diff --git a/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out b/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out index 9f40eb33e4..7bcd5e7fab 100644 --- a/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out +++ b/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out @@ -1,5 +1,4 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw @@ -46,7 +45,7 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 7.0.1 + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- @@ -79,17 +78,17 @@ task dft property Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Sat Oct 22 17:54:12 2022 + hostname = durian + program = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem + date = Wed Aug 9 16:08:16 2023 - compiled = Sat_Oct_22_17:54:05_2022 - source = /Users/edo/nwchem/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-4191-g39d87d64de + compiled = Wed_Aug_09_15:56:44_2023 + source = /data/edo/nwchem/nwchemgit/ + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb ga revision = 5.8.0 use scalapack = T - input = /Users/edo/nwchem/nwchem/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw + input = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw prefix = ch3f_notrans_cosmo_dat. data base = ./ch3f_notrans_cosmo_dat.db status = startup @@ -101,10 +100,10 @@ task dft property Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -320,19 +319,19 @@ task dft property h 6-311G 3 3 3s + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 + solvname_short: unkn + solvname_long: unknown + dielec: 78.0000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 + dielectric constant -eps- = 78.00 + screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian solvent accessible surface @@ -458,187 +457,187 @@ task dft property LUMO = 0.112239 WARNING: movecs_in_org=atomic not equal to movecs_in=./ch3f_notrans_cosmo_dat.movecs - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 Grid_pts file = ./ch3f_notrans_cosmo_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 337750284 + Max. records in memory = 24 Max. recs in file = 515876 - Grid integrated density: 17.999998193171 + Grid integrated density: 17.999997563682 Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 54 + Heap Space remaining (MW): 25.92 25917084 Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -139.7045926763 -1.77D+02 1.78D-02 5.05D-01 0.4 - Grid integrated density: 17.999998115194 + d= 0,ls=0.0,diis 1 -139.7045923945 -1.77D+02 1.78D-02 5.05D-01 0.5 + Grid integrated density: 17.999997611128 Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 2 -139.6932239303 1.14D-02 1.02D-02 6.68D-01 0.5 - d= 0,ls=0.0,diis 3 -139.7494357159 -5.62D-02 1.59D-03 3.42D-02 0.7 - d= 0,ls=0.0,diis 4 -139.7513770007 -1.94D-03 6.05D-04 1.59D-03 0.9 - d= 0,ls=0.0,diis 5 -139.7515473793 -1.70D-04 1.23D-04 7.02D-05 1.1 + d= 0,ls=0.0,diis 2 -139.6932236098 1.14D-02 1.02D-02 6.68D-01 0.7 + d= 0,ls=0.0,diis 3 -139.7494357241 -5.62D-02 1.59D-03 3.42D-02 0.9 + d= 0,ls=0.0,diis 4 -139.7513769991 -1.94D-03 6.05D-04 1.59D-03 1.1 + d= 0,ls=0.0,diis 5 -139.7515473794 -1.70D-04 1.23D-04 7.02D-05 1.3 Resetting Diis - d= 0,ls=0.0,diis 6 -139.7515542170 -6.84D-06 5.14D-06 8.52D-08 1.3 - d= 0,ls=0.0,diis 7 -139.7515542263 -9.24D-09 3.96D-07 1.74D-10 1.5 + d= 0,ls=0.0,diis 6 -139.7515542172 -6.84D-06 5.14D-06 8.51D-08 1.5 + d= 0,ls=0.0,diis 7 -139.7515542264 -9.24D-09 3.96D-07 1.74D-10 1.7 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 30 + Heap Space remaining (MW): 25.92 25916724 Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -139.7565959292 -5.04D-03 2.68D-03 2.05D-03 1.7 - d= 0,ls=0.0,diis 2 -139.7571550088 -5.59D-04 5.03D-04 1.62D-03 1.9 - d= 0,ls=0.0,diis 3 -139.7572609621 -1.06D-04 1.57D-04 2.38D-04 2.1 - d= 0,ls=0.0,diis 4 -139.7572753085 -1.43D-05 4.60D-05 4.98D-06 2.3 - d= 0,ls=0.0,diis 5 -139.7572757251 -4.17D-07 1.58D-05 1.67D-06 2.5 - d= 0,ls=0.0,diis 6 -139.7572759214 -1.96D-07 6.93D-07 1.24D-09 2.7 - d= 0,ls=0.0,diis 7 -139.7572759216 -1.66D-10 4.96D-08 5.04D-12 2.9 + d= 0,ls=0.0,diis 1 -139.7565955952 -5.04D-03 2.68D-03 2.05D-03 1.9 + d= 0,ls=0.0,diis 2 -139.7571545928 -5.59D-04 5.03D-04 1.62D-03 2.1 + d= 0,ls=0.0,diis 3 -139.7572605342 -1.06D-04 1.56D-04 2.38D-04 2.3 + d= 0,ls=0.0,diis 4 -139.7572748785 -1.43D-05 4.60D-05 4.97D-06 2.5 + d= 0,ls=0.0,diis 5 -139.7572752950 -4.17D-07 1.58D-05 1.67D-06 2.7 + d= 0,ls=0.0,diis 6 -139.7572754914 -1.96D-07 6.93D-07 1.24D-09 2.9 + d= 0,ls=0.0,diis 7 -139.7572754916 -1.66D-10 4.96D-08 5.04D-12 3.1 - Total DFT energy = -139.757275921600 - One electron energy = -266.795165564458 - Coulomb energy = 106.566272292473 - Exchange-Corr. energy = -17.043383454389 + Total DFT energy = -139.757275491551 + One electron energy = -266.795150021444 + Coulomb energy = 106.566264315159 + Exchange-Corr. energy = -17.043382970295 Nuclear repulsion energy = 37.417402594906 - COSMO energy = 0.097598209869 + COSMO energy = 0.097590590123 - Numeric. integr. density = 18.000000076656 + Numeric. integr. density = 18.000000076830 - Total iterative time = 2.7s + Total iterative time = 3.0s COSMO solvation results ----------------------- - gas phase energy = -139.751554226274 - sol phase energy = -139.757275921600 - (electrostatic) solvation energy = 0.005721695325 ( 3.59 kcal/mol) + gas phase energy = -139.751554226393 + sol phase energy = -139.757275491551 + (electrostatic) solvation energy = 0.005721265158 ( 3.59 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-2.464865D+01 - MO Center= -1.5D-08, -5.8D-14, 1.4D+00, r^2= 1.2D-02 + MO Center= -1.5D-08, -6.8D-14, 1.4D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.547666 2 F s 15 0.471991 2 F s Vector 2 Occ=2.000000D+00 E=-1.023419D+01 - MO Center= -1.4D-07, 2.5D-15, 1.8D-04, r^2= 2.8D-02 + MO Center= -1.4D-07, 3.9D-14, 1.8D-04, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.562836 1 C s 2 0.464022 1 C s - Vector 3 Occ=2.000000D+00 E=-1.197581D+00 - MO Center= -7.6D-06, -2.8D-11, 1.2D+00, r^2= 4.2D-01 + Vector 3 Occ=2.000000D+00 E=-1.197580D+00 + MO Center= -7.6D-06, -2.4D-11, 1.2D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.575399 2 F s 23 0.461267 2 F s - 15 -0.194599 2 F s 6 0.139422 1 C s + 15 -0.194598 2 F s 6 0.139423 1 C s 14 -0.120328 2 F s 22 -0.079938 2 F pz 9 0.065770 1 C pz 2 -0.052891 1 C s - 26 -0.050586 2 F pz 5 0.046534 1 C pz + 26 -0.050587 2 F pz 5 0.046534 1 C pz - Vector 4 Occ=2.000000D+00 E=-7.014048D-01 - MO Center= -2.6D-04, 2.8D-10, 1.2D-01, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-7.014053D-01 + MO Center= -2.6D-04, 3.3D-10, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.466556 1 C s 10 0.310669 1 C s - 23 -0.221185 2 F s 19 -0.191486 2 F s - 2 -0.166925 1 C s 22 -0.129167 2 F pz - 1 -0.104746 1 C s 18 -0.091249 2 F pz + 23 -0.221184 2 F s 19 -0.191487 2 F s + 2 -0.166925 1 C s 22 -0.129166 2 F pz + 1 -0.104746 1 C s 18 -0.091248 2 F pz 30 0.090863 4 H s 33 0.090863 5 H s - Vector 5 Occ=2.000000D+00 E=-4.860609D-01 - MO Center= -1.5D-02, -6.1D-09, 8.7D-01, r^2= 1.3D+00 + Vector 5 Occ=2.000000D+00 E=-4.860605D-01 + MO Center= -1.5D-02, -8.1D-09, 8.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.355216 2 F pz 26 0.327974 2 F pz + 22 0.355216 2 F pz 26 0.327973 2 F pz 18 0.248958 2 F pz 9 -0.244002 1 C pz - 5 -0.155821 1 C pz 10 0.130300 1 C s - 23 0.116947 2 F s 19 0.110442 2 F s - 13 -0.060782 1 C pz 30 0.058466 4 H s + 5 -0.155821 1 C pz 10 0.130297 1 C s + 23 0.116949 2 F s 19 0.110444 2 F s + 13 -0.060783 1 C pz 30 0.058467 4 H s - Vector 6 Occ=2.000000D+00 E=-4.851368D-01 - MO Center= 1.2D-01, -2.2D-07, 5.0D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-4.851369D-01 + MO Center= 1.2D-01, -1.0D-07, 5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.274220 2 F px 7 0.265890 1 C px - 24 0.246246 2 F px 16 0.193093 2 F px + 20 0.274217 2 F px 7 0.265891 1 C px + 24 0.246243 2 F px 16 0.193092 2 F px 11 0.172357 1 C px 3 0.168290 1 C px - 28 0.131098 3 H s 27 0.124646 3 H s - 31 -0.062322 4 H s 34 -0.062323 5 H s + 28 0.131100 3 H s 27 0.124648 3 H s + 31 -0.062322 4 H s 34 -0.062322 5 H s - Vector 7 Occ=2.000000D+00 E=-4.851174D-01 - MO Center= -1.1D-01, 2.3D-07, 5.0D-01, r^2= 1.4D+00 + Vector 7 Occ=2.000000D+00 E=-4.851175D-01 + MO Center= -1.1D-01, 1.1D-07, 5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.274470 2 F py 8 0.266089 1 C py - 25 0.246521 2 F py 17 0.193277 2 F py - 12 0.172362 1 C py 4 0.168426 1 C py - 31 0.111798 4 H s 34 -0.111798 5 H s + 21 0.274468 2 F py 8 0.266090 1 C py + 25 0.246519 2 F py 17 0.193276 2 F py + 12 0.172362 1 C py 4 0.168427 1 C py + 31 0.111799 4 H s 34 -0.111799 5 H s 30 0.106100 4 H s 33 -0.106100 5 H s Vector 8 Occ=2.000000D+00 E=-3.450884D-01 - MO Center= 1.3D-01, 6.5D-08, 6.9D-01, r^2= 1.5D+00 + MO Center= 1.3D-01, -4.4D-09, 6.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.379492 2 F px 20 0.355241 2 F px - 16 0.256951 2 F px 28 -0.223986 3 H s - 7 -0.205356 1 C px 3 -0.135559 1 C px - 27 -0.129996 3 H s 31 0.111938 4 H s - 34 0.111938 5 H s 29 -0.095867 3 H s + 24 0.379493 2 F px 20 0.355243 2 F px + 16 0.256952 2 F px 28 -0.223986 3 H s + 7 -0.205354 1 C px 3 -0.135557 1 C px + 27 -0.129995 3 H s 31 0.111938 4 H s + 34 0.111938 5 H s 29 -0.095868 3 H s - Vector 9 Occ=2.000000D+00 E=-3.450756D-01 - MO Center= -1.3D-01, -6.5D-08, 6.9D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-3.450755D-01 + MO Center= -1.3D-01, 4.1D-09, 6.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.379413 2 F py 21 0.355209 2 F py - 17 0.256921 2 F py 8 -0.205415 1 C py - 31 -0.194059 4 H s 34 0.194059 5 H s - 4 -0.135603 1 C py 30 -0.112591 4 H s - 33 0.112591 5 H s 32 -0.083035 4 H s + 25 0.379414 2 F py 21 0.355211 2 F py + 17 0.256922 2 F py 8 -0.205413 1 C py + 31 -0.194058 4 H s 34 0.194058 5 H s + 4 -0.135602 1 C py 30 -0.112590 4 H s + 33 0.112590 5 H s 32 -0.083036 4 H s - Vector 10 Occ=0.000000D+00 E= 6.108267D-02 - MO Center= 7.4D-05, -1.2D-10, -3.8D-01, r^2= 4.7D+00 + Vector 10 Occ=0.000000D+00 E= 6.108169D-02 + MO Center= 7.4D-05, -1.7D-10, -3.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.817714 1 C s 29 -0.912574 3 H s - 32 -0.912502 4 H s 35 -0.912502 5 H s - 13 -0.504392 1 C pz 6 0.183342 1 C s - 23 0.142030 2 F s 9 -0.112033 1 C pz - 5 -0.088694 1 C pz 2 -0.083357 1 C s + 10 1.817724 1 C s 29 -0.912576 3 H s + 32 -0.912504 4 H s 35 -0.912504 5 H s + 13 -0.504381 1 C pz 6 0.183343 1 C s + 23 0.142022 2 F s 9 -0.112031 1 C pz + 5 -0.088693 1 C pz 2 -0.083358 1 C s - Vector 11 Occ=0.000000D+00 E= 1.007993D-01 - MO Center= -2.5D-03, 4.7D-10, 3.9D-02, r^2= 2.3D+00 + Vector 11 Occ=0.000000D+00 E= 1.007988D-01 + MO Center= -2.5D-03, 5.3D-10, 3.9D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.058374 1 C pz 23 -0.826502 2 F s - 10 0.816795 1 C s 26 0.498687 2 F pz - 9 0.274827 1 C pz 22 0.211809 2 F pz - 6 0.194611 1 C s 32 -0.171309 4 H s - 35 -0.171309 5 H s 19 -0.169911 2 F s + 13 1.058380 1 C pz 23 -0.826503 2 F s + 10 0.816775 1 C s 26 0.498686 2 F pz + 9 0.274826 1 C pz 22 0.211810 2 F pz + 6 0.194610 1 C s 32 -0.171301 4 H s + 35 -0.171301 5 H s 19 -0.169911 2 F s - Vector 12 Occ=0.000000D+00 E= 1.198896D-01 - MO Center= 7.3D-01, 4.8D-08, -4.8D-01, r^2= 4.3D+00 + Vector 12 Occ=0.000000D+00 E= 1.198885D-01 + MO Center= 7.3D-01, -1.9D-08, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.984227 3 H s 11 -1.078202 1 C px - 32 -0.991189 4 H s 35 -0.991188 5 H s + 29 1.984227 3 H s 11 -1.078203 1 C px + 32 -0.991189 4 H s 35 -0.991189 5 H s 7 -0.254555 1 C px 3 -0.176502 1 C px - 24 0.104519 2 F px 28 0.060313 3 H s + 24 0.104520 2 F px 28 0.060313 3 H s 27 0.032287 3 H s 31 -0.030694 4 H s - Vector 13 Occ=0.000000D+00 E= 1.199030D-01 - MO Center= -7.3D-01, -4.8D-08, -4.8D-01, r^2= 4.3D+00 + Vector 13 Occ=0.000000D+00 E= 1.199019D-01 + MO Center= -7.3D-01, 1.9D-08, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.718375 4 H s 35 -1.718375 5 H s @@ -647,168 +646,168 @@ task dft property 31 0.053453 4 H s 34 -0.053453 5 H s 30 0.027960 4 H s 33 -0.027960 5 H s - Vector 14 Occ=0.000000D+00 E= 3.127031D-01 - MO Center= 2.2D-01, 5.8D-08, 4.1D-03, r^2= 2.9D+00 + Vector 14 Occ=0.000000D+00 E= 3.127024D-01 + MO Center= 2.2D-01, 4.4D-08, 4.1D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.586482 1 C py 31 -1.134222 4 H s - 34 1.134222 5 H s 25 -0.269674 2 F py - 32 0.178241 4 H s 35 -0.178241 5 H s + 12 1.586481 1 C py 31 -1.134222 4 H s + 34 1.134222 5 H s 25 -0.269675 2 F py + 32 0.178242 4 H s 35 -0.178242 5 H s 21 -0.103190 2 F py 17 -0.083435 2 F py 30 -0.076607 4 H s 33 0.076607 5 H s - Vector 15 Occ=0.000000D+00 E= 3.128081D-01 - MO Center= -2.2D-01, -5.8D-08, 4.1D-03, r^2= 2.9D+00 + Vector 15 Occ=0.000000D+00 E= 3.128075D-01 + MO Center= -2.2D-01, -4.4D-08, 4.1D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.587171 1 C px 28 -1.310295 3 H s + 11 1.587170 1 C px 28 -1.310295 3 H s 31 0.654678 4 H s 34 0.654677 5 H s - 24 -0.269727 2 F px 29 0.205037 3 H s - 20 -0.103218 2 F px 32 -0.101840 4 H s - 35 -0.101840 5 H s 27 -0.088588 3 H s + 24 -0.269728 2 F px 29 0.205038 3 H s + 20 -0.103218 2 F px 32 -0.101841 4 H s + 35 -0.101841 5 H s 27 -0.088588 3 H s - Vector 16 Occ=0.000000D+00 E= 4.317586D-01 - MO Center= 1.6D-04, -1.4D-10, -1.3D-02, r^2= 2.0D+00 + Vector 16 Occ=0.000000D+00 E= 4.317580D-01 + MO Center= 1.6D-04, -9.4D-11, -1.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.222318 1 C pz 9 -0.792217 1 C pz - 6 -0.517597 1 C s 28 0.408550 3 H s - 31 0.407654 4 H s 34 0.407654 5 H s - 10 -0.372485 1 C s 23 -0.310907 2 F s - 5 -0.270173 1 C pz 22 -0.235416 2 F pz + 13 1.222316 1 C pz 9 -0.792215 1 C pz + 6 -0.517597 1 C s 28 0.408558 3 H s + 31 0.407663 4 H s 34 0.407663 5 H s + 10 -0.372506 1 C s 23 -0.310903 2 F s + 5 -0.270172 1 C pz 22 -0.235416 2 F pz - Vector 17 Occ=0.000000D+00 E= 4.830781D-01 - MO Center= -6.7D-04, 1.4D-10, -1.3D-01, r^2= 2.5D+00 + Vector 17 Occ=0.000000D+00 E= 4.830773D-01 + MO Center= -6.7D-04, 2.1D-10, -1.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.804733 1 C s 28 -1.165242 3 H s - 31 -1.166530 4 H s 34 -1.166530 5 H s - 9 -0.468930 1 C pz 23 -0.439381 2 F s - 29 0.257989 3 H s 32 0.256872 4 H s - 35 0.256872 5 H s 6 0.205997 1 C s + 10 1.804727 1 C s 28 -1.165239 3 H s + 31 -1.166527 4 H s 34 -1.166527 5 H s + 9 -0.468935 1 C pz 23 -0.439385 2 F s + 29 0.257990 3 H s 32 0.256873 4 H s + 35 0.256873 5 H s 6 0.205995 1 C s - Vector 18 Occ=0.000000D+00 E= 5.647602D-01 - MO Center= 2.6D-01, -2.0D-07, -2.2D-01, r^2= 3.0D+00 + Vector 18 Occ=0.000000D+00 E= 5.647594D-01 + MO Center= 2.6D-01, -3.9D-08, -2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.935848 3 H s 11 1.919329 1 C px - 7 -1.044995 1 C px 32 0.968113 4 H s - 35 0.968115 5 H s 28 0.529528 3 H s - 3 -0.273424 1 C px 31 -0.265515 4 H s + 29 -1.935847 3 H s 11 1.919330 1 C px + 7 -1.044995 1 C px 32 0.968114 4 H s + 35 0.968114 5 H s 28 0.529527 3 H s + 3 -0.273424 1 C px 31 -0.265514 4 H s 34 -0.265515 5 H s 24 -0.131201 2 F px - Vector 19 Occ=0.000000D+00 E= 5.647784D-01 - MO Center= -2.6D-01, 2.0D-07, -2.2D-01, r^2= 3.0D+00 + Vector 19 Occ=0.000000D+00 E= 5.647776D-01 + MO Center= -2.6D-01, 4.0D-08, -2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.918661 1 C py 32 -1.676685 4 H s + 12 1.918662 1 C py 32 -1.676684 4 H s 35 1.676684 5 H s 8 -1.045075 1 C py 31 0.459458 4 H s 34 -0.459458 5 H s 4 -0.273443 1 C py 25 -0.131145 2 F py 30 0.077369 4 H s 33 -0.077369 5 H s - Vector 20 Occ=0.000000D+00 E= 7.234194D-01 + Vector 20 Occ=0.000000D+00 E= 7.234186D-01 MO Center= -1.4D-04, -1.9D-10, -3.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.057188 1 C s 6 -2.051134 1 C s + 10 5.057190 1 C s 6 -2.051135 1 C s 29 -0.940578 3 H s 32 -0.941319 4 H s - 35 -0.941319 5 H s 13 -0.580238 1 C pz - 23 -0.492107 2 F s 26 0.459285 2 F pz + 35 -0.941319 5 H s 13 -0.580236 1 C pz + 23 -0.492109 2 F s 26 0.459284 2 F pz 28 -0.445981 3 H s 31 -0.445983 4 H s - Vector 21 Occ=0.000000D+00 E= 1.005740D+00 - MO Center= 6.0D-05, -1.4D-10, 1.8D+00, r^2= 9.5D-01 + Vector 21 Occ=0.000000D+00 E= 1.005742D+00 + MO Center= 6.0D-05, 1.4D-10, 1.8D+00, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.344428 2 F pz 22 -0.724304 2 F pz - 6 0.604167 1 C s 19 -0.422736 2 F s - 9 0.399807 1 C pz 10 -0.315864 1 C s - 23 0.282185 2 F s 18 -0.216806 2 F pz + 26 1.344429 2 F pz 22 -0.724304 2 F pz + 6 0.604165 1 C s 19 -0.422736 2 F s + 9 0.399807 1 C pz 10 -0.315855 1 C s + 23 0.282184 2 F s 18 -0.216806 2 F pz 13 -0.092689 1 C pz 15 0.075882 2 F s - Vector 22 Occ=0.000000D+00 E= 1.041230D+00 - MO Center= 4.1D-02, -8.6D-08, 1.4D+00, r^2= 1.4D+00 + Vector 22 Occ=0.000000D+00 E= 1.041231D+00 + MO Center= 4.1D-02, 5.8D-08, 1.