From 06b590c57cc2a9cee1c905bc255caa7427e3c246 Mon Sep 17 00:00:00 2001 From: Jeff Hammond Date: Mon, 8 Dec 2008 16:19:17 +0000 Subject: [PATCH] Testing DFT ground- and excited-state energies only now. --- QA/tests/dft_semidirect/dft_semidirect.nw | 67 +- QA/tests/dft_semidirect/dft_semidirect.out | 8079 ++------------------ 2 files changed, 727 insertions(+), 7419 deletions(-) diff --git a/QA/tests/dft_semidirect/dft_semidirect.nw b/QA/tests/dft_semidirect/dft_semidirect.nw index bc9cbce681..9cdd470d70 100644 --- a/QA/tests/dft_semidirect/dft_semidirect.nw +++ b/QA/tests/dft_semidirect/dft_semidirect.nw @@ -14,73 +14,35 @@ geometry units bohr H 0.00000000 0.00000000 0.0000000 end -basis spherical +basis "ao basis" spherical * library aug-cc-pvqz end +tddft + nroots 4 +end + dft xc b3lyp convergence energy 1e-8 density 1e-7 gradient 1e-7 + vectors input atomic direct end -driver - tight -end - -tddft - nroots 4 -end - -task dft optimize -task dft frequencies task tddft energy -# reset all settings and test new method of semidirect input - -set int:txs:limxmem 30000000 - -geometry units bohr - symmetry c2v - F 0.00000000 0.00000000 1.7328795 - H 0.00000000 0.00000000 0.0000000 -end - -basis spherical - * library aug-cc-pvqz -end +# test new method of semidirect input dft xc b3lyp convergence energy 1e-8 density 1e-7 gradient 1e-7 + vectors input atomic semidirect memsize 51200000 filesize 0 # use 400 mb of memory and no disk end -driver - tight -end - -tddft - nroots 4 -end - -task dft optimize -task dft frequencies task tddft energy -# reset all settings and test old method of semidirect input - -set int:txs:limxmem 30000000 - -geometry units bohr - symmetry c2v - F 0.00000000 0.00000000 1.7328795 - H 0.00000000 0.00000000 0.0000000 -end - -basis spherical - * library aug-cc-pvqz -end +# test old method of semidirect input scf semidirect memsize 51200000 filesize 0 # use 400 mb of memory and no disk @@ -89,17 +51,8 @@ end dft xc b3lyp convergence energy 1e-8 density 1e-7 gradient 1e-7 + vectors input atomic end -driver - tight -end - -tddft - nroots 4 -end - -task dft optimize -task dft frequencies task tddft energy diff --git a/QA/tests/dft_semidirect/dft_semidirect.out b/QA/tests/dft_semidirect/dft_semidirect.out index 53320eded1..58ac46e95e 100644 --- a/QA/tests/dft_semidirect/dft_semidirect.out +++ b/QA/tests/dft_semidirect/dft_semidirect.out @@ -1,5 +1,5 @@ refund: UserID = jhammond -refund: SLURM Job ID = 105355 +refund: SLURM Job ID = 105409 refund: Number of nodes = 2 refund: Number of cores per node = 4 refund: Number of cores = 8 @@ -7,7 +7,7 @@ refund: Amount of time requested = 30 Processor list -cu1n[5-6] +cu1n[1-2] ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'. All connections between all procs tested: SUCCESS @@ -32,73 +32,35 @@ geometry units bohr H 0.00000000 0.00000000 0.0000000 end -basis spherical +basis "ao basis" spherical * library aug-cc-pvqz end +tddft + nroots 4 +end + dft xc b3lyp convergence energy 1e-8 density 1e-7 gradient 1e-7 + vectors input atomic direct end -driver - tight -end - -tddft - nroots 4 -end - -task dft optimize -task dft frequencies task tddft energy -# reset all settings and test new method of semidirect input - -set int:txs:limxmem 30000000 - -geometry units bohr - symmetry c2v - F 0.00000000 0.00000000 1.7328795 - H 0.00000000 0.00000000 0.0000000 -end - -basis spherical - * library