 -0.036472 0.000000 5 bq_M 0.040506 2.387633 3.979479 0.002233 -0.001902 -0.052499 6 bq_M -3.876985 2.515083 0.000000 0.047710 -0.005624 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.05 | + | CPU | 0.01 | 0.02 | ---------------------------------------- - | WALL | 0.02 | 0.05 | + | WALL | 0.01 | 0.02 | ---------------------------------------- NWChem Property Module ---------------------- - - + + bare ecps - + scftyp:RHF theory:dft - Task times cpu: 3.2s wall: 3.2s - - + Task times cpu: 5.1s wall: 5.1s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1473,18 +1488,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 43 57 + maximum number of blocks 42 57 current total bytes 0 0 - maximum total bytes 271442584 22511032 - maximum total K-bytes 271443 22512 - maximum total M-bytes 272 23 - - + maximum total bytes 3202232 22511032 + maximum total K-bytes 3203 22512 + maximum total M-bytes 4 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, @@ -1510,7 +1525,7 @@ MA usage statistics: "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, @@ -1533,4 +1548,4 @@ 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: 3.3s wall: 3.3s + Total times cpu: 5.3s wall: 5.3s