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.338571 2 F py 21 -0.784729 2 F py - 12 -0.757749 1 C py 31 0.296937 4 H s + 25 1.338571 2 F py 21 -0.784728 2 F py + 12 -0.757748 1 C py 31 0.296936 4 H s 34 -0.296936 5 H s 17 -0.260529 2 F py - 32 0.120483 4 H s 35 -0.120482 5 H s + 32 0.120482 4 H s 35 -0.120482 5 H s 8 -0.060714 1 C py - Vector 23 Occ=0.000000D+00 E= 1.041251D+00 - MO Center= -4.1D-02, 8.6D-08, 1.4D+00, r^2= 1.4D+00 + Vector 23 Occ=0.000000D+00 E= 1.041252D+00 + MO Center= -4.1D-02, -5.8D-08, 1.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.338634 2 F px 20 -0.784730 2 F px - 11 -0.758131 1 C px 28 0.342820 3 H s - 16 -0.260525 2 F px 31 -0.171639 4 H s - 34 -0.171640 5 H s 29 0.139248 3 H s - 32 -0.069751 4 H s 35 -0.069751 5 H s + 11 -0.758129 1 C px 28 0.342820 3 H s + 16 -0.260525 2 F px 31 -0.171640 4 H s + 34 -0.171639 5 H s 29 0.139247 3 H s + 32 -0.069751 4 H s 35 -0.069750 5 H s Vector 24 Occ=0.000000D+00 E= 1.693453D+00 - MO Center= -8.9D-05, 2.8D-10, 9.9D-01, r^2= 1.3D+00 + MO Center= -8.9D-05, 2.9D-10, 9.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -3.003305 2 F s 10 2.737450 1 C s + 23 -3.003304 2 F s 10 2.737448 1 C s 19 1.780070 2 F s 26 1.352657 2 F pz 9 0.658053 1 C pz 13 0.484211 1 C pz - 28 -0.464379 3 H s 31 -0.464733 4 H s - 34 -0.464733 5 H s 22 -0.291186 2 F pz + 28 -0.464379 3 H s 31 -0.464732 4 H s + 34 -0.464732 5 H s 22 -0.291186 2 F pz - Vector 25 Occ=0.000000D+00 E= 2.188915D+00 - MO Center= -7.0D-04, -6.4D-09, -3.3D-01, r^2= 2.1D+00 + Vector 25 Occ=0.000000D+00 E= 2.188914D+00 + MO Center= -7.0D-04, -1.7D-09, -3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.460541 3 H s 31 1.462060 4 H s 34 1.462060 5 H s 10 -1.301306 1 C s 27 -0.867154 3 H s 30 -0.867984 4 H s 33 -0.867984 5 H s 23 0.466855 2 F s - 9 0.386457 1 C pz 5 -0.329080 1 C pz + 9 0.386456 1 C pz 5 -0.329080 1 C pz - Vector 26 Occ=0.000000D+00 E= 2.205885D+00 - MO Center= 5.2D-01, 8.2D-07, -3.6D-01, r^2= 1.8D+00 + Vector 26 Occ=0.000000D+00 E= 2.205884D+00 + MO Center= 5.2D-01, 4.6D-06, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.772131 3 H s 27 -1.158101 3 H s - 29 -0.977069 3 H s 31 -0.885128 4 H s - 34 -0.885126 5 H s 7 -0.703172 1 C px - 30 0.578404 4 H s 33 0.578403 5 H s - 3 0.494624 1 C px 32 0.488199 4 H s + 29 -0.977069 3 H s 31 -0.885134 4 H s + 34 -0.885120 5 H s 7 -0.703172 1 C px + 30 0.578408 4 H s 33 0.578399 5 H s + 3 0.494623 1 C px 32 0.488202 4 H s - Vector 27 Occ=0.000000D+00 E= 2.205898D+00 - MO Center= -5.2D-01, -8.1D-07, -3.6D-01, r^2= 1.8D+00 + Vector 27 Occ=0.000000D+00 E= 2.205897D+00 + MO Center= -5.2D-01, -4.6D-06, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.534285 4 H s 34 -1.534286 5 H s - 30 -1.002677 4 H s 33 1.002678 5 H s - 32 -0.846118 4 H s 35 0.846119 5 H s + 31 1.534282 4 H s 34 -1.534290 5 H s + 30 -1.002675 4 H s 33 1.002680 5 H s + 32 -0.846117 4 H s 35 0.846121 5 H s 8 -0.702818 1 C py 4 0.494408 1 C py 12 0.115219 1 C py 25 0.053690 2 F py Vector 28 Occ=0.000000D+00 E= 2.778984D+00 - MO Center= 1.3D-05, -1.1D-11, -1.1D-01, r^2= 8.4D-01 + MO Center= 1.3D-05, -3.7D-11, -1.1D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.664111 1 C pz 5 -1.306829 1 C pz 10 1.068058 1 C s 13 -0.710250 1 C pz - 28 -0.426607 3 H s 31 -0.426690 4 H s - 34 -0.426690 5 H s 26 0.295208 2 F pz + 28 -0.426607 3 H s 31 -0.426689 4 H s + 34 -0.426689 5 H s 26 0.295208 2 F pz 27 0.285327 3 H s 30 0.285401 4 H s - Vector 29 Occ=0.000000D+00 E= 2.839981D+00 - MO Center= 1.5D-02, 4.0D-09, 5.5D-03, r^2= 9.2D-01 + Vector 29 Occ=0.000000D+00 E= 2.839980D+00 + MO Center= 1.5D-02, 8.0D-09, 5.5D-03, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.598799 1 C py 4 -1.258823 1 C py + 8 1.598800 1 C py 4 -1.258823 1 C py 12 -1.100500 1 C py 30 -0.532155 4 H s 33 0.532155 5 H s 31 0.417514 4 H s 34 -0.417514 5 H s 32 0.365186 4 H s 35 -0.365187 5 H s 25 0.046693 2 F py - Vector 30 Occ=0.000000D+00 E= 2.840091D+00 - MO Center= -1.5D-02, -4.0D-09, 5.5D-03, r^2= 9.2D-01 + Vector 30 Occ=0.000000D+00 E= 2.840090D+00 + MO Center= -1.5D-02, -7.9D-09, 5.5D-03, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.598604 1 C px 3 -1.258742 1 C px @@ -817,8 +816,8 @@ task dft property 30 0.307393 4 H s 33 0.307393 5 H s 31 -0.241258 4 H s 34 -0.241258 5 H s - Vector 31 Occ=0.000000D+00 E= 6.083967D+00 - MO Center= 2.5D-03, 1.7D-08, 1.4D+00, r^2= 3.6D-01 + Vector 31 Occ=0.000000D+00 E= 6.083968D+00 + MO Center= 2.5D-03, 1.5D-08, 1.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.412950 2 F py 17 -1.250989 2 F py @@ -828,7 +827,7 @@ task dft property 35 0.064276 5 H s 4 0.050624 1 C py Vector 32 Occ=0.000000D+00 E= 6.083979D+00 - MO Center= -2.5D-03, -1.7D-08, 1.4D+00, r^2= 3.6D-01 + MO Center= -2.5D-03, -1.5D-08, 1.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.412956 2 F px 16 -1.250990 2 F px @@ -837,18 +836,18 @@ task dft property 7 -0.071232 1 C px 3 0.050625 1 C px 31 0.045466 4 H s 34 0.045465 5 H s - Vector 33 Occ=0.000000D+00 E= 6.098766D+00 - MO Center= 7.1D-06, -2.1D-10, 1.4D+00, r^2= 3.7D-01 + Vector 33 Occ=0.000000D+00 E= 6.098767D+00 + MO Center= 7.1D-06, -1.9D-10, 1.4D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.446190 2 F pz 18 -1.256683 2 F pz - 26 -0.715049 2 F pz 23 0.341312 2 F s + 26 -0.715050 2 F pz 23 0.341312 2 F s 10 -0.319372 1 C s 13 -0.179034 1 C pz 19 -0.158131 2 F s 9 0.085666 1 C pz 5 -0.075731 1 C pz 29 0.029677 3 H s Vector 34 Occ=0.000000D+00 E= 2.331008D+01 - MO Center= -3.2D-06, 9.3D-15, -1.3D-03, r^2= 9.6D-02 + MO Center= -3.2D-06, -1.3D-14, -1.3D-03, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -2.173141 1 C s 1 2.026011 1 C s @@ -858,7 +857,7 @@ task dft property 26 0.028720 2 F pz Vector 35 Occ=0.000000D+00 E= 6.671984D+01 - MO Center= -2.0D-07, -1.4D-12, 1.4D+00, r^2= 2.7D-02 + MO Center= -2.0D-07, -2.5D-12, 1.4D+00, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.394457 2 F s 14 2.325824 2 F s @@ -887,37 +886,39 @@ task dft property 1 1 0 0 -0.000057 -0.000028 -0.000028 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.989266 -11.263236 -11.263236 21.537207 + 1 0 0 1 -0.989256 -11.263231 -11.263231 21.537207 - 2 2 0 0 -8.698003 -7.179384 -7.179384 5.660765 + 2 2 0 0 -8.698009 -7.179387 -7.179387 5.660765 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 -0.000573 -0.000287 -0.000287 0.000000 - 2 0 2 0 -8.698093 -7.177686 -7.177686 5.657280 + 2 0 2 0 -8.698099 -7.177690 -7.177690 5.657280 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -11.629470 -37.207428 -37.207428 62.785385 + 2 0 0 2 -11.629453 -37.207419 -37.207419 62.785385 ----------------------------------------- Chemical Shielding Tensors (GIAO, in ppm) ----------------------------------------- + fock_xc: ctype 2 + fock_xc: ctype 4 NWChem CPHF Module ------------------ + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 + solvname_short: unkn + solvname_long: unknown + dielec: 78.0000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 + dielectric constant -eps- = 78.00 + screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian solvent accessible surface @@ -968,7 +969,8 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 1.9902747986778284E-007 + fock_xcd3d: ctype 1 + SCF residual: 1.9901469360129075E-007 Iterative solution of linear equations @@ -982,9 +984,13 @@ Iterative solution of linear equations iter nsub residual time ---- ------ -------- --------- + fock_xc: ctype 2 1 3 2.19D-01 7.5 + fock_xc: ctype 2 2 6 5.88D-03 8.3 - 3 9 4.27D-04 9.1 + fock_xc: ctype 2 + 3 9 4.27D-04 9.2 + fock_xc: ctype 2 4 12 2.06D-05 10.0 Wrote CPHF data to ./ch3f_notrans_cosmo_dat.shieldcphf @@ -994,24 +1000,24 @@ Iterative solution of linear equations Diamagnetic 243.2752 -0.0000 -0.0052 -0.0000 243.2847 0.0000 - -0.0052 0.0000 258.4061 + -0.0052 0.0000 258.4060 Paramagnetic - -160.8022 0.0000 -0.0699 - 0.0000 -160.8083 -0.0000 + -160.8018 0.0000 -0.0699 + 0.0000 -160.8079 -0.0000 -0.0699 -0.0000 -68.7727 Total Shielding Tensor - 82.4730 0.0000 -0.0751 - 0.0000 82.4765 -0.0000 - -0.0751 -0.0000 189.6334 + 82.4734 0.0000 -0.0751 + 0.0000 82.4768 -0.0000 + -0.0751 -0.0000 189.6333 - isotropic = 118.1943 - anisotropy = 107.1588 + isotropic = 118.1945 + anisotropy = 107.1583 Principal Components and Axis System 1 2 3 - 189.6335 82.4765 82.4730 + 189.6334 82.4768 82.4733 1 -0.0007 0.0000 1.0000 2 -0.0000 1.0000 -0.0000 @@ -1021,29 +1027,29 @@ Iterative solution of linear equations Atom: 2 F Diamagnetic - 466.2167 0.0000 0.0057 - 0.0000 466.2155 0.0000 + 466.2166 0.0000 0.0057 + 0.0000 466.2154 0.0000 0.0057 0.0000 493.9763 Paramagnetic - 29.6249 -0.0000 -0.0872 - -0.0000 29.5427 0.0000 - -0.0872 0.0000 -75.8752 + 29.6241 -0.0000 -0.0872 + -0.0000 29.5420 -0.0000 + -0.0872 -0.0000 -75.8759 Total Shielding Tensor - 495.8416 -0.0000 -0.0815 - -0.0000 495.7583 0.0000 - -0.0815 0.0000 418.1011 + 495.8407 -0.0000 -0.0815 + -0.0000 495.7573 -0.0000 + -0.0815 -0.0000 418.1005 - isotropic = 469.9003 - anisotropy = 38.9120 + isotropic = 469.8995 + anisotropy = 38.9119 Principal Components and Axis System 1 2 3 - 495.8417 495.7583 418.1011 + 495.8408 495.7573 418.1004 1 1.0000 0.0000 0.0010 - 2 -0.0000 1.0000 -0.0000 + 2 -0.0000 1.0000 0.0000 3 -0.0010 -0.0000 1.0000 @@ -1057,11 +1063,11 @@ Iterative solution of linear equations Paramagnetic -7.2683 0.0000 3.3321 0.0000 2.3619 -0.0000 - 3.3321 -0.0000 2.8252 + 3.3321 -0.0000 2.8251 Total Shielding Tensor 28.1986 0.0000 -2.7693 - 0.0000 25.2535 -0.0000 + 0.0000 25.2536 -0.0000 -2.7693 -0.0000 31.5207 isotropic = 28.3243 @@ -1069,7 +1075,7 @@ Iterative solution of linear equations Principal Components and Axis System 1 2 3 - 33.0889 26.6304 25.2535 + 33.0889 26.6304 25.2536 1 -0.4928 0.8702 -0.0000 2 -0.0000 0.0000 1.0000 @@ -1085,11 +1091,11 @@ Iterative solution of linear equations Paramagnetic -0.0480 4.1748 -1.6674 - 4.1748 -4.8650 2.8884 + 4.1748 -4.8649 2.8884 -1.6674 2.8884 2.8191 Total Shielding Tensor - 25.9934 -1.2727 1.3835 + 25.9935 -1.2727 1.3835 -1.2727 27.4656 -2.3961 1.3835 -2.3961 31.5232 @@ -1098,7 +1104,7 @@ Iterative solution of linear equations Principal Components and Axis System 1 2 3 - 33.0890 26.6339 25.2593 + 33.0890 26.6340 25.2593 1 0.2462 -0.4345 0.8664 2 -0.4266 0.7541 0.4994 @@ -1114,11 +1120,11 @@ Iterative solution of linear equations Paramagnetic -0.0480 -4.1748 -1.6674 - -4.1748 -4.8650 -2.8884 + -4.1748 -4.8649 -2.8884 -1.6674 -2.8884 2.8191 Total Shielding Tensor - 25.9934 1.2727 1.3835 + 25.9935 1.2727 1.3835 1.2727 27.4656 2.3961 1.3835 2.3961 31.5232 @@ -1127,7 +1133,7 @@ Iterative solution of linear equations Principal Components and Axis System 1 2 3 - 33.0890 26.6339 25.2593 + 33.0890 26.6340 25.2593 1 0.2462 0.4345 0.8664 2 0.4266 0.7541 -0.4994 @@ -1136,7 +1142,7 @@ Iterative solution of linear equations - Task times cpu: 10.2s wall: 10.2s + Task times cpu: 10.3s wall: 10.3s NWChem Input Module @@ -1149,24 +1155,18 @@ Iterative solution of linear equations MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 77, address 0x13135a1b8: - type of elements: double precision - number of elements: 33554432 - address of client space: 0x13135a240 - index for client space: 41783789 - total number of bytes: 268435600 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 30 59 - current total bytes 268435600 0 - maximum total bytes 270816728 22511656 - maximum total K-bytes 270817 22512 - maximum total M-bytes 271 23 + current number of blocks 0 0 + maximum number of blocks 29 53 + current total bytes 0 0 + maximum total bytes 2381144 22511656 + maximum total K-bytes 2382 22512 + maximum total M-bytes 3 23 CITATION @@ -1222,7 +1222,4 @@ 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: 10.3s wall: 10.3s - 1 freed nb_state ptr 0x613000005d00 - 0 freed nb_state ptr 0x613000005d00 - 2 freed nb_state ptr 0x613000005d00 + Total times cpu: 10.4s wall: 10.4s diff --git a/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out b/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out index c3c78421dc..96f61f34eb 100644 --- a/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out +++ b/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out @@ -1,5 +1,5 @@ - argument 1 = /home/edo/nwchem/nwchem.oct/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw - + argument 1 = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw + ============================== echo of input deck ============================== @@ -42,26 +42,26 @@ task dft property - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + 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 -------------- @@ -78,20 +78,20 @@ task dft property --------------- hostname = durian - program = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem - date = Fri Oct 14 11:55:46 2022 + program = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem + date = Wed Aug 9 16:08:06 2023 - compiled = Fri_Oct_14_09:23:25_2022 - source = /home/edo/nwchem/nwchem.oct - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-2075-g1766b18b9d - ga revision = 5.8.1 + compiled = Wed_Aug_09_15:56:44_2023 + source = /data/edo/nwchem/nwchemgit/ + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb + ga revision = 5.8.0 use scalapack = T - input = /home/edo/nwchem/nwchem.oct/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw + input = /data/edo/nwchem/nwchemgit//QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.nw prefix = ch3f_trans_cosmo_dat. data base = ./ch3f_trans_cosmo_dat.db status = startup - nproc = 1 + nproc = 3 time left = -1s @@ -99,27 +99,27 @@ task dft property Memory information ------------------ - heap = 283637706 doubles = 2164.0 Mbytes - stack = 283637709 doubles = 2164.0 Mbytes - global = 162078691 doubles = 1236.6 Mbytes (distinct from heap & stack) - total = 729354106 doubles = 5564.5 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + ch3f_trans_cosmo ---------------- @@ -128,14 +128,14 @@ task dft property Turning off AUTOSYM since SYMMETRY directive was detected! - - - + + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 1.00000000 3.00000000 5.00000000 @@ -143,14 +143,14 @@ task dft property 3 h 1.0000 2.02800000 3.00000000 4.65000000 4 h 1.0000 0.48600000 3.89000000 4.65000000 5 h 1.0000 0.48600000 2.11000000 4.65000000 - + Atomic Mass ----------- - + c 12.000000 f 18.998400 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 37.4174025949 @@ -159,8 +159,8 @@ task dft property X Y Z ---------------- ---------------- ---------------- 34.0150677944 102.0452033833 191.6125460640 - - + + XYZ format geometry ------------------- 5 @@ -170,7 +170,7 @@ task dft property h 2.02800000 3.00000000 4.65000000 h 0.48600000 3.89000000 4.65000000 h 0.48600000 2.11000000 4.65000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -214,18 +214,20 @@ task dft property NWChem Property Module ---------------------- - - + + ch3f_trans_cosmo - - + + itol2e modified to match energy + convergence criterion. + NWChem DFT Module ----------------- - - + + ch3f_trans_cosmo - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- c (Carbon) @@ -238,23 +240,23 @@ task dft property 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 - + 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 - + 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 - + 4 S 4.83456000E-01 1.000000 - + 5 P 4.83456000E-01 1.000000 - + 6 S 1.45585000E-01 1.000000 - + 7 P 1.45585000E-01 1.000000 - + f (Fluorine) ------------ Exponent Coefficients @@ -265,23 +267,23 @@ task dft property 1 S 1.15139000E+02 0.233325 1 S 3.36026000E+01 0.589086 1 S 4.91901000E+00 0.299505 - + 2 S 5.54441000E+01 0.114536 2 S 1.26323000E+01 0.920512 2 S 3.71756000E+00 -0.003378 - + 