aug-cc-pvqz -end +# test new method of semidirect input dft xc b3lyp convergence energy 1e-8 density 1e-7 gradient 1e-7 + vectors input atomic semidirect memsize 51200000 filesize 0 # use 400 mb of memory and no disk end -driver - tight -end - -tddft - nroots 4 -end - -task dft optimize -task dft frequencies task tddft energy -# reset all settings and test old method of semidirect input - -set int:txs:limxmem 30000000 - -geometry units bohr - symmetry c2v - F 0.00000000 0.00000000 1.7328795 - H 0.00000000 0.00000000 0.0000000 -end - -basis spherical - * library aug-cc-pvqz -end +# test old method of semidirect input scf semidirect memsize 51200000 filesize 0 # use 400 mb of memory and no disk @@ -107,18 +69,9 @@ end dft xc b3lyp convergence energy 1e-8 density 1e-7 gradient 1e-7 + vectors input atomic end -driver - tight -end - -tddft - nroots 4 -end - -task dft optimize -task dft frequencies task tddft energy ================================================================================ @@ -197,9 +150,9 @@ task tddft energy Job information --------------- - hostname = cu1n5 + hostname = cu1n1 program = /scratch/nwchem - date = Sun Dec 7 10:59:59 2008 + date = Sun Dec 7 18:21:21 2008 compiled = Sun_Dec_07_10:07:25_2008 source = /home/jhammond/nwchem @@ -246,8 +199,8 @@ task tddft energy ------ - Geometry "geometry" -> "" - ------------------------- + Geometry "initial" -> "" + ------------------------ Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) @@ -298,7 +251,7 @@ task tddft energy XYZ format geometry ------------------- 2 - geometry + initial F 0.00000000 0.00000000 0.09170004 H 0.00000000 0.00000000 -0.82530037 @@ -326,87 +279,6 @@ task tddft energy * aug-cc-pvqz on all atoms - - - NWChem Geometry Optimization - ---------------------------- - - - maximum gradient threshold (gmax) = 0.000015 - rms gradient threshold (grms) = 0.000010 - maximum cartesian step threshold (xmax) = 0.000060 - rms cartesian step threshold (xrms) = 0.000040 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 5.0E-06 - maximum number of steps (nptopt) = 20 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = autoz - - - ------------------- - Energy Minimization - ------------------- - - - Names of Z-matrix variables - 1 - - Variables with the same non-blank name are constrained to be equal - - - Using diagonal initial Hessian - Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 - - -------- - Step 0 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 F 9.0000 0.00000000 0.00000000 0.17328795 - 2 H 1.0000 0.00000000 0.00000000 -1.55959155 - - Atomic Mass - ----------- - - F 18.998400 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 5.1936675343 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - NWChem DFT Module ----------------- @@ -536,7 +408,7 @@ task tddft energy Beta electrons : 5 Charge : 0 Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on + Use of symmetry is: off; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 126 @@ -614,7 +486,7 @@ task tddft energy Symmetry fudging - !! scf_movecs_sym_adapt: 86 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 88 vectors were symmetry contaminated Numbering of irreducible representations: @@ -622,12 +494,12 @@ task tddft energy Orbital symmetries: - 1 a1 2 a1 3 a1 4 b2 5 b1 - 6 a1 7 a1 8 a1 9 b1 10 b2 - 11 b2 12 b1 13 a1 14 a1 15 a1 + 1 a1 2 a1 3 a1 4 b1 5 b2 + 6 a1 7 a1 8 a1 9 b2 10 b1 + 11 b1 12 b2 13 a1 14 a1 15 a1 - Time after variat. SCF: 1.0 - Time prior to 1st pass: 1.0 + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 Grid_pts file = ./dft_semidirect.