3 P 5.54441000E+01 0.035461 3 P 1.26323000E+01 0.237451 3 P 3.71756000E+00 0.820458 - + 4 S 1.16545000E+00 1.000000 - + 5 P 1.16545000E+00 1.000000 - + 6 S 3.21892000E-01 1.000000 - + 7 P 3.21892000E-01 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -289,11 +291,11 @@ task dft property 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -316,19 +318,19 @@ task dft property h 6-311G 3 3 3s - + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 + solvname_short: unkn + solvname_long: unknown + dielec: 78.0000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 + dielectric constant -eps- = 78.00 + screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian solvent accessible surface @@ -369,10 +371,10 @@ task dft property ...... end of -cosmo- initialization ...... - max2e 81 - mem2 114403 Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -391,7 +393,7 @@ task dft property Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -400,7 +402,7 @@ task dft property 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: fine @@ -414,7 +416,7 @@ task dft property Grid pruning is: on Number of quadrature shells: 320 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -429,7 +431,7 @@ task dft property dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -438,12 +440,12 @@ task dft property XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -138.57325452 - + Non-variational initial energy ------------------------------ @@ -452,189 +454,184 @@ task dft property 2-e energy = 88.305556 HOMO = -0.441631 LUMO = 0.112239 - - WARNING: movecs_in_org=atomic not equal to movecs_in= - ./ch3f_trans_cosmo_dat.movecs - Time after variat. SCF: 2.5 - Time prior to 1st pass: 2.5 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./ch3f_trans_cosmo_dat.movecs + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 Grid_pts file = ./ch3f_trans_cosmo_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 69 Max. recs in file = ********* + Max. records in memory = 24 Max. recs in file = 515876 - Grid integrated density: 17.999997565746 - Requested integration accuracy: 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 169.38 169376202 - Stack Space remaining (MW): 283.64 283637348 + Heap Space remaining (MW): 25.92 25917084 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -139.7045924189 -1.77D+02 1.78D-02 5.05D-01 3.1 - Grid integrated density: 17.999997640455 - Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 2 -139.6932236397 1.14D-02 1.02D-02 6.68D-01 3.5 - d= 0,ls=0.0,diis 3 -139.7494357254 -5.62D-02 1.59D-03 3.42D-02 4.0 - d= 0,ls=0.0,diis 4 -139.7513769995 -1.94D-03 6.05D-04 1.59D-03 4.5 - d= 0,ls=0.0,diis 5 -139.7515473795 -1.70D-04 1.23D-04 7.02D-05 5.0 + d= 0,ls=0.0,diis 1 -139.7045928135 -1.77D+02 1.78D-02 5.05D-01 0.6 + d= 0,ls=0.0,diis 2 -139.6932240703 1.14D-02 1.02D-02 6.68D-01 0.7 + d= 0,ls=0.0,diis 3 -139.7494357153 -5.62D-02 1.59D-03 3.42D-02 0.9 + d= 0,ls=0.0,diis 4 -139.7513770011 -1.94D-03 6.05D-04 1.59D-03 1.1 + d= 0,ls=0.0,diis 5 -139.7515473795 -1.70D-04 1.23D-04 7.02D-05 1.3 Resetting Diis - d= 0,ls=0.0,diis 6 -139.7515542172 -6.84D-06 5.14D-06 8.51D-08 5.5 - d= 0,ls=0.0,diis 7 -139.7515542265 -9.24D-09 3.96D-07 1.74D-10 5.9 + d= 0,ls=0.0,diis 6 -139.7515542172 -6.84D-06 5.14D-06 8.51D-08 1.5 + d= 0,ls=0.0,diis 7 -139.7515542264 -9.24D-09 3.96D-07 1.74D-10 1.7 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 169.38 169375842 - Stack Space remaining (MW): 283.64 283637348 + Heap Space remaining (MW): 25.92 25916724 + Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -139.7565959294 -5.04D-03 2.68D-03 2.05D-03 6.5 - d= 0,ls=0.0,diis 2 -139.7571550090 -5.59D-04 5.03D-04 1.62D-03 6.9 - d= 0,ls=0.0,diis 3 -139.7572609623 -1.06D-04 1.57D-04 2.38D-04 7.5 - d= 0,ls=0.0,diis 4 -139.7572753087 -1.43D-05 4.60D-05 4.98D-06 8.0 - d= 0,ls=0.0,diis 5 -139.7572757253 -4.17D-07 1.58D-05 1.67D-06 8.5 - d= 0,ls=0.0,diis 6 -139.7572759216 -1.96D-07 6.93D-07 1.24D-09 9.0 - d= 0,ls=0.0,diis 7 -139.7572759218 -1.66D-10 4.96D-08 5.04D-12 9.5 + d= 0,ls=0.0,diis 1 -139.7565955953 -5.04D-03 2.68D-03 2.05D-03 1.9 + d= 0,ls=0.0,diis 2 -139.7571545929 -5.59D-04 5.03D-04 1.62D-03 2.1 + d= 0,ls=0.0,diis 3 -139.7572605342 -1.06D-04 1.56D-04 2.38D-04 2.3 + d= 0,ls=0.0,diis 4 -139.7572748786 -1.43D-05 4.60D-05 4.97D-06 2.5 + d= 0,ls=0.0,diis 5 -139.7572752951 -4.17D-07 1.58D-05 1.67D-06 2.7 + d= 0,ls=0.0,diis 6 -139.7572754914 -1.96D-07 6.93D-07 1.24D-09 2.9 + d= 0,ls=0.0,diis 7 -139.7572754916 -1.67D-10 4.96D-08 5.04D-12 3.1 - Total DFT energy = -139.757275921805 - One electron energy = -266.795165564372 - Coulomb energy = 106.566272292248 - Exchange-Corr. energy = -17.043383454459 + Total DFT energy = -139.757275491582 + One electron energy = -266.795150021599 + Coulomb energy = 106.566264315186 + Exchange-Corr. energy = -17.043382970183 Nuclear repulsion energy = 37.417402594906 - COSMO energy = 0.097598209872 + COSMO energy = 0.097590590107 - Numeric. integr. density = 18.000000076708 + Numeric. integr. density = 18.000000076626 - Total iterative time = 7.0s + Total iterative time = 3.0s COSMO solvation results ----------------------- - gas phase energy = -139.751554226478 - sol phase energy = -139.757275921805 - (electrostatic) solvation energy = 0.005721695328 ( 3.59 kcal/mol) - + gas phase energy = -139.751554226427 + sol phase energy = -139.757275491582 + (electrostatic) solvation energy = 0.005721265156 ( 3.59 kcal/mol) + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-2.464865D+01 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.547666 2 F s 15 0.471991 2 F s - + Vector 2 Occ=2.000000D+00 E=-1.023419D+01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.562836 1 C s 2 0.464022 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.197581D+00 + + Vector 3 Occ=2.000000D+00 E=-1.197580D+00 MO Center= 1.0D+00, 3.0D+00, 6.2D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.575399 2 F s 23 0.461267 2 F s - 15 -0.194599 2 F s 6 0.139422 1 C s + 15 -0.194598 2 F s 6 0.139423 1 C s 14 -0.120328 2 F s 22 -0.079938 2 F pz 9 0.065770 1 C pz 2 -0.052891 1 C s - 26 -0.050586 2 F pz 5 0.046534 1 C pz - - Vector 4 Occ=2.000000D+00 E=-7.014048D-01 + 26 -0.050587 2 F pz 5 0.046534 1 C pz + + Vector 4 Occ=2.000000D+00 E=-7.014053D-01 MO Center= 1.0D+00, 3.0D+00, 5.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.466556 1 C s 10 0.310669 1 C s - 23 -0.221185 2 F s 19 -0.191486 2 F s - 2 -0.166925 1 C s 22 -0.129167 2 F pz - 1 -0.104746 1 C s 18 -0.091249 2 F pz + 23 -0.221184 2 F s 19 -0.191487 2 F s + 2 -0.166925 1 C s 22 -0.129166 2 F pz + 1 -0.104746 1 C s 18 -0.091248 2 F pz 30 0.090863 4 H s 33 0.090863 5 H s - - Vector 5 Occ=2.000000D+00 E=-4.860609D-01 + + Vector 5 Occ=2.000000D+00 E=-4.860605D-01 MO Center= 9.9D-01, 3.0D+00, 5.9D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.355216 2 F pz 26 0.327974 2 F pz + 22 0.355216 2 F pz 26 0.327973 2 F pz 18 0.248958 2 F pz 9 -0.244002 1 C pz - 5 -0.155821 1 C pz 10 0.130300 1 C s - 23 0.116947 2 F s 19 0.110442 2 F s - 13 -0.060782 1 C pz 30 0.058466 4 H s - - Vector 6 Occ=2.000000D+00 E=-4.851368D-01 + 5 -0.155821 1 C pz 10 0.130297 1 C s + 23 0.116949 2 F s 19 0.110444 2 F s + 13 -0.060783 1 C pz 30 0.058467 4 H s + + Vector 6 Occ=2.000000D+00 E=-4.851369D-01 MO Center= 1.1D+00, 3.0D+00, 5.5D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.274220 2 F px 7 0.265890 1 C px - 24 0.246246 2 F px 16 0.193093 2 F px + 20 0.274217 2 F px 7 0.265891 1 C px + 24 0.246243 2 F px 16 0.193092 2 F px 11 0.172357 1 C px 3 0.168290 1 C px - 28 0.131098 3 H s 27 0.124646 3 H s - 31 -0.062322 4 H s 34 -0.062323 5 H s - - Vector 7 Occ=2.000000D+00 E=-4.851174D-01 + 28 0.131100 3 H s 27 0.124648 3 H s + 31 -0.062322 4 H s 34 -0.062322 5 H s + + Vector 7 Occ=2.000000D+00 E=-4.851175D-01 MO Center= 8.9D-01, 3.0D+00, 5.5D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.274470 2 F py 8 0.266089 1 C py - 25 0.246521 2 F py 17 0.193277 2 F py - 12 0.172362 1 C py 4 0.168426 1 C py - 31 0.111798 4 H s 34 -0.111798 5 H s - 30 0.106100 4 H s 33 -0.106100 5 H s - + 21 0.274468 2 F py 8 0.266090 1 C py + 25 0.246519 2 F py 17 0.193276 2 F py + 12 0.172362 1 C py 4 0.168427 1 C py + 31 0.111799 4 H s 34 -0.111799 5 H s + 30 0.106101 4 H s 33 -0.106100 5 H s + Vector 8 Occ=2.000000D+00 E=-3.450884D-01 MO Center= 1.1D+00, 3.0D+00, 5.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.379492 2 F px 20 0.355241 2 F px - 16 0.256951 2 F px 28 -0.223986 3 H s - 7 -0.205356 1 C px 3 -0.135559 1 C px - 27 -0.129996 3 H s 31 0.111939 4 H s - 34 0.111938 5 H s 29 -0.095867 3 H s - - Vector 9 Occ=2.000000D+00 E=-3.450756D-01 + 24 0.379493 2 F px 20 0.355243 2 F px + 16 0.256952 2 F px 28 -0.223986 3 H s + 7 -0.205354 1 C px 3 -0.135557 1 C px + 27 -0.129995 3 H s 31 0.111939 4 H s + 34 0.111938 5 H s 29 -0.095868 3 H s + + Vector 9 Occ=2.000000D+00 E=-3.450755D-01 MO Center= 8.7D-01, 3.0D+00, 5.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.379413 2 F py 21 0.355209 2 F py - 17 0.256921 2 F py 8 -0.205415 1 C py + 25 0.379414 2 F py 21 0.355211 2 F py + 17 0.256922 2 F py 8 -0.205413 1 C py 31 -0.194058 4 H s 34 0.194059 5 H s - 4 -0.135603 1 C py 30 -0.112591 4 H s - 33 0.112591 5 H s 32 -0.083035 4 H s - - Vector 10 Occ=0.000000D+00 E= 6.108267D-02 + 4 -0.135602 1 C py 30 -0.112590 4 H s + 33 0.112590 5 H s 32 -0.083036 4 H s + + Vector 10 Occ=0.000000D+00 E= 6.108169D-02 MO Center= 1.0D+00, 3.0D+00, 4.6D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.817714 1 C s 29 -0.912574 3 H s - 32 -0.912502 4 H s 35 -0.912502 5 H s - 13 -0.504392 1 C pz 6 0.183342 1 C s - 23 0.142030 2 F s 9 -0.112033 1 C pz - 5 -0.088694 1 C pz 2 -0.083357 1 C s - - Vector 11 Occ=0.000000D+00 E= 1.007993D-01 + 10 1.817724 1 C s 29 -0.912576 3 H s + 32 -0.912504 4 H s 35 -0.912504 5 H s + 13 -0.504381 1 C pz 6 0.183343 1 C s + 23 0.142022 2 F s 9 -0.112031 1 C pz + 5 -0.088693 1 C pz 2 -0.083358 1 C s + + Vector 11 Occ=0.000000D+00 E= 1.007988D-01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.058374 1 C pz 23 -0.826502 2 F s - 10 0.816795 1 C s 26 0.498687 2 F pz - 9 0.274827 1 C pz 22 0.211809 2 F pz - 6 0.194611 1 C s 32 -0.171309 4 H s - 35 -0.171309 5 H s 19 -0.169911 2 F s - - Vector 12 Occ=0.000000D+00 E= 1.198896D-01 + 13 1.058380 1 C pz 23 -0.826503 2 F s + 10 0.816775 1 C s 26 0.498686 2 F pz + 9 0.274826 1 C pz 22 0.211810 2 F pz + 6 0.194610 1 C s 32 -0.171301 4 H s + 35 -0.171301 5 H s 19 -0.169911 2 F s + + Vector 12 Occ=0.000000D+00 E= 1.198885D-01 MO Center= 1.7D+00, 3.0D+00, 4.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.984227 3 H s 11 -1.078202 1 C px - 32 -0.991189 4 H s 35 -0.991188 5 H s + 29 1.984227 3 H s 11 -1.078203 1 C px + 32 -0.991188 4 H s 35 -0.991189 5 H s 7 -0.254555 1 C px 3 -0.176502 1 C px - 24 0.104519 2 F px 28 0.060313 3 H s + 24 0.104520 2 F px 28 0.060313 3 H s 27 0.032287 3 H s 31 -0.030694 4 H s - - Vector 13 Occ=0.000000D+00 E= 1.199030D-01 + + Vector 13 Occ=0.000000D+00 E= 1.199019D-01 MO Center= 2.7D-01, 3.0D+00, 4.5D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -643,118 +640,118 @@ task dft property 4 -0.176490 1 C py 25 0.104835 2 F py 31 0.053453 4 H s 34 -0.053453 5 H s 30 0.027960 4 H s 33 -0.027960 5 H s - - Vector 14 Occ=0.000000D+00 E= 3.127031D-01 + + Vector 14 Occ=0.000000D+00 E= 3.127024D-01 MO Center= 1.2D+00, 3.0D+00, 5.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.586482 1 C py 31 -1.134222 4 H s - 34 1.134222 5 H s 25 -0.269674 2 F py - 32 0.178241 4 H s 35 -0.178241 5 H s + 12 1.586481 1 C py 31 -1.134222 4 H s + 34 1.134222 5 H s 25 -0.269675 2 F py + 32 0.178242 4 H s 35 -0.178242 5 H s 21 -0.103190 2 F py 17 -0.083435 2 F py 30 -0.076607 4 H s 33 0.076607 5 H s - - Vector 15 Occ=0.000000D+00 E= 3.128081D-01 + + Vector 15 Occ=0.000000D+00 E= 3.128075D-01 MO Center= 7.8D-01, 3.0D+00, 5.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.587171 1 C px 28 -1.310295 3 H s - 31 0.654677 4 H s 34 0.654678 5 H s - 24 -0.269727 2 F px 29 0.205037 3 H s - 20 -0.103218 2 F px 32 -0.101840 4 H s - 35 -0.101840 5 H s 27 -0.088588 3 H s - - Vector 16 Occ=0.000000D+00 E= 4.317586D-01 + 11 1.587170 1 C px 28 -1.310295 3 H s + 31 0.654678 4 H s 34 0.654677 5 H s + 24 -0.269728 2 F px 29 0.205038 3 H s + 20 -0.103218 2 F px 32 -0.101841 4 H s + 35 -0.101841 5 H s 27 -0.088588 3 H s + + Vector 16 Occ=0.000000D+00 E= 4.317580D-01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.222318 1 C pz 9 -0.792217 1 C pz - 6 -0.517597 1 C s 28 0.408550 3 H s - 31 0.407654 4 H s 34 0.407654 5 H s - 10 -0.372485 1 C s 23 -0.310907 2 F s - 5 -0.270173 1 C pz 22 -0.235416 2 F pz - - Vector 17 Occ=0.000000D+00 E= 4.830781D-01 + 13 1.222316 1 C pz 9 -0.792215 1 C pz + 6 -0.517597 1 C s 28 0.408558 3 H s + 31 0.407663 4 H s 34 0.407663 5 H s + 10 -0.372506 1 C s 23 -0.310903 2 F s + 5 -0.270172 1 C pz 22 -0.235416 2 F pz + + Vector 17 Occ=0.000000D+00 E= 4.830773D-01 MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.804733 1 C s 28 -1.165242 3 H s - 31 -1.166530 4 H s 34 -1.166530 5 H s - 9 -0.468930 1 C pz 23 -0.439381 2 F s - 29 0.257989 3 H s 32 0.256872 4 H s - 35 0.256872 5 H s 6 0.205997 1 C s - - Vector 18 Occ=0.000000D+00 E= 5.647602D-01 + 10 1.804727 1 C s 28 -1.165239 3 H s + 31 -1.166527 4 H s 34 -1.166527 5 H s + 9 -0.468935 1 C pz 23 -0.439385 2 F s + 29 0.257990 3 H s 32 0.256873 4 H s + 35 0.256873 5 H s 6 0.205995 1 C s + + Vector 18 Occ=0.000000D+00 E= 5.647594D-01 MO Center= 1.3D+00, 3.0D+00, 4.8D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.935848 3 H s 11 1.919329 1 C px - 7 -1.044995 1 C px 32 0.968113 4 H s - 35 0.968115 5 H s 28 0.529528 3 H s - 3 -0.273424 1 C px 31 -0.265515 4 H s + 29 -1.935847 3 H s 11 1.919330 1 C px + 7 -1.044995 1 C px 32 0.968114 4 H s + 35 0.968114 5 H s 28 0.529527 3 H s + 3 -0.273424 1 C px 31 -0.265514 4 H s 34 -0.265515 5 H s 24 -0.131201 2 F px - - Vector 19 Occ=0.000000D+00 E= 5.647784D-01 + + Vector 19 Occ=0.000000D+00 E= 5.647776D-01 MO Center= 7.4D-01, 3.0D+00, 4.8D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.918661 1 C py 32 -1.676685 4 H s + 12 1.918662 1 C py 32 -1.676684 4 H s 35 1.676684 5 H s 8 -1.045075 1 C py - 31 0.459458 4 H s 34 -0.459458 5 H s + 31 0.459458 4 H s 34 -0.459457 5 H s 4 -0.273443 1 C py 25 -0.131145 2 F py 30 0.077369 4 H s 33 -0.077369 5 H s - - Vector 20 Occ=0.000000D+00 E= 7.234194D-01 + + Vector 20 Occ=0.000000D+00 E= 7.234186D-01 MO Center= 1.0D+00, 3.0D+00, 4.7D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.057188 1 C s 6 -2.051134 1 C s + 10 5.057190 1 C s 6 -2.051135 1 C s 29 -0.940578 3 H s 32 -0.941319 4 H s - 35 -0.941319 5 H s 13 -0.580238 1 C pz - 23 -0.492107 2 F s 26 0.459285 2 F pz + 35 -0.941319 5 H s 13 -0.580236 1 C pz + 23 -0.492109 2 F s 26 0.459284 2 F pz 28 -0.445981 3 H s 31 -0.445983 4 H s - - Vector 21 Occ=0.000000D+00 E= 1.005740D+00 + + Vector 21 Occ=0.000000D+00 E= 1.005742D+00 MO Center= 1.0D+00, 3.0D+00, 6.8D+00, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.344428 2 F pz 22 -0.724304 2 F pz - 6 0.604167 1 C s 19 -0.422736 2 F s - 9 0.399807 1 C pz 10 -0.315864 1 C s - 23 0.282185 2 F s 18 -0.216806 2 F pz + 26 1.344429 2 F pz 22 -0.724304 2 F pz + 6 0.604165 1 C s 19 -0.422736 2 F s + 9 0.399807 1 C pz 10 -0.315855 1 C s + 23 0.282184 2 F s 18 -0.216806 2 F pz 13 -0.092689 1 C pz 15 0.075882 2 F s - - Vector 22 Occ=0.000000D+00 E= 1.041230D+00 + + Vector 22 Occ=0.000000D+00 E= 1.041231D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.338571 2 F py 21 -0.784729 2 F py - 12 -0.757749 1 C py 31 0.296937 4 H s + 25 1.338571 2 F py 21 -0.784728 2 F py + 12 -0.757748 1 C py 31 0.296936 4 H s 34 -0.296936 5 H s 17 -0.260529 2 F py - 32 0.120483 4 H s 35 -0.120482 5 H s + 32 0.120482 4 H s 35 -0.120482 5 H s 8 -0.060714 1 C py - - Vector 23 Occ=0.000000D+00 E= 1.041251D+00 + + Vector 23 Occ=0.000000D+00 E= 1.041252D+00 MO Center= 9.6D-01, 3.0D+00, 6.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.338634 2 F px 20 -0.784730 2 F px - 11 -0.758131 1 C px 28 0.342820 3 H s - 16 -0.260525 2 F px 31 -0.171639 4 H s - 34 -0.171640 5 H s 29 0.139248 3 H s - 32 -0.069750 4 H s 35 -0.069751 5 H s - + 11 -0.758129 1 C px 28 0.342820 3 H s + 16 -0.260525 2 F px 31 -0.171640 4 H s + 34 -0.171639 5 H s 29 0.139247 3 H s + 32 -0.069751 4 H s 35 -0.069751 5 H s + Vector 24 Occ=0.000000D+00 E= 1.693453D+00 MO Center= 1.0D+00, 3.0D+00, 6.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -3.003305 2 F s 10 2.737450 1 C s + 23 -3.003304 2 F s 10 2.737448 1 C s 19 1.780070 2 F s 26 1.352657 2 F pz 9 0.658053 1 C pz 13 0.484211 1 C pz - 28 -0.464379 3 H s 31 -0.464733 4 H s - 34 -0.464733 5 H s 22 -0.291186 2 F pz - - Vector 25 Occ=0.000000D+00 E= 2.188915D+00 + 28 -0.464379 3 H s 31 -0.464732 4 H s + 34 -0.464732 5 H s 22 -0.291186 2 F pz + + Vector 25 Occ=0.000000D+00 E= 2.188914D+00 MO Center= 1.0D+00, 3.0D+00, 4.7D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -762,59 +759,59 @@ task dft property 34 1.462060 5 H s 10 -1.301306 1 C s 27 -0.867154 3 H s 30 -0.867984 4 H s 33 -0.867984 5 H s 23 0.466855 2 F s - 9 0.386457 1 C pz 5 -0.329080 1 C pz - - Vector 26 Occ=0.000000D+00 E= 2.205885D+00 + 9 0.386456 1 C pz 5 -0.329080 1 C pz + + Vector 26 Occ=0.000000D+00 E= 2.205884D+00 MO Center= 1.5D+00, 3.0D+00, 4.6D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.772131 3 H s 27 -1.158101 3 H s - 29 -0.977069 3 H s 31 -0.885127 4 H s - 34 -0.885127 5 H s 7 -0.703172 1 C px - 30 0.578404 4 H s 33 0.578403 5 H s - 3 0.494624 1 C px 32 0.488198 4 H s - - Vector 27 Occ=0.000000D+00 E= 2.205898D+00 + 29 -0.977069 3 H s 31 -0.885134 4 H s + 34 -0.885120 5 H s 7 -0.703172 1 C px + 30 0.578408 4 H s 33 0.578399 5 H s + 3 0.494623 1 C px 32 0.488202 4 H s + + Vector 27 Occ=0.000000D+00 E= 2.205897D+00 MO Center= 4.8D-01, 3.0D+00, 4.6D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.534286 4 H s 34 -1.534286 5 H s - 30 -1.002678 4 H s 33 1.002678 5 H s - 32 -0.846119 4 H s 35 0.846119 5 H s + 31 1.534282 4 H s 34 -1.534290 5 H s + 30 -1.002675 4 H s 33 1.002681 5 H s + 32 -0.846117 4 H s 35 0.846121 5 H s 8 -0.702818 1 C py 4 0.494408 1 C py 12 0.115219 1 C py 25 0.053690 2 F py - + Vector 28 Occ=0.000000D+00 E= 2.778984D+00 MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.664111 1 C pz 5 -1.306829 1 C pz 10 1.068058 1 C s 13 -0.710250 1 C pz - 28 -0.426607 3 H s 31 -0.426690 4 H s - 34 -0.426690 5 H s 26 0.295208 2 F pz + 28 -0.426607 3 H s 31 -0.426689 4 H s + 34 -0.426689 5 H s 26 0.295208 2 F pz 27 0.285327 3 H s 30 0.285401 4 H s - - Vector 29 Occ=0.000000D+00 E= 2.839981D+00 + + Vector 29 Occ=0.000000D+00 E= 2.839980D+00 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.598799 1 C py 4 -1.258823 1 C py + 8 1.598800 1 C py 4 -1.258823 1 C py 12 -1.100500 1 C py 30 -0.532155 4 H s 33 0.532155 5 H s 31 0.417514 4 H s - 34 -0.417514 5 H s 32 0.365187 4 H s - 35 -0.365186 5 H s 25 0.046693 2 F py - - Vector 30 Occ=0.000000D+00 E= 2.840091D+00 + 34 -0.417514 5 H s 32 0.365186 4 H s + 35 -0.365187 5 H s 25 0.046693 2 F py + + Vector 30 Occ=0.000000D+00 E= 2.840090D+00 MO Center= 9.9D-01, 3.0D+00, 5.0D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.598604 1 C px 3 -1.258742 1 C px 11 -1.100585 1 C px 27 -0.614626 3 H s 28 0.482439 3 H s 29 0.421415 3 H s - 30 0.307392 4 H s 33 0.307393 5 H s - 31 -0.241257 4 H s 34 -0.241258 5 H s - - Vector 31 Occ=0.000000D+00 E= 6.083967D+00 + 30 0.307393 4 H s 33 0.307392 5 H s + 31 -0.241258 4 H s 34 -0.241257 5 H s + + Vector 31 Occ=0.000000D+00 E= 6.083968D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -823,7 +820,7 @@ task dft property 31 -0.078591 4 H s 34 0.078592 5 H s 8 -0.071229 1 C py 32 -0.064276 4 H s 35 0.064276 5 H s 4 0.050624 1 C py - + Vector 32 Occ=0.000000D+00 E= 6.083979D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -833,17 +830,17 @@ task dft property 28 -0.090718 3 H s 29 -0.074205 3 H s 7 -0.071232 1 C px 3 0.050625 1 C px 31 0.045466 4 H s 34 0.045465 5 H s - - Vector 33 Occ=0.000000D+00 E= 6.098766D+00 + + Vector 33 Occ=0.000000D+00 E= 6.098767D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.446190 2 F pz 18 -1.256683 2 F pz - 26 -0.715049 2 F pz 23 0.341312 2 F s + 26 -0.715050 2 F pz 23 0.341312 2 F s 10 -0.319372 1 C s 13 -0.179034 1 C pz 19 -0.158131 2 F s 9 0.085666 1 C pz 5 -0.075731 1 C pz 29 0.029677 3 H s - + Vector 34 Occ=0.000000D+00 E= 2.331008D+01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -853,7 +850,7 @@ task dft property 29 0.100366 3 H s 32 0.100416 4 H s 35 0.100416 5 H s 13 0.047399 1 C pz 26 0.028720 2 F pz - + Vector 35 Occ=0.000000D+00 E= 6.671984D+01 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -863,7 +860,7 @@ task dft property 10 0.167168 1 C s 26 0.072401 2 F pz 13 0.048851 1 C pz 28 -0.033137 3 H s 31 -0.033151 4 H s 34 -0.033151 5 H s - + center of mass -------------- @@ -871,52 +868,52 @@ task dft property moments of inertia (a.u.) ------------------ - 70.045742832072 0.000000000000 0.000000000000 - 0.000000000000 70.049255463773 0.000000000000 - 0.000000000000 0.000000000000 11.406609230869 - + 70.045742832072 -0.000000000000 -0.000000000000 + -0.000000000000 70.049255463773 -0.000000000000 + -0.000000000000 -0.000000000000 11.406609230869 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 - + 1 1 0 0 -0.000057 -17.007562 -17.007562 34.015068 1 0 1 0 0.000000 -51.022602 -51.022602 102.045203 - 1 0 0 1 -0.989266 -96.300906 -96.300906 191.612546 - - 2 2 0 0 -8.698217 -39.319070 -39.319070 69.939923 + 1 0 0 1 -0.989256 -96.300901 -96.300901 191.612546 + + 2 2 0 0 -8.698223 -39.319073 -39.319073 69.939923 2 1 1 0 -0.000321 -96.418897 -96.418897 192.837473 - 2 1 0 1 -1.870550 -181.982879 -181.982879 362.095208 - 2 0 2 0 -8.698093 -296.433896 -296.433896 584.169699 - 2 0 1 1 -5.608324 -545.946974 -545.946974 1086.285624 - 2 0 0 2 -30.323883 -1053.541204 -1053.541204 2076.758525 - + 2 1 0 1 -1.870531 -181.982869 -181.982869 362.095208 + 2 0 2 0 -8.698099 -296.433899 -296.433899 584.169699 + 2 0 1 1 -5.608266 -545.946945 -545.946945 1086.285624 + 2 0 0 2 -30.323673 -1053.541099 -1053.541099 2076.758525 + ----------------------------------------- Chemical Shielding Tensors (GIAO, in ppm) ----------------------------------------- - max2e 81 - mem2 114403 + fock_xc: ctype 2 + fock_xc: ctype 4 NWChem CPHF Module ------------------ - - - + + + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 + solvname_short: unkn + solvname_long: unknown + dielec: 78.0000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 + dielectric constant -eps- = 78.00 + screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian solvent accessible surface @@ -957,8 +954,6 @@ task dft property ...... end of -cosmo- initialization ...... - max2e 81 - mem2 114403 scftype = RHF nclosed = 9 nopen = 0 @@ -969,7 +964,8 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 1.9902751438238414E-007 + fock_xcd3d: ctype 1 + SCF residual: 1.9901471702303653E-007 Iterative solution of linear equations @@ -978,72 +974,74 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 14.1 + Start time 6.6 iter nsub residual time ---- ------ -------- --------- - 1 3 8.10D-01 15.4 - 2 6 2.63D-02 16.7 - 3 9 6.95D-04 18.0 - 4 12 6.40D-05 19.3 + fock_xc: ctype 2 + 1 3 8.10D-01 7.5 + fock_xc: ctype 2 + 2 6 2.63D-02 8.3 + fock_xc: ctype 2 + 3 9 6.95D-04 9.2 + fock_xc: ctype 2 + 4 12 6.40D-05 10.1 Wrote CPHF data to ./ch3f_trans_cosmo_dat.shieldcphf - max2e 81 - mem2 114403 Calc. par tensor-> nonrel Atom: 1 C Diamagnetic 243.2752 -0.0000 -0.0052 -0.0000 243.2847 0.0000 - -0.0052 0.0000 258.4061 + -0.0052 0.0000 258.4060 Paramagnetic - -160.8002 -0.0009 -0.0697 - -0.0009 -160.8087 0.0007 + -160.7998 -0.0009 -0.0697 + -0.0009 -160.8084 0.0007 -0.0697 0.0007 -68.7734 Total Shielding Tensor - 82.4751 -0.0009 -0.0749 - -0.0009 82.4760 0.0007 - -0.0749 0.0007 189.6328 + 82.4754 -0.0009 -0.0749 + -0.0009 82.4763 0.0007 + -0.0749 0.0007 189.6326 - isotropic = 118.1946 - anisotropy = 107.1573 + isotropic = 118.1948 + anisotropy = 107.1569 Principal Components and Axis System 1 2 3 - 189.6328 82.4766 82.4745 + 189.6327 82.4769 82.4748 - 1 -0.0007 -0.5121 0.8589 - 2 0.0000 0.8589 0.5121 + 1 -0.0007 -0.5120 0.8590 + 2 0.0000 0.8590 0.5120 3 1.0000 -0.0004 0.0006 Atom: 2 F Diamagnetic - 466.2167 0.0000 0.0057 - 0.0000 466.2155 0.0000 + 466.2166 0.0000 0.0057 + 0.0000 466.2154 0.0000 0.0057 0.0000 493.9763 Paramagnetic - 29.6058 0.0052 -0.0871 - 0.0052 29.5374 0.0001 - -0.0871 0.0001 -75.8762 + 29.6051 0.0052 -0.0871 + 0.0052 29.5366 0.0001 + -0.0871 0.0001 -75.8769 Total Shielding Tensor - 495.8225 0.0052 -0.0815 - 0.0052 495.7529 0.0001 - -0.0815 0.0001 418.1001 + 495.8216 0.0052 -0.0815 + 0.0052 495.7520 0.0001 + -0.0815 0.0001 418.0994 - isotropic = 469.8918 - anisotropy = 38.8967 + isotropic = 469.8910 + anisotropy = 38.8966 Principal Components and Axis System 1 2 3 - 495.8230 495.7525 418.1000 + 495.8221 495.7516 418.0993 1 0.9973 -0.0734 0.0010 2 0.0734 0.9973 -0.0000 @@ -1054,17 +1052,17 @@ Iterative solution of linear equations Atom: 3 H Diamagnetic 35.4669 -0.0000 -6.1013 - -0.0000 22.8916 -0.0000 - -6.1013 -0.0000 28.6956 + -0.0000 22.8916 0.0000 + -6.1013 0.0000 28.6956 Paramagnetic - -7.2682 -0.0000 3.3321 + -7.2682 -0.0000 3.3320 -0.0000 2.3619 0.0000 - 3.3321 0.0000 2.8252 + 3.3320 0.0000 2.8252 Total Shielding Tensor 28.1987 -0.0000 -2.7693 - -0.0000 25.2535 0.0000 + -0.0000 25.2536 0.0000 -2.7693 0.0000 31.5207 isotropic = 28.3243 @@ -1072,7 +1070,7 @@ Iterative solution of linear equations Principal Components and Axis System 1 2 3 - 33.0889 26.6305 25.2535 + 33.0889 26.6305 25.2536 1 -0.4928 0.8702 0.0000 2 0.0000 -0.0000 1.0000 @@ -1096,7 +1094,7 @@ Iterative solution of linear equations -1.2727 27.4656 -2.3961 1.3835 -2.3961 31.5232 - isotropic = 28.3274 + isotropic = 28.3275 anisotropy = 7.1424 Principal Components and Axis System @@ -1121,8 +1119,8 @@ Iterative solution of linear equations -1.6674 -2.8884 2.8192 Total Shielding Tensor - 25.9934 1.2727 1.3835 - 1.2727 27.4655 2.3961 + 25.9935 1.2727 1.3835 + 1.2727 27.4656 2.3961 1.3835 2.3961 31.5233 isotropic = 28.3274 @@ -1130,53 +1128,47 @@ Iterative solution of linear equations Principal Components and Axis System 1 2 3 - 33.0890 26.6339 25.2593 + 33.0890 26.6340 25.2593 1 0.2462 0.4345 0.8664 - 2 0.4265 0.7541 -0.4994 + 2 0.4266 0.7541 -0.4994 3 0.8703 -0.4925 -0.0003 - Task times cpu: 16.1s wall: 17.3s - - + Task times cpu: 10.4s wall: 10.4s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 67, address 0xdd8c638: - type of elements: double precision - number of elements: 113411168 - address of client space: 0xdd8c6c0 - index for client space: 8048249 - total number of bytes: 907289488 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 30 53 - current total bytes 907289488 0 - maximum total bytes 914094680 22511624 - maximum total K-bytes 914095 22512 - maximum total M-bytes 915 23 - - + current number of blocks 0 0 + maximum number of blocks 29 53 + current total bytes 0 0 + maximum total bytes 2381144 22511656 + maximum total K-bytes 2382 22512 + maximum total M-bytes 3 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, @@ -1202,15 +1194,15 @@ 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, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, @@ -1225,4 +1217,4 @@ 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: 16.8s wall: 19.6s + Total times cpu: 10.4s wall: 10.4s diff --git a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw index 93ce66ffc4..81c3ca77f2 100644 --- a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw +++ b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw @@ -18,10 +18,13 @@ basis end cosmo -end - -scf print forces cosmo_energies end +scf + direct + tol2e 1d-8 + print forces +end + task scf gradient diff --git a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out index 386c52f979..3898d6fe43 100644 --- a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out +++ b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out @@ -1,5 +1,4 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw @@ -24,10 +23,12 @@ basis end cosmo + print forces cosmo_energies end scf - print forces cosmo_energies + tol2e 1d-8 + print forces end task scf gradient @@ -38,7 +39,7 @@ task scf gradient - Northwest Computational Chemistry Package (NWChem) 7.0.1 + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- @@ -46,7 +47,7 @@ task scf gradient Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2020 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -71,17 +72,17 @@ task scf gradient Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Thu Jan 20 09:41:48 2022 + hostname = durian + program = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem + date = Wed Aug 9 16:53:42 2023 - compiled = Thu_Jan_20_09:41:26_2022 - source = /Users/edo/nwchem/nwchem-myfork - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3041-g46a87fae1d - ga revision = 5.8.1 - use scalapack = F - input = /Users/edo/nwchem/nwchem/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw + compiled = Wed_Aug_09_16:37:47_2023 + source = /data/edo/nwchem/nwchemgit/ + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb + ga revision = 5.8.0 + use scalapack = T + input = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.nw prefix = cosmo_h2cco2mg_dat. data base = ./cosmo_h2cco2mg_dat.db status = startup @@ -93,10 +94,10 @@ task scf gradient Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 26214394 doubles = 200.0 Mbytes + stack = 26214399 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -389,12 +390,12 @@ task scf gradient h 6-31g* 2 2 2s + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water + solvname_short: unkn + solvname_long: unknown dielec: 78.4000 - dielecinf: 1.7769 --------------- -cosmo- solvent @@ -504,160 +505,172 @@ task scf gradient Convergence threshold : 1.000E-04 Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 + Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- COSMO gas phase - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -426.0737974325 1.44D+00 3.56D-01 0.9 - 2 -426.1819974337 3.49D-01 8.43D-02 1.9 - 3 -426.1936996955 2.40D-02 8.05D-03 3.2 - 4 -426.1938243367 4.66D-04 1.24D-04 5.5 - 5 -426.1938243804 7.29D-06 2.44D-06 7.8 - COSMO solvation phase - Alternative 1 - -atmefc- energy = -0.387052278247 - -elcefc- energy = 0.159846170228 - -efcefc- energy = 0.113603054010 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.113603054010 - -allefc- energy = -0.227206108019 -0.227206108019 - -ecos - energy = -0.273449224237 - Alternative 2 - -atmefc- energy = -0.387052278247 - -elcefc- energy = 0.159846170228 - -allefc- energy = -0.227206108019 - -solnrg- energy = -0.113603054010 - -ecos - energy = -0.273449224237 + Integral file = ./cosmo_h2cco2mg_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 97 Max. records in file = 145102 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.075D+05 #integrals = 2.990D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -426.3074274344 3.29D-01 1.20D-01 8.3 + 1 -426.0737989477 1.44D+00 3.56D-01 1.3 + 2 -426.1819999203 3.49D-01 8.43D-02 1.4 + 3 -426.1937023221 2.40D-02 8.05D-03 1.5 + 4 -426.1938269521 4.66D-04 1.25D-04 1.7 + 5 -426.1938269957 7.29D-06 2.44D-06 1.8 + COSMO solvation phase Alternative 1 - -atmefc- energy = -0.522787666088 - -elcefc- energy = 0.238762771133 - -efcefc- energy = 0.142012447477 + -atmefc- energy = -0.387051776156 + -elcefc- energy = 0.159845501452 + -efcefc- energy = 0.113603137352 -lambda- energy = -0.000000000000 - -solnrg- energy = -0.142012447477 - -allefc- energy = -0.284024894955 -0.284024894955 - -ecos - energy = -0.380775218611 + -solnrg- energy = -0.113603137352 + -allefc- energy = -0.227206274704 -0.227206274704 + -ecos - energy = -0.273448638804 Alternative 2 - -atmefc- energy = -0.522787666088 - -elcefc- energy = 0.238762771133 - -allefc- energy = -0.284024894955 - -solnrg- energy = -0.142012447477 - -ecos - energy = -0.380775218611 + -atmefc- energy = -0.387051776156 + -elcefc- energy = 0.159845501452 + -allefc- energy = -0.227206274704 + -solnrg- energy = -0.113603137352 + -ecos - energy = -0.273448638804 + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -426.3074301331 3.29D-01 1.20D-01 2.0 Alternative 1 - -atmefc- energy = -0.567819215743 - -elcefc- energy = 0.264641882639 - -efcefc- energy = 0.151588666552 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.151588666552 - -allefc- energy = -0.303177333103 -0.303177333103 - -ecos - energy = -0.416230549191 + -atmefc- energy = -0.522787364706 + -elcefc- energy = 0.238762109650 + -efcefc- energy = 0.142012627528 + -lambda- energy = -0.000000000000 + -solnrg- energy = -0.142012627528 + -allefc- energy = -0.284025255056 -0.284025255056 + -ecos - energy = -0.380774737178 Alternative 2 - -atmefc- energy = -0.567819215743 - -elcefc- energy = 0.264641882639 - -allefc- energy = -0.303177333103 - -solnrg- energy = -0.151588666552 - -ecos - energy = -0.416230549191 - 2 -426.3264925739 1.48D-01 3.07D-02 9.5 + -atmefc- energy = -0.522787364706 + -elcefc- energy = 0.238762109650 + -allefc- energy = -0.284025255056 + -solnrg- energy = -0.142012627528 + -ecos - energy = -0.380774737178 Alternative 1 - -atmefc- energy = -0.617229665997 - -elcefc- energy = 0.308524638676 - -efcefc- energy = 0.154352513661 + -atmefc- energy = -0.567818985955 + -elcefc- energy = 0.264641216518 + -efcefc- energy = 0.151588884719 -lambda- energy = 0.000000000000 - -solnrg- energy = -0.154352513661 - -allefc- energy = -0.308705027321 -0.308705027321 - -ecos - energy = -0.462877152336 + -solnrg- energy = -0.151588884719 + -allefc- energy = -0.303177769437 -0.303177769437 + -ecos - energy = -0.416230101237 Alternative 2 - -atmefc- energy = -0.617229665997 - -elcefc- energy = 0.308524638676 - -allefc- energy = -0.308705027321 - -solnrg- energy = -0.154352513661 - -ecos - energy = -0.462877152336 - 3 -426.3284271139 1.01D-02 6.21D-03 11.3 + -atmefc- energy = -0.567818985955 + -elcefc- energy = 0.264641216518 + -allefc- energy = -0.303177769437 + -solnrg- energy = -0.151588884719 + -ecos - energy = -0.416230101237 + 2 -426.3264952665 1.48D-01 3.07D-02 2.2 Alternative 1 - -atmefc- energy = -0.629154303971 - -elcefc- energy = 0.319174735801 - -efcefc- energy = 0.154989784085 + -atmefc- energy = -0.617229803559 + -elcefc- energy = 0.308524239881 + -efcefc- energy = 0.154352781839 -lambda- energy = 0.000000000000 - -solnrg- energy = -0.154989784085 - -allefc- energy = -0.309979568171 -0.309979568171 - -ecos - energy = -0.474164519886 + -solnrg- energy = -0.154352781839 + -allefc- energy = -0.308705563678 -0.308705563678 + -ecos - energy = -0.462877021720 Alternative 2 - -atmefc- energy = -0.629154303971 - -elcefc- energy = 0.319174735801 - -allefc- energy = -0.309979568171 - -solnrg- energy = -0.154989784085 - -ecos - energy = -0.474164519886 - 4 -426.3284522616 2.50D-03 1.44D-03 14.2 + -atmefc- energy = -0.617229803559 + -elcefc- energy = 0.308524239881 + -allefc- energy = -0.308705563678 + -solnrg- energy = -0.154352781839 + -ecos - energy = -0.462877021720 + 3 -426.3284298177 1.01D-02 6.21D-03 2.5 Alternative 1 - -atmefc- energy = -0.632108564416 - -elcefc- energy = 0.321784191212 - -efcefc- energy = 0.155162186602 + -atmefc- energy = -0.629154303561 + -elcefc- energy = 0.319174228911 + -efcefc- energy = 0.154990037325 -lambda- energy = 0.000000000000 - -solnrg- energy = -0.155162186602 - -allefc- energy = -0.310324373204 -0.310324373204 - -ecos - energy = -0.476946377814 + -solnrg- energy = -0.154990037325 + -allefc- energy = -0.309980074650 -0.309980074650 + -ecos - energy = -0.474164266236 Alternative 2 - -atmefc- energy = -0.632108564416 - -elcefc- energy = 0.321784191212 - -allefc- energy = -0.310324373204 - -solnrg- energy = -0.155162186602 - -ecos - energy = -0.476946377814 - 5 -426.3284536748 6.38D-04 3.60D-04 17.4 + -atmefc- energy = -0.629154303561 + -elcefc- energy = 0.319174228911 + -allefc- energy = -0.309980074650 + -solnrg- energy = -0.154990037325 + -ecos - energy = -0.474164266236 + 4 -426.3284549660 2.50D-03 1.44D-03 2.8 Alternative 1 - -atmefc- energy = -0.632849341373 - -elcefc- energy = 0.322434416274 - -efcefc- energy = 0.155207462549 + -atmefc- energy = -0.632108550077 + -elcefc- energy = 0.321783673831 + -efcefc- energy = 0.155162438123 -lambda- energy = 0.000000000000 - -solnrg- energy = -0.155207462549 - -allefc- energy = -0.310414925099 -0.310414925099 - -ecos - energy = -0.477641878824 + -solnrg- energy = -0.155162438123 + -allefc- energy = -0.310324876246 -0.310324876246 + -ecos - energy = -0.476946111954 Alternative 2 - -atmefc- energy = -0.632849341373 - -elcefc- energy = 0.322434416274 - -allefc- energy = -0.310414925099 - -solnrg- energy = -0.155207462549 - -ecos - energy = -0.477641878824 - 6 -426.3284537653 1.62D-04 9.20D-05 20.7 + -atmefc- energy = -0.632108550077 + -elcefc- energy = 0.321783673831 + -allefc- energy = -0.310324876246 + -solnrg- energy = -0.155162438123 + -ecos - energy = -0.476946111954 + 5 -426.3284563792 6.38D-04 3.60D-04 3.1 Alternative 1 - -atmefc- energy = -0.633034801253 - -elcefc- energy = 0.322596881260 - -efcefc- energy = 0.155218959997 + -atmefc- energy = -0.632849325698 + -elcefc- energy = 0.322433897957 + -efcefc- energy = 0.155207713871 -lambda- energy = 0.000000000000 - -solnrg- energy = -0.155218959997 - -allefc- energy = -0.310437919993 -0.310437919993 - -ecos - energy = -0.477815841257 + -solnrg- energy = -0.155207713871 + -allefc- energy = -0.310415427741 -0.310415427741 + -ecos - energy = -0.477641611827 Alternative 2 - -atmefc- energy = -0.633034801253 - -elcefc- energy = 0.322596881260 - -allefc- energy = -0.310437919993 - -solnrg- energy = -0.155218959997 - -ecos - energy = -0.477815841257 - 7 -426.3284537711 4.17D-05 2.55D-05 22.7 + -atmefc- energy = -0.632849325698 + -elcefc- energy = 0.322433897957 + -allefc- energy = -0.310415427741 + -solnrg- energy = -0.155207713871 + -ecos - energy = -0.477641611827 + 6 -426.3284564697 1.62D-04 9.20D-05 3.4 + Alternative 1 + -atmefc- energy = -0.633034785697 + -elcefc- energy = 0.322596363136 + -efcefc- energy = 0.155219211281 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.155219211281 + -allefc- energy = -0.310438422561 -0.310438422561 + -ecos - energy = -0.477815574417 + Alternative 2 + -atmefc- energy = -0.633034785697 + -elcefc- energy = 0.322596363136 + -allefc- energy = -0.310438422561 + -solnrg- energy = -0.155219211281 + -ecos - energy = -0.477815574417 + 7 -426.3284564756 4.17D-05 2.55D-05 3.6 COSMO solvation results ----------------------- - gas phase energy = -426.1938243804 - sol phase energy = -426.3284537711 - (electrostatic) solvation energy = 0.1346293908 ( 84.48 kcal/mol) + gas phase energy = -426.1938269957 + sol phase energy = -426.3284564756 + (electrostatic) solvation energy = 0.1346294798 ( 84.48 kcal/mol) Final RHF results ------------------ - Total SCF energy = -426.328453771148 - One-electron energy = -969.113622922758 - Two-electron energy = 353.462530373767 + Total SCF energy = -426.328456475565 + One-electron energy = -969.113622688058 + Two-electron energy = 353.462527167810 Nuclear repulsion energy = 189.800454619100 - COSMO energy = -0.477815841257 + COSMO energy = -0.477815574417 - Time for solution = 22.2s + Time for solution = 3.2s Final eigenvalues @@ -700,15 +713,15 @@ task scf gradient ------------------------------------- Vector 10 Occ=2.000000D+00 E=-1.350241D+00 - MO Center= -1.5D-16, 1.4D-13, 4.1D-02, r^2= 1.2D+00 + MO Center= 1.2D-16, 2.9D-13, 4.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.317591 2 O s 40 0.317591 3 O s - 21 0.286039 2 O s 36 0.286039 3 O s - 51 0.214430 4 C s + 25 0.317583 2 O s 40 0.317583 3 O s + 21 0.286041 2 O s 36 0.286041 3 O s + 51 0.214429 4 C s Vector 11 Occ=2.000000D+00 E=-1.234381D+00 - MO Center= -1.3D-16, -1.3D-13, -2.4D-02, r^2= 1.5D+00 + MO Center= 1.1D-16, -2.9D-13, -2.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.402586 2 O s 40 -0.402586 3 O s @@ -716,75 +729,75 @@ task scf gradient 53 -0.178474 4 C py 20 -0.156578 2 O s 35 0.156578 3 O s - Vector 12 Occ=2.000000D+00 E=-9.589723D-01 - MO Center= -1.4D-16, -1.0D-13, 1.4D+00, r^2= 1.3D+00 + Vector 12 Occ=2.000000D+00 E=-9.589724D-01 + MO Center= -7.1D-17, 5.5D-15, 1.4D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.326324 5 C s 66 0.316034 5 C s - 54 0.230589 4 C pz 51 0.213740 4 C s + 70 0.326336 5 C s 66 0.316035 5 C s + 54 0.230589 4 C pz 51 0.213741 4 C s 65 -0.175813 5 C s - Vector 13 Occ=2.000000D+00 E=-6.987698D-01 - MO Center= 3.8D-17, 1.1D-14, 8.0D-01, r^2= 3.0D+00 + Vector 13 Occ=2.000000D+00 E=-6.987696D-01 + MO Center= -1.4D-16, 1.2D-13, 8.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 -0.259277 4 C s 25 0.238482 2 O s - 40 0.238482 3 O s 23 -0.207481 2 O py - 38 0.207481 3 O py 55 -0.197213 4 C s - 69 0.197384 5 C pz + 51 -0.259277 4 C s 25 0.238485 2 O s + 40 0.238485 3 O s 23 -0.207481 2 O py + 38 0.207481 3 O py 55 -0.197223 4 C s + 69 0.197385 5 C pz - Vector 14 Occ=2.000000D+00 E=-6.105004D-01 - MO Center= 1.0D-16, -9.3D-12, 9.3D-01, r^2= 2.6D+00 + Vector 14 Occ=2.000000D+00 E=-6.105008D-01 + MO Center= 8.7D-17, 2.5D-12, 9.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.303992 4 C pz 69 -0.282472 5 C pz + 54 0.303990 4 C pz 69 -0.282472 5 C pz 23 -0.256622 2 O py 38 0.256622 3 O py 27 -0.181817 2 O py 42 0.181817 3 O py - Vector 15 Occ=2.000000D+00 E=-6.091097D-01 - MO Center= 5.7D-16, 8.9D-12, 6.6D-01, r^2= 2.7D+00 + Vector 15 Occ=2.000000D+00 E=-6.091094D-01 + MO Center= 3.3D-16, -2.3D-12, 6.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.289285 4 C py 24 -0.259862 2 O pz 39 0.259862 3 O pz 68 0.247024 5 C py - 28 -0.181398 2 O pz 43 0.181398 3 O pz + 28 -0.181397 2 O pz 43 0.181397 3 O pz - Vector 16 Occ=2.000000D+00 E=-5.586169D-01 - MO Center= -1.9D-16, -7.4D-14, 1.7D-01, r^2= 1.8D+00 + Vector 16 Occ=2.000000D+00 E=-5.586167D-01 + MO Center= 2.4D-16, 3.1D-13, 1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.335721 2 O px 37 0.335721 3 O px 52 0.275301 4 C px 26 0.244736 2 O px 41 0.244736 3 O px - Vector 17 Occ=2.000000D+00 E=-5.051859D-01 - MO Center= 2.2D-16, 1.2D-13, 1.4D+00, r^2= 2.8D+00 + Vector 17 Occ=2.000000D+00 E=-5.051858D-01 + MO Center= -1.1D-16, -9.5D-14, 1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.339788 5 C py 80 -0.205024 6 H s 82 0.205024 7 H s 53 -0.193932 4 C py - 81 -0.186406 6 H s 83 0.186406 7 H s + 81 -0.186410 6 H s 83 0.186410 7 H s 24 0.170551 2 O pz 39 -0.170551 3 O pz 23 0.168429 2 O py 38 0.168429 3 O py - Vector 18 Occ=2.000000D+00 E=-4.658814D-01 - MO Center= 1.8D-16, 1.2D-12, 2.3D-01, r^2= 2.3D+00 + Vector 18 Occ=2.000000D+00 E=-4.658817D-01 + MO Center= -6.5D-17, -7.4D-14, 2.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.365619 2 O pz 39 0.365619 3 O pz - 28 0.287913 2 O pz 43 0.287913 3 O pz - 69 0.235567 5 C pz 54 -0.228603 4 C pz - 6 -0.189356 1 Mg s + 28 0.287918 2 O pz 43 0.287918 3 O pz + 69 0.235569 5 C pz 54 -0.228604 4 C pz + 6 -0.189343 1 Mg s - Vector 19 Occ=2.000000D+00 E=-4.271628D-01 - MO Center= 9.1D-15, 1.1D-13, -1.2D-01, r^2= 1.9D+00 + Vector 19 Occ=2.000000D+00 E=-4.271626D-01 + MO Center= -3.9D-16, -2.4D-13, -1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.436342 2 O px 37 -0.436342 3 O px 26 0.375587 2 O px 41 -0.375587 3 O px - Vector 20 Occ=2.000000D+00 E=-4.260658D-01 - MO Center= -9.1D-15, -8.9D-13, -2.0D-02, r^2= 2.2D+00 + Vector 20 Occ=2.000000D+00 E=-4.260656D-01 + MO Center= -7.8D-16, -1.9D-13, -2.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.370055 2 O py 38 0.370055 3 O py @@ -792,119 +805,119 @@ task scf gradient 24 -0.251247 2 O pz 39 0.251247 3 O pz 28 -0.200502 2 O pz 43 0.200502 3 O pz - Vector 21 Occ=2.000000D+00 E=-2.870438D-01 - MO Center= 2.5D-16, -3.5D-14, 1.3D+00, r^2= 2.1D+00 + Vector 21 Occ=2.000000D+00 E=-2.870435D-01 + MO Center= -3.6D-17, -6.2D-14, 1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.439718 5 C px 67 0.422916 5 C px + 71 0.439719 5 C px 67 0.422915 5 C px 52 0.220786 4 C px 22 -0.208573 2 O px 37 -0.208573 3 O px 26 -0.197058 2 O px 41 -0.197058 3 O px - Vector 22 Occ=0.000000D+00 E= 6.233972D-02 - MO Center= -1.2D-14, -4.3D-14, -2.7D+00, r^2= 5.3D+00 + Vector 22 Occ=0.000000D+00 E= 6.233976D-02 + MO Center= 1.4D-15, -4.6D-14, -2.7D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.154461 1 Mg s 13 -0.429082 1 Mg pz + 10 1.154467 1 Mg s 13 -0.429078 1 Mg pz 2 -0.184166 1 Mg s Vector 23 Occ=0.000000D+00 E= 1.054134D-01 - MO Center= 1.4D-14, -9.4D-16, -1.7D+00, r^2= 9.3D+00 + MO Center= 2.6D-15, 6.0D-15, -1.7D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.133710 1 Mg px 56 -0.155973 4 C px - Vector 24 Occ=0.000000D+00 E= 1.167009D-01 - MO Center= -1.3D-16, 3.1D-14, -1.8D+00, r^2= 9.7D+00 + Vector 24 Occ=0.000000D+00 E= 1.167008D-01 + MO Center= -3.0D-17, -1.0D-13, -1.8D+00, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.221243 1 Mg py 8 -0.216974 1 Mg py + 12 1.221243 1 Mg py 8 -0.216972 1 Mg py - Vector 25 Occ=0.000000D+00 E= 1.386862D-01 - MO Center= 5.8D-16, -6.8D-14, -8.1D-01, r^2= 1.0D+01 + Vector 25 Occ=0.000000D+00 E= 1.386858D-01 + MO Center= -4.9D-15, 1.6D-13, -8.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.378809 1 Mg pz 10 1.114236 1 Mg s - 55 -0.483806 4 C s 6 -0.436514 1 Mg s - 70 -0.319859 5 C s 9 -0.271231 1 Mg pz - 25 -0.226847 2 O s 40 -0.226847 3 O s - 58 0.170342 4 C pz + 13 1.378804 1 Mg pz 10 1.114237 1 Mg s + 55 -0.483765 4 C s 6 -0.436510 1 Mg s + 70 -0.319919 5 C s 9 -0.271206 1 Mg pz + 25 -0.226852 2 O s 40 -0.226852 3 O s + 58 0.170390 4 C pz - Vector 26 Occ=0.000000D+00 E= 2.757001D-01 - MO Center= 5.9D-14, -2.7D-14, -2.4D+00, r^2= 4.9D+00 + Vector 26 Occ=0.000000D+00 E= 2.756984D-01 + MO Center= 4.2D-14, 1.7D-13, -2.4D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -1.492207 1 Mg s 6 1.448818 1 Mg s - 9 -0.671526 1 Mg pz 13 0.368870 1 Mg pz - 14 0.202042 1 Mg dxx 58 -0.192845 4 C pz + 10 -1.492205 1 Mg s 6 1.448835 1 Mg s + 9 -0.671511 1 Mg pz 13 0.368869 1 Mg pz + 14 0.202036 1 Mg dxx 58 -0.192849 4 C pz - Vector 27 Occ=0.000000D+00 E= 2.764933D-01 - MO Center= -6.4D-14, -1.8D-14, 9.9D-01, r^2= 2.4D+00 + Vector 27 Occ=0.000000D+00 E= 2.764934D-01 + MO Center= -4.0D-14, 6.9D-15, 9.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.840963 4 C px 71 -0.701310 5 C px + 56 0.840963 4 C px 71 -0.701311 5 C px 52 0.488357 4 C px 26 -0.301553 2 O px 41 -0.301553 3 O px 67 -0.241120 5 C px - 7 -0.193687 1 Mg px 22 -0.189407 2 O px - 37 -0.189407 3 O px 11 0.158129 1 Mg px + 7 -0.193686 1 Mg px 22 -0.189407 2 O px + 37 -0.189407 3 O px 11 0.158128 1 Mg px - Vector 28 Occ=0.000000D+00 E= 3.220643D-01 - MO Center= -1.0D-15, 1.4D-11, 2.5D+00, r^2= 3.8D+00 + Vector 28 Occ=0.000000D+00 E= 3.220626D-01 + MO Center= 3.7D-16, 5.4D-12, 2.5D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 2.079954 5 C s 81 -1.570286 6 H s - 83 -1.570286 7 H s 73 0.870767 5 C pz - 13 0.223400 1 Mg pz 69 0.209850 5 C pz - 55 0.163691 4 C s + 70 2.079618 5 C s 81 -1.570298 6 H s + 83 -1.570298 7 H s 73 0.870961 5 C pz + 13 0.223406 1 Mg pz 69 0.209850 5 C pz + 55 0.163832 4 C s - Vector 29 Occ=0.000000D+00 E= 3.343800D-01 - MO Center= 5.9D-16, -1.3D-11, 2.0D+00, r^2= 5.2D+00 + Vector 29 Occ=0.000000D+00 E= 3.343748D-01 + MO Center= 7.7D-16, -5.1D-12, 2.0D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 81 1.693497 6 H s 83 -1.693497 7 H s - 72 1.652390 5 C py 8 0.504829 1 Mg py - 12 -0.292562 1 Mg py 57 -0.293481 4 C py - 68 0.284261 5 C py 53 0.167818 4 C py + 81 1.693563 6 H s 83 -1.693563 7 H s + 72 1.652488 5 C py 8 0.504774 1 Mg py + 12 -0.292532 1 Mg py 57 -0.293579 4 C py + 68 0.284260 5 C py 53 0.167811 4 C py Vector 30 Occ=0.000000D+00 E= 3.578544D-01 - MO Center= -3.3D-15, 5.1D-15, -1.6D+00, r^2= 4.3D+00 + MO Center= -7.6D-16, 6.7D-15, -1.6D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.408427 1 Mg px 11 -0.823107 1 Mg px - 3 -0.271530 1 Mg px 16 -0.190727 1 Mg dxz + 3 -0.271530 1 Mg px 16 -0.190728 1 Mg dxz - Vector 31 Occ=0.000000D+00 E= 3.997472D-01 - MO Center= -1.1D-15, -2.6D-13, -1.4D+00, r^2= 6.2D+00 + Vector 31 Occ=0.000000D+00 E= 3.997462D-01 + MO Center= -7.2D-18, -1.1D-13, -1.4D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.274654 1 Mg py 72 -0.791122 5 C py - 12 -0.762097 1 Mg py 81 -0.763758 6 H s - 83 0.763758 7 H s 18 -0.639364 1 Mg dyz - 57 0.423167 4 C py 25 0.261096 2 O s - 40 -0.261096 3 O s 4 -0.224590 1 Mg py + 8 1.274674 1 Mg py 72 -0.791093 5 C py + 12 -0.762110 1 Mg py 81 -0.763714 6 H s + 83 0.763714 7 H s 18 -0.639359 1 Mg dyz + 57 0.423196 4 C py 25 0.261124 2 O s + 40 -0.261124 3 O s 4 -0.224593 1 Mg py - Vector 32 Occ=0.000000D+00 E= 4.629756D-01 - MO Center= 2.8D-15, -3.6D-14, -1.4D+00, r^2= 4.4D+00 + Vector 32 Occ=0.000000D+00 E= 4.629772D-01 + MO Center= 2.4D-15, 4.2D-14, -1.4D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.014798 1 Mg pz 55 0.976321 4 C s - 14 0.731249 1 Mg dxx 13 -0.710779 1 Mg pz - 70 -0.707507 5 C s 6 0.655840 1 Mg s - 10 -0.598227 1 Mg s 19 -0.427345 1 Mg dzz - 73 0.368067 5 C pz 25 -0.193783 2 O s + 9 1.014758 1 Mg pz 55 0.975854 4 C s + 14 0.731267 1 Mg dxx 13 -0.710778 1 Mg pz + 70 -0.707149 5 C s 6 0.655806 1 Mg s + 10 -0.598209 1 Mg s 19 -0.427379 1 Mg dzz + 73 0.367766 5 C pz 25 -0.193727 2 O s - Vector 33 Occ=0.000000D+00 E= 4.951408D-01 - MO Center= 1.2D-16, 2.8D-14, 1.6D+00, r^2= 4.0D+00 + Vector 33 Occ=0.000000D+00 E= 4.951404D-01 + MO Center= 5.8D-16, 3.6D-13, 1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 4.271442 4 C s 70 -2.939273 5 C s - 73 2.650406 5 C pz 58 1.693555 4 C pz - 25 -0.579827 2 O s 40 -0.579827 3 O s - 27 -0.297658 2 O py 42 0.297658 3 O py - 17 0.290060 1 Mg dyy 28 -0.270921 2 O pz + 55 4.271542 4 C s 70 -2.939530 5 C s + 73 2.650557 5 C pz 58 1.693779 4 C pz + 25 -0.579731 2 O s 40 -0.579731 3 O s + 27 -0.297611 2 O py 42 0.297611 3 O py + 17 0.290016 1 Mg dyy 28 -0.270920 2 O pz - Vector 34 Occ=0.000000D+00 E= 5.280144D-01 - MO Center= -1.9D-15, -5.9D-15, -1.6D+00, r^2= 2.8D+00 + Vector 34 Occ=0.000000D+00 E= 5.280143D-01 + MO Center= -1.9D-15, -1.1D-14, -1.6D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.839351 1 Mg dxy 26 0.183257 2 O px @@ -941,16 +954,19 @@ task scf gradient - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 42.000000 - 1 1 0 0 -0.000000 0.000000 0.