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 @@ -642,36 +514,12 @@ task tddft energy Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 39.28 39280758 + Heap Space remaining (MW): 39.28 39280776 Stack Space remaining (MW): 91.75 91749691 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4625304864 -1.06E+02 3.17E-03 4.81E-01 2.2 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -100.4539994942 8.53E-03 1.76E-03 6.05E-01 3.5 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -100.4961077950 -4.21E-02 2.94E-04 3.45E-02 4.8 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 54 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -100.4981153692 -2.01E-03 3.52E-05 3.59E-04 6.2 + d= 0,ls=0.0,diis 1 -100.4625304792 -1.06E+02 3.17E-03 4.81E-01 2.2 !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated @@ -679,34 +527,58 @@ task tddft energy !! scf_movecs_sym_adapt: 52 vectors were symmetry contaminated - d= 0,ls=0.0,diis 5 -100.4981381434 -2.28E-05 5.84E-06 7.72E-06 7.5 + d= 0,ls=0.0,diis 2 -100.4539994942 8.53E-03 1.76E-03 6.05E-01 3.6 !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 56 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 52 vectors were symmetry contaminated - d= 0,ls=0.0,diis 6 -100.4981387246 -5.81E-07 2.20E-07 1.01E-08 8.8 + d= 0,ls=0.0,diis 3 -100.4961077951 -4.21E-02 2.94E-04 3.45E-02 5.1 !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 56 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - d= 0,ls=0.0,diis 7 -100.4981387254 -7.71E-10 2.69E-08 1.40E-10 10.2 + d= 0,ls=0.0,diis 4 -100.4981153692 -2.01E-03 3.52E-05 3.59E-04 6.5 + + !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -100.4981381434 -2.28E-05 5.84E-06 7.72E-06 8.0 + + !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -100.4981387246 -5.81E-07 2.20E-07 1.01E-08 9.4 + + !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -100.4981387254 -7.71E-10 2.69E-08 1.40E-10 10.8 Total DFT energy = -100.498138725359 - One electron energy = -150.506483998105 - Coulomb energy = 55.644152595500 - Exchange-Corr. energy = -10.829474857050 + One electron energy = -150.506483998107 + Coulomb energy = 55.644152595502 + Exchange-Corr. energy = -10.829474857051 Nuclear repulsion energy = 5.193667534298 Numeric. integr. density = 10.000002596075 - Total iterative time = 9.2s + Total iterative time = 9.9s @@ -714,20 +586,20 @@ task tddft energy ------------------------------------ Vector 1 Occ=2.000000E+00 E=-2.468046E+01 Symmetry=a1 - MO Center= 4.1E-20, 4.1E-20, 9.2E-02, r^2= 1.2E-02 + MO Center= 4.0E-20, -2.0E-19, 9.2E-02, r^2= 1.2E-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 -0.996420 1 F s Vector 2 Occ=2.000000E+00 E=-1.210672E+00 Symmetry=a1 - MO Center= 2.6E-16, 4.5E-16, -5.4E-02, r^2= 3.7E-01 + MO Center= 4.4E-16, -2.4E-16, -5.4E-02, r^2= 3.7E-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.515375 1 F s 2 0.324563 1 F s - 3 0.280845 1 F s 5 0.264064 1 F s + 4 -0.515375 1 F s 2 -0.324563 1 F s + 3 -0.280845 1 F s 5 -0.264064 1 F s Vector 3 Occ=2.000000E+00 E=-5.605288E-01 Symmetry=a1 - MO Center= -7.4E-16, 3.4E-15, 2.4E-02, r^2= 5.9E-01 + MO Center= -3.1E-16, -3.2E-15, 2.4E-02, r^2= 5.9E-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.333771 