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -5.369580 0.000000 0.000000 + 1 0 0 1 -5.369584 0.000000 0.000000 - 2 2 0 0 -22.490880 0.000000 0.000000 + 2 2 0 0 -22.490884 0.000000 0.000000 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 0.000000 0.000000 - 2 0 2 0 -29.379935 0.000000 77.702320 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -29.379941 0.000000 77.702320 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.213930 0.000000 243.895748 + 2 0 0 2 -8.213902 0.000000 243.895748 + + + Parallel integral file used 69 records with 0 large values NWChem Gradients Module ----------------------- @@ -969,67 +985,67 @@ nuclear repulsion gradient 0.000000 -1.659115 -1.746625 weighted density gradient - -0.000000 -0.000000 0.010582 - 0.000000 0.237792 0.129579 - -0.000000 -0.237792 0.129579 - -0.000000 -0.000000 0.076962 - -0.000000 0.000000 -0.181176 - 0.000000 0.163417 -0.082763 - 0.000000 -0.163417 -0.082763 + 0.000000 0.000000 0.010565 + -0.000000 0.237796 0.129581 + 0.000000 -0.237796 0.129581 + 0.000000 0.000000 0.076931 + -0.000000 0.000000 -0.181131 + -0.000000 0.163415 -0.082764 + 0.000000 -0.163415 -0.082764 kinetic energy gradient - 0.000000 0.000000 -34.520096 - -0.000000 -32.467587 -1.628486 - 0.000000 32.467587 -1.628486 - 0.000000 0.000000 5.818025 - 0.000000 -0.000000 23.772781 - -0.000000 -4.767362 4.093131 - 0.000000 4.767362 4.093131 + -0.000000 -0.000000 -34.520251 + 0.000000 -32.467553 -1.628475 + -0.000000 32.467553 -1.628475 + 0.000000 0.000000 5.818673 + 0.000000 -0.000000 23.772241 + 0.000000 -4.767336 4.093143 + -0.000000 4.767336 4.093143 2-electron gradient - -0.000000 -0.000000 15.740578 - 0.000000 16.430580 1.129523 - -0.000000 -16.430580 1.129523 - -0.000000 -0.000000 0.107507 - -0.000000 0.000000 -13.558933 - 0.000000 2.961326 -2.274099 - -0.000000 -2.961326 -2.274099 + 0.000000 0.000000 15.740758 + -0.000000 16.430539 1.129497 + 0.000000 -16.430539 1.129497 + -0.000000 -0.000000 0.106889 + -0.000000 0.000000 -13.558432 + -0.000000 2.961297 -2.274104 + 0.000000 -2.961297 -2.274104 nuclear-cosmo charge gradient - 0.000000 -0.000000 -0.532309 - -0.000000 0.244363 0.302046 - -0.000000 -0.244363 0.302046 + -0.000000 -0.000000 -0.532310 + 0.000000 0.244363 0.302046 + 0.000000 -0.244363 0.302046 -0.000000 -0.000000 0.126623 - 0.000000 -0.000000 -0.194275 - 0.000000 0.002616 -0.002065 - -0.000000 -0.002616 -0.002065 + 0.000000 0.000000 -0.194275 + -0.000000 0.002616 -0.002066 + -0.000000 -0.002616 -0.002066 electron-cosmo charge gradient - -0.000000 0.000000 0.609793 - 0.000000 -0.238461 -0.350054 - 0.000000 0.238461 -0.350054 - 0.000000 0.000000 -0.134863 - -0.000000 -0.000000 0.204101 - -0.000000 -0.018270 0.010539 - 0.000000 0.018270 0.010539 + 0.000000 0.000000 0.609793 + -0.000000 -0.238460 -0.350054 + -0.000000 0.238460 -0.350054 + 0.000000 0.000000 -0.134861 + -0.000000 -0.000000 0.204097 + 0.000000 -0.018270 0.010539 + -0.000000 0.018270 0.010539 cosmo charge-cosmo charge gradient - -0.000000 0.000000 -0.017904 - 0.000000 -0.002268 0.008788 - 0.000000 0.002268 0.008788 + 0.000000 0.000000 -0.017904 + -0.000000 -0.002268 0.008788 + -0.000000 0.002268 0.008788 -0.000000 -0.000000 0.001724 0.000000 -0.000000 -0.001408 - 0.000000 -0.000008 0.000006 - -0.000000 0.000008 0.000006 + -0.000000 -0.000008 0.000006 + 0.000000 0.000008 0.000006 total RHF gradient - 0.000000 -0.000000 0.056890 - -0.000000 -0.008798 -0.034458 - -0.000000 0.008798 -0.034458 - 0.000000 0.000000 0.032891 - 0.000000 0.000000 -0.017111 - 0.000000 0.000835 -0.001877 - -0.000000 -0.000835 -0.001877 + -0.000000 -0.000000 0.056898 + -0.000000 -0.008801 -0.034470 + 0.000000 0.008801 -0.034470 + -0.000000 -0.000000 0.032893 + -0.000000 -0.000000 -0.017109 + 0.000000 0.000830 -0.001871 + 0.000000 -0.000830 -0.001871 @@ -1037,23 +1053,23 @@ total RHF gradient atom coordinates gradient x y z x y z - 1 mg 0.000000 0.000000 -2.966741 0.000000 -0.000000 0.056890 - 2 o 0.000000 -2.114790 -0.224240 -0.000000 -0.008798 -0.034458 - 3 o 0.000000 2.114790 -0.224240 -0.000000 0.008798 -0.034458 - 4 c 0.000000 0.000000 1.218908 0.000000 0.000000 0.032891 - 5 c 0.000000 0.000000 3.729953 0.000000 0.000000 -0.017111 - 6 h 0.000000 -1.752848 4.747782 0.000000 0.000835 -0.001877 - 7 h 0.000000 1.752848 4.747782 -0.000000 -0.000835 -0.001877 + 1 mg 0.000000 0.000000 -2.966741 -0.000000 -0.000000 0.056898 + 2 o 0.000000 -2.114790 -0.224240 -0.000000 -0.008801 -0.034470 + 3 o 0.000000 2.114790 -0.224240 0.000000 0.008801 -0.034470 + 4 c 0.000000 0.000000 1.218908 -0.000000 -0.000000 0.032893 + 5 c 0.000000 0.000000 3.729953 -0.000000 -0.000000 -0.017109 + 6 h 0.000000 -1.752848 4.747782 0.000000 0.000830 -0.001871 + 7 h 0.000000 1.752848 4.747782 0.000000 -0.000830 -0.001871 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.03 | 2.36 | + | CPU | 0.05 | 3.37 | ---------------------------------------- - | WALL | 0.03 | 2.36 | + | WALL | 0.05 | 3.37 | ---------------------------------------- - Task times cpu: 25.1s wall: 25.1s + Task times cpu: 7.1s wall: 7.1s NWChem Input Module @@ -1065,17 +1081,6 @@ total RHF gradient No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 844 844 8.06e+04 4512 7856 0 0 2135 -number of processes/call 8.16e+13 7.95e+14 3.51e+14 0.00e+00 0.00e+00 -bytes total: 4.47e+07 2.17e+07 7.89e+06 0.00e+00 0.00e+00 1.71e+04 -bytes remote: 4.73e+06 5.52e+05 7.17e+05 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 595768 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1084,11 +1089,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 20 31 + maximum number of blocks 21 31 current total bytes 0 0 - maximum total bytes 80136 32932328 - maximum total K-bytes 81 32933 - maximum total M-bytes 1 33 + maximum total bytes 50891408 32932312 + maximum total K-bytes 50892 32933 + maximum total M-bytes 51 33 CITATION @@ -1124,24 +1129,24 @@ MA usage statistics: AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 25.2s wall: 25.2s + Total times cpu: 7.2s wall: 7.2s diff --git a/QA/tests/cosmo_h2o/cosmo_h2o.out b/QA/tests/cosmo_h2o/cosmo_h2o.out index 65cf6137b3..6e9377d0ff 100644 --- a/QA/tests/cosmo_h2o/cosmo_h2o.out +++ b/QA/tests/cosmo_h2o/cosmo_h2o.out @@ -1,5 +1,5 @@ - argument 1 = /home/edo/nwchem/nwchem.oct/QA/tests/cosmo_h2o/cosmo_h2o.nw - + argument 1 = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2o/cosmo_h2o.nw + ============================== echo of input deck ============================== @@ -32,26 +32,26 @@ task scf energy - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + 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 -------------- @@ -68,20 +68,20 @@ task scf energy --------------- hostname = durian - program = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem - date = Fri Oct 14 09:23:33 2022 + program = /data/edo/nwchem/nwchemgit//bin/LINUX64/nwchem + date = Wed Aug 9 15:56:58 2023 - compiled = Fri_Oct_14_09:23:25_2022 - source = /home/edo/nwchem/nwchem.oct - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-2075-g1766b18b9d - ga revision = 5.8.1 + compiled = Wed_Aug_09_15:56:44_2023 + source = /data/edo/nwchem/nwchemgit/ + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-607-gcbfe8f42cb + ga revision = 5.8.0 use scalapack = T - input = /home/edo/nwchem/nwchem.oct/QA/tests/cosmo_h2o/cosmo_h2o.nw + input = /data/edo/nwchem/nwchemgit//QA/tests/cosmo_h2o/cosmo_h2o.nw prefix = cosmo_h2o_dat. data base = ./cosmo_h2o_dat.db status = startup - nproc = 1 + nproc = 3 time left = -1s @@ -89,27 +89,27 @@ task scf energy Memory information ------------------ - heap = 283637706 doubles = 2164.0 Mbytes - stack = 283637709 doubles = 2164.0 Mbytes - global = 162078691 doubles = 1236.6 Mbytes (distinct from heap & stack) - total = 729354106 doubles = 5564.5 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + h2o --- @@ -120,47 +120,27 @@ task scf energy ------ auto-z ------ - nzvar 3 - ndim 9 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 - 1 2 3 4 5 6 - 1 2.0000 -1.0167 0.0000 0.0000 0.0000 0.0000 - 2 -0.2687 -1.0167 0.0000 0.0000 0.0000 0.0000 - 3 -1.0167 5.0550 0.0000 0.0000 0.0000 0.0000 - 4 -0.2687 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 -1.0167 0.0000 0.0000 0.0000 0.0000 0.0000 - no constraints, skipping 0.000000000000000 - nzvar 3 - ndim 9 - 1 2 3 4 5 6 - 1 2.0000 -1.0167 0.0000 0.0000 0.0000 0.0000 - 2 -0.2687 -1.0167 0.0000 0.0000 0.0000 0.0000 - 3 -1.0167 5.0550 0.0000 0.0000 0.0000 0.0000 - 4 -0.2687 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 -1.0167 0.0000 0.0000 0.0000 0.0000 0.0000 - no constraints, skipping 0.000000000000000 - - Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 o 8.0000 0.00000000 0.00000000 -0.04860203 2 h 1.0000 0.75456554 0.00000000 0.52430107 3 h 1.0000 -0.75456554 0.00000000 0.52430107 - + Atomic Mass ----------- - + o 15.994910 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.2874668371 @@ -169,21 +149,21 @@ task scf energy X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 1.2468145009 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.94741 2 Stretch 1 3 0.94741 3 Bend 2 1 3 105.58490 - - + + XYZ format geometry ------------------- 3 @@ -191,7 +171,7 @@ task scf energy o 0.00000000 0.00000000 -0.04860203 h 0.75456554 0.00000000 0.52430107 h -0.75456554 0.00000000 0.52430107 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -229,21 +209,21 @@ task scf energy 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -251,11 +231,11 @@ task scf energy 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 - + 3 P 1.10000000E+00 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -266,19 +246,19 @@ task scf energy h 6-31g** 3 5 2s1p - + in cosmo_initialize ... + solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 + solvname_short: unkn + solvname_long: unknown + dielec: 78.0000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 + dielectric constant -eps- = 78.00 + screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian solvent accessible surface @@ -315,11 +295,11 @@ task scf energy NWChem SCF Module ----------------- - - + + h2o - - + + ao basis = "ao basis" functions = 25 @@ -342,17 +322,15 @@ task scf energy h 6-31g** 3 5 2s1p - max2e 1296 - mem2 54080 - Forming initial guess at 2.1s + Forming initial guess at 0.1s + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.75081731 - + Non-variational initial energy ------------------------------ @@ -361,9 +339,9 @@ task scf energy 2-e energy = 36.655964 HOMO = -0.474852 LUMO = 0.117559 - - Starting SCF solution at 2.2s + + Starting SCF solution at 0.1s @@ -377,42 +355,54 @@ task scf energy COSMO gas phase + #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./cosmo_h2o_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 96736 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9892268445 8.38D-01 3.47D-01 0.8 - 2 -76.0214334272 1.75D-01 9.15D-02 1.0 - 3 -76.0235574624 1.41D-02 7.51D-03 1.2 - 4 -76.0235721772 1.96D-04 7.59D-05 1.4 - 5 -76.0235721797 7.16D-06 3.64D-06 1.6 + 1 -75.9892268445 8.38D-01 3.47D-01 0.3 + 2 -76.0214334273 1.75D-01 9.15D-02 0.3 + 3 -76.0235574625 1.41D-02 7.51D-03 0.3 + 4 -76.0235721772 1.96D-04 7.59D-05 0.4 + 5 -76.0235721798 7.16D-06 3.64D-06 0.4 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0400465994 1.54D-01 6.86D-02 1.6 - 2 -76.0426135645 2.90D-02 1.60D-02 1.8 - 3 -76.0427427664 5.05D-03 2.49D-03 2.1 - 4 -76.0427453653 7.90D-04 3.91D-04 2.4 - 5 -76.0427454269 1.23D-04 6.13D-05 2.7 - 6 -76.0427454284 1.94D-05 9.38D-06 2.9 + 1 -76.0400455079 1.54D-01 6.86D-02 0.4 + 2 -76.0426121158 2.90D-02 1.60D-02 0.4 + 3 -76.0427412902 5.05D-03 2.49D-03 0.4 + 4 -76.0427438882 7.90D-04 3.91D-04 0.5 + 5 -76.0427439498 1.23D-04 6.13D-05 0.5 + 6 -76.0427439513 1.94D-05 9.38D-06 0.5 COSMO solvation results ----------------------- - gas phase energy = -76.0235721797 - sol phase energy = -76.0427454284 - (electrostatic) solvation energy = 0.0191732487 ( 12.03 kcal/mol) + gas phase energy = -76.0235721798 + sol phase energy = -76.0427439513 + (electrostatic) solvation energy = 0.0191717715 ( 12.03 kcal/mol) Final RHF results ------------------ - Total SCF energy = -76.042745428434 - One-electron energy = -123.585519625103 - Two-electron energy = 38.056111968950 + Total SCF energy = -76.042743951305 + One-electron energy = -123.585495564009 + Two-electron energy = 38.056104668153 Nuclear repulsion energy = 9.287466837077 - COSMO energy = 0.199195390642 + COSMO energy = 0.199180107474 - Time for solution = 2.2s + Time for solution = 0.4s Final eigenvalues @@ -434,122 +424,122 @@ task scf energy 13 1.4120 14 1.7968 15 1.8125 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.352713D+00 - MO Center= -8.2D-16, 2.0D-17, 1.1D-01, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-1.352712D+00 + MO Center= 1.9D-16, -3.8D-17, 1.1D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.472002 1 O s 6 0.433840 1 O s + 2 0.472002 1 O s 6 0.433839 1 O s 1 -0.212229 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.158332D-01 - MO Center= -3.0D-16, 2.3D-17, 1.5D-01, r^2= 7.4D-01 + + Vector 3 Occ=2.000000D+00 E=-7.158327D-01 + MO Center= 9.5D-16, -5.1D-18, 1.5D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.511141 1 O px 7 0.295741 1 O px + 3 0.511141 1 O px 7 0.295739 1 O px 16 0.234072 2 H s 21 -0.234072 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.880384D-01 - MO Center= -3.4D-16, 7.4D-18, -1.2D-01, r^2= 6.7D-01 + + Vector 4 Occ=2.000000D+00 E=-5.880368D-01 + MO Center= -6.9D-16, -2.7D-17, -1.2D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.560786 1 O pz 9 0.411264 1 O pz - 6 -0.310059 1 O s - - Vector 5 Occ=2.000000D+00 E=-5.141592D-01 - MO Center= -4.4D-17, -8.2D-17, -2.9D-02, r^2= 6.1D-01 + 5 0.560786 1 O pz 9 0.411263 1 O pz + 6 -0.310061 1 O s + + Vector 5 Occ=2.000000D+00 E=-5.141579D-01 + MO Center= -6.8D-17, 1.0D-16, -2.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.630959 1 O py 8 0.510022 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.368405D-01 - MO Center= 5.9D-14, 1.4D-17, 7.1D-01, r^2= 2.6D+00 + 4 0.630959 1 O py 8 0.510021 1 O py + + Vector 6 Occ=0.000000D+00 E= 2.368388D-01 + MO Center= 9.2D-14, 2.3D-17, 7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.392002 1 O s 17 -1.045533 2 H s - 22 -1.045533 3 H s 9 0.500024 1 O pz - 5 0.187091 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.321017D-01 - MO Center= -4.5D-14, -1.5D-20, 6.9D-01, r^2= 2.8D+00 + 6 1.392007 1 O s 17 -1.045534 2 H s + 22 -1.045534 3 H s 9 0.500025 1 O pz + 5 0.187093 1 O pz + + Vector 7 Occ=0.000000D+00 E= 3.320998D-01 + MO Center= -7.9D-14, -4.0D-19, 6.