1 F pz 12 0.294339 1 F pz @@ -735,30 +607,30 @@ task tddft energy 4 0.178217 1 F s 9 0.171799 1 F pz 18 0.169551 1 F pz 82 -0.151826 2 H s - Vector 4 Occ=2.000000E+00 E=-4.245873E-01 Symmetry=b1 - MO Center= 4.1E-16, -3.5E-32, 6.3E-02, r^2= 5.0E-01 + Vector 4 Occ=2.000000E+00 E=-4.245873E-01 Symmetry=b2 + MO Center= 1.0E-30, 3.4E-15, 6.3E-02, r^2= 5.0E-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.410940 1 F px 10 -0.345668 1 F px - 16 -0.261755 1 F px 7 -0.201559 1 F px + 14 -0.410940 1 F py 11 -0.345668 1 F py + 17 -0.261755 1 F py 8 -0.201559 1 F py - Vector 5 Occ=2.000000E+00 E=-4.245873E-01 Symmetry=b2 - MO Center= 3.7E-31, -4.0E-15, 6.3E-02, r^2= 5.0E-01 + Vector 5 Occ=2.000000E+00 E=-4.245873E-01 Symmetry=b1 + MO Center= 1.9E-17, 9.9E-32, 6.3E-02, r^2= 5.0E-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.410940 1 F py 11 0.345668 1 F py - 17 0.261755 1 F py 8 0.201559 1 F py + 13 0.410940 1 F px 10 0.345668 1 F px + 16 0.261755 1 F px 7 0.201559 1 F px Vector 6 Occ=0.000000E+00 E=-2.617886E-02 Symmetry=a1 - MO Center= 6.1E-15, 1.4E-15, -1.2E+00, r^2= 6.4E+00 + MO Center= 5.6E-15, 3.7E-15, -1.2E+00, r^2= 6.4E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -0.775020 2 H s 83 -0.232101 2 H s - 97 0.210044 2 H pz 5 0.188518 1 F s - 18 -0.151957 1 F pz + 85 0.775020 2 H s 83 0.232101 2 H s + 97 -0.210044 2 H pz 5 -0.188518 1 F s + 18 0.151957 1 F pz Vector 7 Occ=0.000000E+00 E= 6.194340E-02 Symmetry=a1 - MO Center= 4.4E-17, 1.6E-16, 3.5E-02, r^2= 1.1E+01 + MO Center= -1.2E-16, 1.3E-16, 3.5E-02, r^2= 1.1E+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -7.210034 1 F s 84 6.069639 2 H s @@ -767,34 +639,34 @@ task tddft energy 85 1.302413 2 H s 18 1.029468 1 F pz 94 0.929039 2 H pz 110 0.255278 2 H d 0 - Vector 8 Occ=0.000000E+00 E= 1.043818E-01 Symmetry=b2 - MO Center= 8.5E-31, -2.1E-15, -9.8E-02, r^2= 6.1E+00 + Vector 8 Occ=0.000000E+00 E= 1.043818E-01 Symmetry=b1 + MO Center= -5.9E-15, 2.8E-30, -9.8E-02, r^2= 6.1E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.015266 1 F py 17 -0.558276 1 F py - 93 0.219974 2 H py 96 0.210392 2 H py - 14 -0.160842 1 F py + 19 -1.015266 1 F px 16 0.558276 1 F px + 92 -0.219974 2 H px 95 -0.210392 2 H px + 13 0.160842 1 F px - Vector 9 Occ=0.000000E+00 E= 1.043818E-01 Symmetry=b1 - MO Center= -6.0E-15, 2.6E-30, -9.8E-02, r^2= 6.1E+00 + Vector 9 Occ=0.000000E+00 E= 1.043818E-01 Symmetry=b2 + MO Center= 2.0E-30, -4.1E-15, -9.8E-02, r^2= 6.1E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.015266 1 F px 16 -0.558276 1 F px - 92 0.219974 2 H px 95 0.210392 2 H px - 13 -0.160842 1 F px + 20 -1.015266 1 F py 17 0.558276 1 F py + 93 -0.219974 2 H py 96 -0.210392 2 H py + 14 0.160842 1 F py Vector 10 Occ=0.000000E+00 E= 1.062198E-01 Symmetry=a1 - MO Center= 6.9E-15, -5.7E-15, -3.1E-01, r^2= 9.4E+00 + MO Center= -5.9E-17, 3.9E-17, -3.1E-01, r^2= 9.4E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 5.025160 2 H s 6 -2.925989 1 F s - 21 1.844803 1 F pz 83 -1.164442 2 H s - 85 -0.896621 2 H s 97 0.852149 2 H pz - 18 -0.550231 1 F pz 39 0.189226 1 F d 0 - 110 0.172112 2 H d 0 91 -0.167295 2 H pz + 84 -5.025160 2 H s 6 2.925989 1 F s + 21 -1.844803 1 F pz 83 1.164442 2 H s + 85 0.896621 2 H s 97 -0.852149 2 H pz + 18 0.550231 1 F pz 39 -0.189226 1 F d 0 + 110 -0.172112 2 H d 0 91 0.167295 2 H pz Vector 11 Occ=0.000000E+00 E= 1.711755E-01 Symmetry=b1 - MO Center= -7.5E-15, -3.7E-30, -2.3E-01, r^2= 7.6E+00 + MO Center= 5.9E-16, -4.4E-31, -2.3E-01, r^2= 7.6E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.013374 2 H px 19 -2.363947 1 F px @@ -803,16 +675,16 @@ task tddft energy 35 -0.168563 1 F d 1 106 -0.165623 2 H d 1 Vector 12 Occ=0.000000E+00 E= 1.711755E-01 Symmetry=b2 - MO Center= 2.1E-30, 5.9E-15, -2.3E-01, r^2= 7.6E+00 + MO Center= -3.7E-31, 2.9E-16, -2.3E-01, r^2= 7.6E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 -3.013374 2 H py 20 2.363947 1 F py - 17 1.508646 1 F py 93 -1.025646 2 H py - 109 -0.753761 2 H d -1 38 -0.667070 1 F d -1 - 33 -0.168563 1 F d -1 104 -0.165623 2 H d -1 + 96 3.013374 2 H py 20 -2.363947 1 F py + 17 -1.508646 1 F py 93 1.025646 2 H py + 109 0.753761 2 H d -1 38 0.667070 1 F d -1 + 33 0.168563 1 F d -1 104 0.165623 2 H d -1 Vector 13 Occ=0.000000E+00 E= 1.803381E-01 Symmetry=a1 - MO Center= -9.3E-31, 7.2E-31, -2.5E-01, r^2= 7.5E+00 + MO Center= -3.3E-31, 3.5E-31, -2.5E-01, r^2= 7.5E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 -3.261394 2 H s 18 -2.368156 1 F pz @@ -822,7 +694,7 @@ task tddft energy 82 -0.340551 2 H s 5 0.339206 1 F s Vector 14 Occ=0.000000E+00 E= 2.646240E-01 Symmetry=a1 - MO Center= 3.1E-17, -1.0E-15, -4.0E-01, r^2= 8.2E+00 + MO Center= -3.0E-29, 4.7E-29, -4.0E-01, r^2= 8.2E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 18.556855 1 F s 84 -16.787981 2 H s @@ -832,36 +704,36 @@ task tddft energy 85 -1.075149 2 H s 15 -0.708039 1 F pz Vector 15 Occ=0.000000E+00 E= 4.412965E-01 Symmetry=a1 - MO Center= -3.6E-29, -5.0E-29, -1.9E-01, r^2= 5.3E+00 + MO Center= 8.9E-15, -5.6E-15, -1.9E-01, r^2= 5.3E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 13.413050 2 H s 6 -11.994850 1 F s - 21 3.205863 1 F pz 97 2.206614 2 H pz - 83 -1.602130 2 H s 4 0.621985 1 F s - 18 0.615818 1 F pz 39 -0.451866 1 F d 0 - 15 -0.419891 1 F pz 94 0.294989 2 H pz + 84 -13.413050 2 H s 6 11.994850 1 F s + 21 -3.205863 1 F pz 97 -2.206614 2 H pz + 83 1.602130 2 H s 4 -0.621985 1 F s + 18 -0.615818 1 F pz 39 0.451866 1 F d 0 + 15 0.419891 1 F pz 94 -0.294989 2 H pz Vector 16 Occ=0.000000E+00 E= 4.567775E-01 Symmetry=a2 - MO Center= -2.0E-15, -4.1E-16, -5.2E-01, r^2= 2.8E+00 + MO Center= 8.3E-16, -7.1E-17, -5.2E-01, r^2= 2.8E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 -0.785053 2 H d -2 37 -0.347960 1 F d -2 + 108 0.785053 2 H d -2 37 0.347960 1 F d -2 Vector 17 Occ=0.000000E+00 E= 4.567775E-01 Symmetry=a1 - MO Center= 1.5E-15, -9.8E-16, -5.2E-01, r^2= 2.8E+00 + MO Center= -5.9E-16, 5.2E-16, -5.2E-01, r^2= 2.8E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 -0.785048 2 H d 2 41 -0.347965 1 F d 2 + 112 0.785048 2 H d 2 41 0.347965 1 F d 2 Vector 18 Occ=0.000000E+00 E= 5.055264E-01 Symmetry=b1 - MO Center= 3.4E-17, 1.5E-15, -9.6E-01, r^2= 4.9E+00 + MO Center= -6.5E-15, 1.7E-17, -9.6E-01, r^2= 4.9E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -4.647508 1 F px 95 3.456636 2 H px - 92 2.820851 2 H px 111 -2.717133 2 H d 1 - 40 -2.088015 1 F d 1 19 -1.868547 1 F px - 35 -0.588915 1 F d 1 106 -0.486937 2 H d 1 - 60 0.360660 1 F f 1 124 -0.348694 2 H f 1 + 16 4.647508 1 F px 95 -3.456636 2 H px + 92 -2.820851 2 H px 111 2.717133 2 H d 1 + 40 2.088015 1 F d 1 19 1.868547 1 F px + 35 0.588915 1 F d 1 106 0.486937 2 H d 1 + 60 -0.360660 1 F f 1 124 0.348694 2 H f 1 center of mass @@ -892,2232 +764,6 @@ task tddft energy 