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.422440 2 H s 22 -1.422440 3 H s - 7 -0.847991 1 O px 3 -0.324946 1 O px - + 17 1.422441 2 H s 22 -1.422441 3 H s + 7 -0.847992 1 O px 3 -0.324946 1 O px + Vector 8 Occ=0.000000D+00 E= 1.011688D+00 - MO Center= -1.7D-15, 2.6D-17, 1.9D-01, r^2= 1.5D+00 + MO Center= 2.0D-14, -1.6D-17, 1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.774140 2 H s 21 -0.774140 3 H s - 17 -0.551931 2 H s 22 0.551931 3 H s - 7 -0.472768 1 O px 12 0.473756 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.074478D+00 - MO Center= 7.2D-15, 4.6D-16, -3.3D-01, r^2= 1.2D+00 + 17 -0.551934 2 H s 22 0.551934 3 H s + 7 -0.472761 1 O px 12 0.473756 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.074480D+00 + MO Center= 1.4D-14, -4.4D-16, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.922917 1 O s 5 0.783538 1 O pz - 9 -0.772611 1 O pz 2 -0.471655 1 O s - 10 -0.418745 1 O dxx 15 -0.274146 1 O dzz - 16 -0.234416 2 H s 21 -0.234416 3 H s - 17 0.181118 2 H s 22 0.181118 3 H s - + 6 0.922866 1 O s 5 0.783534 1 O pz + 9 -0.772601 1 O pz 2 -0.471628 1 O s + 10 -0.418743 1 O dxx 15 -0.274139 1 O dzz + 16 -0.234437 2 H s 21 -0.234437 3 H s + 17 0.181140 2 H s 22 0.181140 3 H s + Vector 10 Occ=0.000000D+00 E= 1.122583D+00 - MO Center= 2.1D-14, -2.3D-16, 3.1D-01, r^2= 1.6D+00 + MO Center= -2.0D-14, 1.6D-16, 3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.347485 1 O s 2 -0.770193 1 O s - 16 0.698779 2 H s 21 0.698779 3 H s - 17 -0.612168 2 H s 22 -0.612168 3 H s - 9 -0.409667 1 O pz 13 -0.376831 1 O dyy - 15 -0.205572 1 O dzz - - Vector 11 Occ=0.000000D+00 E= 1.147036D+00 - MO Center= 2.5D-16, 7.8D-16, -5.4D-02, r^2= 1.1D+00 + 6 1.347513 1 O s 2 -0.770208 1 O s + 16 0.698772 2 H s 21 0.698772 3 H s + 17 -0.612161 2 H s 22 -0.612161 3 H s + 9 -0.409692 1 O pz 13 -0.376834 1 O dyy + 15 -0.205581 1 O dzz + + Vector 11 Occ=0.000000D+00 E= 1.147038D+00 + MO Center= 2.5D-16, -8.1D-16, -5.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.042924 1 O py 4 0.966835 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.284829D+00 - MO Center= 2.3D-14, -9.6D-17, 2.8D-02, r^2= 1.6D+00 + + Vector 12 Occ=0.000000D+00 E= 1.284830D+00 + MO Center= 8.4D-15, -1.0D-16, 2.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.778658 1 O px 17 -1.029092 2 H s - 22 1.029092 3 H s 3 -0.877218 1 O px - 12 0.304936 1 O dxz 18 0.178825 2 H px + 7 1.778659 1 O px 17 -1.029088 2 H s + 22 1.029088 3 H s 3 -0.877218 1 O px + 12 0.304934 1 O dxz 18 0.178825 2 H px 23 0.178825 3 H px - + Vector 13 Occ=0.000000D+00 E= 1.411976D+00 - MO Center= -5.9D-14, -1.1D-15, 4.7D-01, r^2= 1.4D+00 + MO Center= -3.4D-14, 1.0D-15, 4.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.569532 1 O s 2 -1.391558 1 O s - 9 1.096136 1 O pz 17 -0.808816 2 H s - 22 -0.808816 3 H s 10 -0.586864 1 O dxx - 5 -0.434937 1 O pz 15 -0.350641 1 O dzz - 16 -0.322450 2 H s 21 -0.322450 3 H s - + 6 3.569534 1 O s 2 -1.391559 1 O s + 9 1.096134 1 O pz 17 -0.808815 2 H s + 22 -0.808815 3 H s 10 -0.586864 1 O dxx + 5 -0.434936 1 O pz 15 -0.350641 1 O dzz + 16 -0.322451 2 H s 21 -0.322451 3 H s + Vector 14 Occ=0.000000D+00 E= 1.796830D+00 - MO Center= -4.7D-17, -1.8D-16, 1.8D-01, r^2= 7.6D-01 + MO Center= 1.3D-15, 1.1D-16, 1.8D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.181045 1 O dxy 19 0.342597 2 H py - 24 -0.342597 3 H py - - Vector 15 Occ=0.000000D+00 E= 1.812538D+00 - MO Center= -8.6D-16, 1.6D-17, 5.3D-02, r^2= 8.1D-01 + 11 1.181043 1 O dxy 19 0.342598 2 H py + 24 -0.342598 3 H py + + Vector 15 Occ=0.000000D+00 E= 1.812540D+00 + MO Center= 5.4D-16, -4.6D-17, 5.3D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.793915 1 O dzz 6 0.788856 1 O s - 9 0.441205 1 O pz 13 0.278397 1 O dyy - 2 -0.272959 1 O s 20 -0.254518 2 H pz - 25 -0.254518 3 H pz 10 0.248902 1 O dxx - 16 -0.217575 2 H s 21 -0.217575 3 H s - + 15 -0.793914 1 O dzz 6 0.788859 1 O s + 9 0.441208 1 O pz 13 0.278397 1 O dyy + 2 -0.272960 1 O s 20 -0.254519 2 H pz + 25 -0.254519 3 H pz 10 0.248901 1 O dxx + 16 -0.217576 2 H s 21 -0.217576 3 H s + center of mass -------------- @@ -560,7 +550,7 @@ task scf energy 2.098117097590 0.000000000000 0.000000000000 0.000000000000 6.196445222521 0.000000000000 0.000000000000 0.000000000000 4.098328124931 - + Mulliken analysis of the total density -------------------------------------- @@ -569,33 +559,36 @@ task scf energy 1 O 8 8.78 2.00 0.88 2.91 0.90 2.06 0.03 2 H 1 0.61 0.47 0.10 0.04 3 H 1 0.61 0.47 0.10 0.04 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 1.018221 0.000000 1.246815 - - 2 2 0 0 -2.857269 0.000000 4.066508 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 1.018208 0.000000 1.246815 + + 2 2 0 0 -2.857282 0.000000 4.066508 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.337293 0.000000 0.000000 + 2 0 2 0 -5.337291 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.146047 0.000000 2.030795 - + 2 0 0 2 -4.146053 0.000000 2.030795 + + + Parallel integral file used 3 records with 0 large values + + + Task times cpu: 0.5s wall: 0.5s + - Task times cpu: 2.3s wall: 2.3s - - NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -609,18 +602,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 20 26 + maximum number of blocks 21 26 current total bytes 0 0 - maximum total bytes 80136 22509640 - maximum total K-bytes 81 22510 - maximum total M-bytes 1 23 - - + maximum total bytes 1589312 22509608 + maximum total K-bytes 1590 22510 + maximum total M-bytes 2 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, @@ -646,15 +639,15 @@ 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, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, @@ -669,4 +662,4 @@ 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: 3.0s wall: 4.4s + Total times cpu: 0.6s wall: 0.6s diff --git a/QA/tests/cosmo_params/cosmo_params.nw b/QA/tests/cosmo_params/cosmo_params.nw index 2f10921276..1c52df077d 100644 --- a/QA/tests/cosmo_params/cosmo_params.nw +++ b/QA/tests/cosmo_params/cosmo_params.nw @@ -13,11 +13,11 @@ basis end cosmo dielec 78.0 - parameters marat.par +# parameters marat.par rsolv 0.50 lineq 0 -# radius 1.40 -# 1.06 -# 1.16 + radius 1.40 + 1.06 + 1.16 end task dft energy diff --git a/src/ddscf/movecs_rotate.F b/src/ddscf/movecs_rotate.F index 7989e1c895..793beeee7f 100644 --- a/src/ddscf/movecs_rotate.F +++ b/src/ddscf/movecs_rotate.F @@ -119,165 +119,7 @@ c if (.not. geom_destroy(oldgeom)) $ call errquit('movecs_rotate: cant destroy oldgeom',0, 0) c -c ---------------------------------------------------------- -c calculate the 3x3 rotation matrix which transforms the old -c geometry into the active geometry. Literature reference: -c S. K. Kearsley, "On the Orthogonal Transformation Used for -c Structural Comparisons", Acta Crystallographica Section A, -c 45, 208-210 (1989). -c ---------------------------------------------------------- -c -c Find the centroid of the old and active geometries -c and translate it to the origin. -c - xmid = 0.0d0 - ymid = 0.0d0 - zmid = 0.0d0 - norm = 0.0d0 - do i = 1, nat - xmid = xmid + dbl_mb(iold+3*(i-1)+0) - ymid = ymid + dbl_mb(iold+3*(i-1)+1) - zmid = zmid + dbl_mb(iold+3*(i-1)+2) - norm = norm + 1.0d0 - end do - xmid = xmid / norm - ymid = ymid / norm - zmid = zmid / norm - do i = 1, nat - dbl_mb(iold+3*(i-1)+0) = dbl_mb(iold+3*(i-1)+0) - xmid - dbl_mb(iold+3*(i-1)+1) = dbl_mb(iold+3*(i-1)+1) - ymid - dbl_mb(iold+3*(i-1)+2) = dbl_mb(iold+3*(i-1)+2) - zmid - end do -c -c Repeat for the first structure. -c This centroid position is saved. -c - xmid = 0.0d0 - ymid = 0.0d0 - zmid = 0.0d0 - norm = 0.0d0 - do i = 1, nat - xmid = xmid + dbl_mb(iact+3*(i-1)+0) - ymid = ymid + dbl_mb(iact+3*(i-1)+1) - zmid = zmid + dbl_mb(iact+3*(i-1)+2) - norm = norm + 1.0d0 - end do - xmid = xmid / norm - ymid = ymid / norm - zmid = zmid / norm - do i = 1, nat - dbl_mb(iact+3*(i-1)+0) = dbl_mb(iact+3*(i-1)+0) - xmid - dbl_mb(iact+3*(i-1)+1) = dbl_mb(iact+3*(i-1)+1) - ymid - dbl_mb(iact+3*(i-1)+2) = dbl_mb(iact+3*(i-1)+2) - zmid - end do -c -c Use the quaternion - based method to achieve the best fit -c superposition of the two sets of coordinates. -c - xxyx = 0.0d0 - xxyy = 0.0d0 - xxyz = 0.0d0 - xyyx = 0.0d0 - xyyy = 0.0d0 - xyyz = 0.0d0 - xzyx = 0.0d0 - xzyy = 0.0d0 - xzyz = 0.0d0 - do i = 1, nat - x1 = dbl_mb(iact+3*(i-1)+0) - y1 = dbl_mb(iact+3*(i-1)+1) - z1 = dbl_mb(iact+3*(i-1)+2) - x2 = dbl_mb(iold+3*(i-1)+0) - y2 = dbl_mb(iold+3*(i-1)+1) - z2 = dbl_mb(iold+3*(i-1)+2) - xxyx = xxyx + x1*x2 - xxyy = xxyy + y1*x2 - xxyz = xxyz + z1*x2 - xyyx = xyyx + x1*y2 - xyyy = xyyy + y1*y2 - xyyz = xyyz + z1*y2 - xzyx = xzyx + x1*z2 - xzyy = xzyy + y1*z2 - xzyz = xzyz + z1*z2 - end do - c(1,1) = xxyx + xyyy + xzyz - c(1,2) = xzyy - xyyz - c(2,2) = xxyx - xyyy - xzyz - c(1,3) = xxyz - xzyx - c(2,3) = xxyy + xyyx - c(3,3) = xyyy - xzyz - xxyx - c(1,4) = xyyx - xxyy - c(2,4) = xzyx + xxyz - c(3,4) = xyyz + xzyy - c(4,4) = xzyz - xxyx - xyyy - c(2,1) = c(1,2) - c(3,1) = c(1,3) - c(3,2) = c(2,3) - c(4,1) = c(1,4) - c(4,2) = c(2,4) - c(4,3) = c(3,4) -c -c diagonalize the quadratic form matrix -c - call dcopy(16,c,1,v,1) - call util_jacobi (4,v,4,d) -c - q(1) = v(1,4) - q(2) = v(2,4) - q(3) = v(3,4) - q(4) = v(4,4) -c -c Assemble the rotation matrix that superimposes the molecules. -c - rot(1,1) = q(1)*q(1) + q(2)*q(2) - q(3)*q(3) - q(4)*q(4) - rot(1,2) = 2.0d0 * (q(2) * q(3) - q(1) * q(4)) - rot(1,3) = 2.0d0 * (q(2) * q(4) + q(1) * q(3)) - rot(2,1) = 2.0d0 * (q(3) * q(2) + q(1) * q(4)) - rot(2,2) = q(1)*q(1) - q(2)*q(2) + q(3)*q(3) - q(4)*q(4) - rot(2,3) = 2.0d0 * (q(3) * q(4) - q(1) * q(2)) - rot(3,1) = 2.0d0 * (q(4) * q(2) - q(1) * q(3)) - rot(3,2) = 2.0d0 * (q(4) * q(3) + q(1) * q(2)) - rot(3,3) = q(1)*q(1) - q(2)*q(2) - q(3)*q(3) + q(4)*q(4) -c - if (oprint_info) then - call util_print_centered(luout,'Rotation matrix',15,.true.) - do i = 1,3 - write(luout,4) rot(1,i), rot(2,i), rot(3,i) - enddo - write(luout,*) - call util_flush(luout) - endif - 4 format(3F12.6) -c -c print out the rotated coordinates for debugging purposes -c - do i = 1, nat - x2 = dbl_mb(iold+3*(i-1)+0) - y2 = dbl_mb(iold+3*(i-1)+1) - z2 = dbl_mb(iold+3*(i-1)+2) - xrott = x2*rot(1,1) + y2*rot(2,1) + z2*rot(3,1) - yrott = x2*rot(1,2) + y2*rot(2,2) + z2*rot(3,2) - zrott = x2*rot(1,3) + y2*rot(2,3) + z2*rot(3,3) - x2 = xrott + xmid - y2 = yrott + ymid - z2 = zrott + zmid - x2 = x2 * cau2ang - y2 = y2 * cau2ang - z2 = z2 * cau2ang - if (ga_nodeid().eq.0) then - write(6,4) x2,y2,z2 - endif - end do -c - call ga_sync() -c -c calculate the determinant of the rotation matrix -c - det = rot(1,1)*(rot(2,2)*rot(3,3)-rot(3,2)*rot(2,3)) - & -rot(1,2)*(rot(2,1)*rot(3,3)-rot(2,3)*rot(3,1)) - & +rot(1,3)*(rot(2,1)*rot(3,2)-rot(2,2)*rot(3,1)) -c - if (ga_nodeid().eq.0) write(6,*)'det(rot) ',det + call geom_findrot(nat,dbl_mb(iold),dbl_mb(iact),rot) c if (.not. ma_pop_stack(lold)) & call errquit('movecs_rotate:cant pop stack',0,0) diff --git a/src/esp/esp_out.F b/src/esp/esp_out.F index 1fe026a805..2577e8d082 100644 --- a/src/esp/esp_out.F +++ b/src/esp/esp_out.F @@ -21,7 +21,7 @@ c integer i,j,k integer fn character*16 Atag - character*80 name,espfilename + character*256 name,espfilename real*8 coord(3) c if(me.eq.0) then diff --git a/src/geom/geom_getsym.F b/src/geom/geom_getsym.F index 1a4438b255..123ccd0dc6 100644 --- a/src/geom/geom_getsym.F +++ b/src/geom/geom_getsym.F @@ -166,3 +166,210 @@ c return end C> @} + subroutine geom_findrot(nat,oldx,newx,rot) + implicit none +#include "global.fh" +#include "util.fh" +#include "util_params.fh" +#include "stdio.fh" + integer nat + double precision oldx(3,*) + double precision newx(3,*) + double precision rot(3,3) ! [out] +c + double precision c(4,4),v(4,4),q(4),d(4) + double precision xmid,ymid,zmid,norm,det + integer i + double precision xxyx, xxyy, xxyz, + * xyyx, xyyy, xyyz, xzyx, xzyy, xzyz + double precision x1,y1,z1,x2,y2,z2 + double precision xrott,yrott,zrott + logical oprint, oprint_info +c + oprint = util_print('mo guess', print_default) + oprint_info = (ga_nodeid() .eq. 0 .and. oprint) +c +c ---------------------------------------------------------- +c calculate the 3x3 rotation matrix which transforms the old +c geometry into the active geometry. Literature reference: +c S. K. Kearsley, "On the Orthogonal Transformation Used for +c Structural Comparisons", Acta Crystallographica Section A, +c 45, 208-210 (1989). +c ---------------------------------------------------------- +c +c Find the centroid of the old and active geometries +c and translate it to the origin. +c + xmid = 0.0d0 + ymid = 0.0d0 + zmid = 0.0d0 + norm = 0.0d0 + do i = 1, nat + xmid = xmid + oldx(1,i) + ymid = ymid + oldx(2,i) + zmid = zmid + oldx(3,i) + norm = norm + 1.0d0 + end do + xmid = xmid / norm + ymid = ymid / norm + zmid = zmid / norm + do i = 1, nat + oldx(1,i) = oldx(1,i) - xmid + oldx(2,i) = oldx(2,i) - ymid + oldx(3,i) = oldx(3,i) - zmid + end do +c +c Repeat for the first structure. +c This centroid position is saved. +c + xmid = 0.0d0 + ymid = 0.0d0 + zmid = 0.0d0 + norm = 0.0d0 + do i = 1, nat + xmid = xmid + newx(1,i) + ymid = ymid + newx(2,i) + zmid = zmid + newx(3,i) + norm = norm + 1.0d0 + end do + xmid = xmid / norm + ymid = ymid / norm + zmid = zmid / norm + do i = 1, nat + newx(1,i) = newx(1,i) - xmid + newx(2,i) = newx(2,i) - ymid + newx(3,i) = newx(3,i) - zmid + end do +c +c Use the quaternion - based method to achieve the best fit +c superposition of the two sets of coordinates. +c + xxyx = 0.0d0 + xxyy = 0.0d0 + xxyz = 0.0d0 + xyyx = 0.0d0 + xyyy = 0.0d0 + xyyz = 0.0d0 + xzyx = 0.0d0 + xzyy = 0.0d0 + xzyz = 0.0d0 + do i = 1, nat + x1 = newx(1,i) + y1 = newx(2,i) + z1 = newx(3,i) + x2 = oldx(1,i) + y2 = oldx(2,i) + z2 = oldx(3,i) + xxyx = xxyx + x1*x2 + xxyy = xxyy + y1*x2 + xxyz = xxyz + z1*x2 + xyyx = xyyx + x1*y2 + xyyy = xyyy + y1*y2 + xyyz = xyyz + z1*y2 + xzyx = xzyx + x1*z2 + xzyy = xzyy + y1*z2 + xzyz = xzyz + z1*z2 + end do + c(1,1) = xxyx + xyyy + xzyz + c(1,2) = xzyy - xyyz + c(2,2) = xxyx - xyyy - xzyz + c(1,3) = xxyz - xzyx + c(2,3) = xxyy + xyyx + c(3,3) = xyyy - xzyz - xxyx + c(1,4) = xyyx - xxyy + c(2,4) = xzyx + xxyz + c(3,4) = xyyz + xzyy + c(4,4) = xzyz - xxyx - xyyy + c(2,1) = c(1,2) + c(3,1) = c(1,3) + c(3,2) = c(2,3) + c(4,1) = c(1,4) + c(4,2) = c(2,4) + c(4,3) = c(3,4) +c +c diagonalize the quadratic form matrix +c + call dcopy(16,c,1,v,1) + call util_jacobi (4,v,4,d) +c + q(1) = v(1,4) + q(2) = v(2,4) + q(3) = v(3,4) + q(4) = v(4,4) +c +c Assemble the rotation matrix that superimposes the molecules. +c + rot(1,1) = q(1)*q(1) + q(2)*q(2) - q(3)*q(3) - q(4)*q(4) + rot(1,2) = 2.0d0 * (q(2) * q(3) - q(1) * q(4)) + rot(1,3) = 2.0d0 * (q(2) * q(4) + q(1) * q(3)) + rot(2,1) = 2.0d0 * (q(3) * q(2) + q(1) * q(4)) + rot(2,2) = q(1)*q(1) - q(2)*q(2) + q(3)*q(3) - q(4)*q(4) + rot(2,3) = 2.0d0 * (q(3) * q(4) - q(1) * q(2)) + rot(3,1) = 2.0d0 * (q(4) * q(2) - q(1) * q(3)) + rot(3,2) = 2.0d0 * (q(4) * q(3) + q(1) * q(2)) + rot(3,3) = q(1)*q(1) - q(2)*q(2) - q(3)*q(3) + q(4)*q(4) +c + if (oprint_info) then + call util_print_centered(luout,'Rotation matrix',15,.true.) + do i = 1,3 + write(luout,4) rot(1,i), rot(2,i), rot(3,i) + enddo + write(luout,*) + call util_flush(luout) + endif + 4 format(3F12.6) +c +c print out the rotated coordinates for debugging purposes +c + do i = 1, nat + x2 = oldx(1,i) + y2 = oldx(2,i) + z2 = oldx(3,i) + xrott = x2*rot(1,1) + y2*rot(2,1) + z2*rot(3,1) + yrott = x2*rot(1,2) + y2*rot(2,2) + z2*rot(3,2) + zrott = x2*rot(1,3) + y2*rot(2,3) + z2*rot(3,3) + x2 = xrott + xmid + y2 = yrott + ymid + z2 = zrott + zmid + x2 = x2 * cau2ang + y2 = y2 * cau2ang + z2 = z2 * cau2ang + if (ga_nodeid().eq.0) then + write(6,4) x2,y2,z2 + endif + end do +c +c call ga_sync() +c +c calculate the determinant of the rotation matrix +c + det = rot(1,1)*(rot(2,2)*rot(3,3)-rot(3,2)*rot(2,3)) + & -rot(1,2)*(rot(2,1)*rot(3,3)-rot(2,3)*rot(3,1)) + & +rot(1,3)*(rot(2,1)*rot(3,2)-rot(2,2)*rot(3,1)) +c + if (ga_nodeid().eq.0) write(6,*)'det(rot) ',det + return + end + subroutine geom_m3inv(r,rinv) + implicit none + double precision, intent(in) :: r(3,3) + double precision, intent(out) :: rinv(3,3) +c + double precision detinv +c + detinv = 1/(r(1,1)*r(2,2)*r(3,3) - r(1,1)*r(2,3)*r(3,2) - + * r(1,2)*r(2,1)*r(3,3) + r(1,2)*r(2,3)*r(3,1) + + * r(1,3)*r(2,1)*r(3,2) - r(1,3)*r(2,2)*r(3,1)) + + rinv(1,1) = detinv * (r(2,2)*r(3,3) - r(2,3)*r(3,2)) + rinv(2,1) = -detinv * (r(2,1)*r(3,3) - r(2,3)*r(3,1)) + rinv(3,1) = detinv * (r(2,1)*r(3,2) - r(2,2)*r(3,1)) + rinv(1,2) = -detinv * (r(1,2)*r(3,3) - r(1,3)*r(3,2)) + rinv(2,2) = detinv * (r(1,1)*r(3,3) - r(1,3)*r(3,1)) + rinv(3,2) = -detinv * (r(1,1)*r(3,2) - r(1,2)*r(3,1)) + rinv(1,3) = detinv * (r(1,2)*r(2,3) - r(1,3)*r(2,2)) + rinv(2,3) = -detinv * (r(1,1)*r(2,3) - r(1,3)*r(2,1)) + rinv(3,3) = detinv * (r(1,1)*r(2,2) - r(1,2)*r(2,1)) + + return + end diff --git a/src/geom/geom_input.F b/src/geom/geom_input.F index edff6b9a0c..05e8b79bab 100644 --- a/src/geom/geom_input.F +++ b/src/geom/geom_input.F @@ -32,6 +32,7 @@ c logical ozmatrix logical oautoz logical oautosym + logical store_symrot logical ocenter logical found_cart logical ofinite, oatomfinite @@ -92,8 +93,10 @@ c logical found_ang2au_conv logical found_au2ang_conv double precision ang2au, au2ang + double precision rot(3,3),rot_inv(3,3) integer istart,iend,irate integer atn, isys, fcent + integer l_xyzold,k_xyzold character*16 format, nucmodel logical geom_zmtmak external geom_zmtmak @@ -122,7 +125,7 @@ c c c geometry [] [units ] [print] [noprint] [bqbq] \ c [angstrom_to_au ] [au_to_angstrom ] \ -c [(no)autoz] [nucleus ] +c [(no)autoz] [nucleus ] [store_symrot] c c subdirectives c @@ -161,6 +164,7 @@ c ecce_periodic = .false. sysset = .false. symset = .false. + store_symrot = .false. c call dfill(3*max_center, 0.0d0, velocities, 1) c @@ -257,6 +261,8 @@ c ------ Store ofinite to be used by HFine finite calc ---FA-03-21-11-- START $ call errquit('geo ofinite: rtdb_put failed',555, RTDB_ERR) c ------ Store ofinite to be used by HFine finite calc ---FA-03-21-11-- END end if + else if (inp_compare(.false.,'store_symrot',field)) then + store_symrot = .true. else if (name .ne. ' ') call errquit $ ('geom_input: geometry [] [units ]', 0, @@ -654,10 +660,25 @@ c write(luout,*) endif c + if(store_symrot) then + if(.not. ma_push_get(mt_dbl,3*ncenter,'xyzold', + L l_xyzold,k_xyzold)) call + $ errquit('geom_input: ma error', ncenter, MA_ERR) + call + D dcopy(ncenter*3, coords, 1, dbl_mb(k_xyzold), 1) + endif call geom_getsym0(rtdb,geom,oautosym, , ncenter,isys, , name,tags, , threquiv,scale,coords,charge,velocities,atomct) + if(store_symrot) then + call geom_findrot(ncenter,dbl_mb(k_xyzold),coords,rot) + call geom_m3inv(rot,rot_inv) + if (.not. rtdb_put(rtdb, 'geom:symrot', MT_DBL, 9, rot_inv)) + E call errquit("geom_input: symrot",0,0) + if (.not. ma_pop_stack(l_xyzold)) + & call errquit('geom_input:cant pop stack',0,0) + endif endif ! End of else clause for if(oadjust) c diff --git a/src/gradients/grad_force.F b/src/gradients/grad_force.F index 7fc2c5f245..26f7b986a1 100644 --- a/src/gradients/grad_force.F +++ b/src/gradients/grad_force.F @@ -168,14 +168,17 @@ c integer ifocc logical oskel, omp2, odft, ocdfit, status,frac_occ double precision xfac(numfunc), jfac, kfac + double precision rot(3,3),xrot,yrot,zrot c logical has_frac_occ external has_frac_occ c + double precision fol(3),f1,f2,f3 logical lcdft ! Qin integer ipop logical out1 logical zerof + logical have_symrot c cc AJL/Begin/SPIN ECPs integer ecp_channels @@ -233,7 +236,9 @@ c do_cosmo_smd = .false. endif endif - +c sym rot matrix + have_symrot=rtdb_get(rtdb, 'geom:symrot', MT_DBL, 9, rot) + C get SCF MO vectors for density odft = .false. @@ -1234,8 +1239,26 @@ C default: print the total forces do 30, i=1, nat if (.not. geom_cent_get(geom, i, tag, crd, q)) call errquit $ ('gradients: geometry corrupt?',0, GEOM_ERR) + if(have_symrot) then + xrot = crd(1)*rot(1,1) + crd(2)*rot(2,1) + crd(3)*rot(3,1) + yrot = crd(1)*rot(1,2) + crd(2)*rot(2,2) + crd(3)*rot(3,2) + zrot = crd(1)*rot(1,3) + crd(2)*rot(2,3) + crd(3)*rot(3,3) + crd(1)=xrot + crd(2)=yrot + crd(3)=zrot + fol(1)=dbl_mb(k_force+3*(i-1)) + fol(2)=dbl_mb(k_force+3*(i-1)+1) + fol(3)=dbl_mb(k_force+3*(i-1)+2) + f1 = fol(1)*rot(1,1) + fol(2)*rot(2,1) + fol(3)*rot(3,1) + f2 = fol(1)*rot(1,2) + fol(2)*rot(2,2) + fol(3)*rot(3,2) + f3 = fol(1)*rot(1,3) + fol(2)*rot(2,3) + fol(3)*rot(3,3) + else + f1=dbl_mb(k_force+3*(i-1)) + f2=dbl_mb(k_force+3*(i-1)+1) + f3=dbl_mb(k_force+3*(i-1)+2) + endif write(luout,2000) i, tag,(crd(j),j=1,3), - $ (dbl_mb(k_force+3*(i-1)+j),j=0,2) + $ f1,f2,f3 30 continue write(luout,*) 1000 format(/,/,25X,A,' ENERGY GRADIENTS',/,/,4X,'atom',15X, diff --git a/src/nwdft/scf_dft/dft_densm.F b/src/nwdft/scf_dft/dft_densm.F index 4901154a52..06fd3e6df1 100644 --- a/src/nwdft/scf_dft/dft_densm.F +++ b/src/nwdft/scf_dft/dft_densm.F @@ -138,7 +138,6 @@ c nocinit=1 endif endif - new_ntotel=rhfuhf*(anoc(1)+anoc(2)) c c initialize ef c @@ -156,11 +155,14 @@ c call dft_zero(2,nbf,nmo,anoc(2),efermi(2),evals(nbf+1), . ssmear,toll,.true.) nmo(2)=nmo(1) - else -cold call dft_zero(ipol,nbf,nmo,ntotel,efermi(1),evals,ssmear, - call dft_zero(ipol,nbf,nmo,new_ntotel, - E efermi(1),evals,ssmear, - . toll,spinset) + else + if(fon) then + new_ntotel=rhfuhf*(anoc(1)+anoc(2)) + else + new_ntotel=ntotel + endif + call dft_zero(ipol,nbf,nmo,new_ntotel,efermi(1), + E evals, ssmear,toll,.false.) efermi(2)=efermi(1) endif else diff --git a/src/property/hnd_efgmap.F b/src/property/hnd_efgmap.F index 845e5f3da2..146506f24f 100644 --- a/src/property/hnd_efgmap.F +++ b/src/property/hnd_efgmap.F @@ -132,21 +132,26 @@ c efgxy = dbl_mb(k_efgs+3+6*(iat-1))/3.0d0 efgxz = dbl_mb(k_efgs+4+6*(iat-1))/3.0d0 efgyz = dbl_mb(k_efgs+5+6*(iat-1))/3.0d0 - do 210 i = 1,nat + do i = 1,nat + if(i.ne.iat) then xn = dbl_mb(k_xyzpt +3*(i-1)) - xp yn = dbl_mb(k_xyzpt+1+3*(i-1)) - yp zn = dbl_mb(k_xyzpt+2+3*(i-1)) - zp zan = dbl_mb(k_zanpt+i-1) rr = sqrt(xn*xn + yn*yn + zn*zn) - if (rr.lt.1.0d-3) go to 210 - rr5=rr*rr*rr*rr*rr - efgxx = efgxx - zan*xn*xn/rr5 - efgyy = efgyy - zan*yn*yn/rr5 - efgzz = efgzz - zan*zn*zn/rr5 - efgxy = efgxy - zan*xn*yn/rr5 - efgxz = efgxz - zan*xn*zn/rr5 - efgyz = efgyz - zan*yn*zn/rr5 - 210 continue + if (rr.lt.1d-3) then + write(luout,9993) xp,yp,zp,i,rr + else + rr5=rr*rr*rr*rr*rr + efgxx = efgxx - zan*xn*xn/rr5 + efgyy = efgyy - zan*yn*yn/rr5 + efgzz = efgzz - zan*zn*zn/rr5 + efgxy = efgxy - zan*xn*yn/rr5 + efgxz = efgxz - zan*xn*zn/rr5 + efgyz = efgyz - zan*yn*zn/rr5 + endif + endif + enddo c c ----- form -efc- contribution ----- c from cosmo point charges !!!! @@ -158,7 +163,7 @@ c zn = dbl_mb(k_efcc+3*(i-1)+2) - zp rr = sqrt(xn*xn + yn*yn + zn*zn) if (rr.lt.1.0d-3) then - if (ga_nodeid().eq.0) write(luout,9993) xp,yp,zp,i + if (ga_nodeid().eq.0) write(luout,9993) xp,yp,zp,i,rr else rr5=rr*rr*rr*rr*rr efgxx = efgxx - dbl_mb(k_efcz+i-1)*xn*xn/rr5 @@ -180,7 +185,7 @@ c ---------------------------------- zn = dbl_mb(i_cbq+3*(i-1)+2) - zp rr = sqrt(xn*xn + yn*yn + zn*zn) if (rr.lt.1.0d-3) then - write(luout,9993) xp,yp,zp,i + write(luout,9993) xp,yp,zp,i,rr else rr5=rr*rr*rr*rr*rr efgxx = efgxx - dbl_mb(i_qbq+i-1)*xn*xn/rr5 @@ -303,7 +308,8 @@ c 9994 format(' 1 a.u. = 0.324123 10**(16) esu/cm**3 ', 1 ' ( or statvolts/cm**2 )',' = 0.97174 10**(22) v/m**2 ',/) 9993 format(' --- Warning - electric field gradient at ', - 1 3f10.5,' . contribution from -efc- ',i3,' ignored') + 1 3f10.5,' . contribution from -efc- ',i3,' ignored for rr=', + 1 1f10.5) 9992 format(1x,'Principal components (a.u.) and orientation ', 1 /,' of principal axis w.r.t. absolute frame', 2 22x,'Asymmetry parameter eta',/,1x,86(1h-)) diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F index 7835729f12..951c0c6bdf 100644 --- a/src/solvation/cosmo_initialize.F +++ b/src/solvation/cosmo_initialize.F @@ -168,7 +168,7 @@ c -------------------------- > nmap*16*ma_sizeof(mt_byte,1,mt_byte),0) call ga_sync() - if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad)) + if(.not.rtdb_put(rtdb,'cosmo:crad',mt_dbl, nmap,crad(1))) $ call errquit('cosmo_initialize: rtdb put crad ',914, & rtdb_err) c @@ -252,7 +252,8 @@ c & errquit('cosmo_init,ma_pop_stack of l_tag failed',911, MA_ERR) c do_cosmo_model = DO_COSMO_YK - dielec =78.4d+00 ! default water dielectric + if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) + D dielec =78.4d+00 ! default water dielectric cosmo_screen = COSMO_SCREEN_ST cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations minbem =2 @@ -273,32 +274,32 @@ c MN solvation models --> c c reset some defaults if do_cosmo_smd is true c - do_cosmo_smd = .false. - sola = -1.d0 - solb = -1.d0 - solc = -1.d0 - solg = -1.d0 - solh = -1.d0 - soln = -1.d0 - if (dielec.eq.78.4d+00) then - solvname_short = 'h2o' - solvname_long = 'water' - sola = 0.82d0 - solb = 0.35d0 - solc = 0.d0 - solg = 103.62d0 - solh = 0.d0 - soln = 1.333d0 - dielecinf = soln*soln ! n**2 (refractive index squarred) - end if - status = - $ rtdb_get(rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd) -c + if(.not. rtdb_get(rtdb, + O 'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd)) + D do_cosmo_smd=.false. if (do_cosmo_smd) then - minbem =3 - maxbem =4 - ificos =0 - end if + minbem =3 + maxbem =4 + ificos =0 + if (dielec.eq.78.4d+00) then + solvname_short = 'h2o' + solvname_long = 'water' + sola = 0.82d0 + solb = 0.35d0 + solc = 0.d0 + solg = 103.62d0 + solh = 0.d0 + soln = 1.333d0 + dielecinf = soln*soln ! n**2 (refractive index squared) + else + sola = -1.d0 + solb = -1.d0 + solc = -1.d0 + solg = -1.d0 + solh = -1.d0 + soln = -1.d0 + end if + endif c status = rtdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo) status = rtdb_get(rtdb,'cosmo:rsolv',mt_dbl,1,rsolv) @@ -320,7 +321,10 @@ c status = rtdb_get(rtdb,'cosmo:zeta',mt_dbl,1,zeta) status = rtdb_get(rtdb,'cosmo:gamma_s',mt_dbl,1,gammas) status = rtdb_get(rtdb,'cosmo:sw_tol',mt_dbl,1,swtol) - status = rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short) + if(.not.rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short)) + c solvname_short='unkn' + if(.not.rtdb_cget(rtdb,'cosmo:solvname_long',1,solvname_long)) + $ solvname_long='unknown' status = rtdb_get(rtdb,'cosmo:iangleb',mt_int,1,iangleb) status = rtdb_get(rtdb,'cosmo:fibonacci',mt_int,1,fibonacci) status = rtdb_get(rtdb,'cosmo:thomson',mt_int,1,thomson) @@ -341,37 +345,50 @@ c c if set by the user c status = rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec) - status = status.and. - S rtdb_get(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf) - status = status.and. - S rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) - status = status.and. - S rtdb_get(rtdb,'cosmo:solb',mt_dbl,1,solb) - status = status.and. - S rtdb_get(rtdb,'cosmo:solc',mt_dbl,1,solc) - status = status.and. - S rtdb_get(rtdb,'cosmo:solg',mt_dbl,1,solg) - status = status.and. - S rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh) - status = status.and. - S rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln) - status = status.and. - S rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds) - if(.not.status) then - if(odbug.and.me.eq.0) - & write(luout,*) "calling solv_data" - if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names - & dielec,dielecinf, ! slow and fast components - & sola,solb,solc,solg,solh,soln,icds)) then - call errquit('solv_data failure',0,0) + if(do_cosmo_smd) then + status = status.or. + S rtdb_get(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf) + status = status.or. + S rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola) + status = status.or. + S rtdb_get(rtdb,'cosmo:solb',mt_dbl,1,solb) + status = status.or. + S rtdb_get(rtdb,'cosmo:solc',mt_dbl,1,solc) + status = status.or. + S rtdb_get(rtdb,'cosmo:solg',mt_dbl,1,solg) + status = status.or. + S rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh) + status = status.or. + S rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln) +#if 1 + if(rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)) then + status=.true. endif +#endif + endif +c status = status.or. +c S rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds) + if (solvname_short.eq.'unkn') then + solvname_long='unknown' + else + if(.not.status) then + if(odbug.and.me.eq.0) + & write(luout,*) "calling solv_data for solv:", + S solvname_short,'@',solvname_long,'@' + if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names + & dielec,dielecinf, ! slow and fast components + & sola,solb,solc,solg,solh,soln,icds)) then + call errquit('solv_data failure',0,0) + endif + endif endif c c set sola,solb,solc,solg,solh,soln,icds parameters (either from c solv_data or user-defined) c if (.not. rtdb_put(rtdb,'cosmo:dielec',mt_dbl,1,dielec)) - $ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR) + $ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR) + if(do_cosmo_smd) then if (.not. rtdb_put(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf)) $ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR) if (.not. rtdb_put(rtdb,'cosmo:sola',mt_dbl,1,sola)) @@ -387,7 +404,10 @@ c if (.not. rtdb_put(rtdb,'cosmo:soln',mt_dbl,1,soln)) $ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR) if (.not. rtdb_put(rtdb,'cosmo:icds',mt_int,1,icds)) - $ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR) + $ call errquit('cosmo_initialize: rtdb_put failed',0, RTDB_ERR) + if (.not.rtdb_cput(rtdb,'cosmo:solvname_long',1,solvname_long)) + $ call errquit('cosmo_initialize:rtdb_cput failed',0, RTDB_ERR) + endif c if (me.eq.0) then c write(luout,'(A)') " after solv_data" @@ -401,8 +421,8 @@ c write(luout,'(A)') " after solv_data" if (dielecinf.lt.zero) call errquit $ ('cosmo_initialize: illegal/undefined value for dielecinf',0,0) write(luout,'(A,F8.4)') " dielec: ",dielec - write(luout,'(A,F8.4)') " dielecinf: ",dielecinf if (do_cosmo_smd) then + write(luout,'(A,F8.4)') " dielecinf: ",dielecinf if (icds.eq.1) then write(luout,'(A)') " aqueous SMD model solvent descriptors" write(luout,'(A,F8.4)') " dielec: ",dielec @@ -433,7 +453,7 @@ c write(luout,'(A)') " after solv_data" T then icds = 2 else - write(luout,'(A,I1)') " icds: ",icds + write(luout,'(a,i1)') " icds: ",icds call errquit $ ('cosmo_initialize: illegal value for icds',0,0) endif diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index 0545520698..ce2e1f4907 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -593,13 +593,19 @@ c c oprint_energies = util_print("cosmo_energies",print_never) oprint_energies = oprint_energies.and.(ga_nodeid().eq.0) + c wgsrf_cosmo_vem = zero wstar_cosmo_vem = zero tolw = 0.00001d0 iter_cosmo_vem = 0 - dvem1=(dielecinf-one)*dielec/dielecinf/(dielec-one) - dvem2=(dielec-dielecinf)/dielecinf/(dielec-one) + if(dielecinf.ne.0d0) then + dvem1=(dielecinf-1d0)*dielec/dielecinf/(dielec-1d0) + dvem2=(dielec-dielecinf)/dielecinf/(dielec-1d0) + else + dvem1=0d0 + dvem2=0d0 + endif c if (.not. rtdb_get $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem)) @@ -1263,8 +1269,10 @@ c calculated in tddft_grad_compute_g.F. c c calculate noneq charges from current ES charges and saved GS charges c - if (do_cosmo_vem.eq.2) dvem1=one - if (do_cosmo_vem.eq.2) dvem2=zero + if (do_cosmo_vem.eq.2) then + dvem1=1d0 + dvem2=0d0 + endif espolgsrf = zero espolin = zero espoldyn = zero diff --git a/src/solvation/solv_data.F b/src/solvation/solv_data.F index 4ae840dd5c..c9162ea461 100644 --- a/src/solvation/solv_data.F +++ b/src/solvation/solv_data.F @@ -17,8 +17,12 @@ c c c get the solvent data c - write(6,*)' SSSSSSSSSSSSSSS' if (solvname_short.eq.'h2o') solvname_long='water' ! default + if (solvname_short.eq.'unkn') then + solvname_long='unknown' ! default + solv_data=.false. + return + endif eps=0d0 epsinf=0d0 call DATSOLMN(solvname_short,solvname_long, @@ -36,8 +40,6 @@ c if (solvname_short.ne.'h2o'.and.solvname_long.ne.'water') & icds = 2 c - write(6,*) ' icds ',icds - write(6,*) solvname_short, solvname_long return end c