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -2.815588 -2.759086 -2.759086 2.702584 - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 F 0.000000 0.000000 0.173288 0.000000 0.000000 -0.006050 - 2 H 0.000000 0.000000 -1.559592 0.000000 0.000000 0.006050 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.06 | 4.81 | - ---------------------------------------- - | WALL | 0.09 | 5.17 | - ---------------------------------------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -100.49813873 0.0E+00 0.00605 0.00605 0.00000 0.00000 16.8 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.91700 -0.00605 - - NWChem DFT Module - ----------------- - - - texas integral default override: limxmem = 30000000 - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 126 - number of shells: 34 - Convergence on energy requested: 1.00E-08 - Convergence on density requested: 1.00E-07 - Convergence on gradient requested: 1.00E-07 - - XC Information - -------------- - B3LYP Method XC Potentia - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functiona 0.800 local - Becke 1988 Exchange Functiona 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: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - F 0.50 49 10.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 94 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 a1 4 b1 5 b2 - 6 a1 7 a1 8 b2 9 b1 10 a1 - 11 b1 12 b2 13 a1 14 a1 15 a1 - - Time after variat. SCF: 15.9 - Time prior to 1st pass: 15.9 - - Grid_pts file = ./dft_semidirect.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 903252 - - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 39.28 39280760 - Stack Space remaining (MW): 91.75 91749691 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4981185749 -1.06E+02 6.73E-05 6.61E-04 17.3 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -100.4981430818 -2.45E-05 2.99E-05 7.88E-05 18.7 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -100.4981426080 4.74E-07 1.71E-05 8.48E-05 20.0 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -100.4981480741 -5.47E-06 1.68E-06 7.36E-07 21.4 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -100.4981481242 -5.01E-08 1.76E-07 3.41E-09 22.7 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 6 -100.4981481245 -2.68E-10 1.03E-08 2.27E-11 24.1 - - - Total DFT energy = -100.498148124502 - One electron energy = -150.415744873720 - Coulomb energy = 55.601996603099 - Exchange-Corr. energy = -10.824519555214 - Nuclear repulsion energy = 5.140119701332 - - Numeric. integr. density = 10.000002431447 - - Total iterative time = 8.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000E+00 E=-2.468065E+01 Symmetry=a1 - MO Center= 4.1E-20, 4.1E-20, 9.6E-02, r^2= 1.2E-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996381 1 F s - - Vector 2 Occ=2.000000E+00 E=-1.207605E+00 Symmetry=a1 - MO Center= -5.1E-16, -3.4E-16, -4.7E-02, r^2= 3.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.516869 1 F s 2 -0.325013 1 F s - 3 -0.281234 1 F s 5 -0.265611 1 F s - - Vector 3 Occ=2.000000E+00 E=-5.582914E-01 Symmetry=a1 - MO Center= -2.2E-16, -8.7E-16, 2.2E-02, r^2= 6.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.334268 1 F pz 12 0.293995 1 F pz - 5 0.192238 1 F s 83 -0.181846 2 H s - 4 0.175307 1 F s 9 0.171576 1 F pz - 18 0.170500 1 F pz 82 -0.151928 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.237270E-01 Symmetry=b2 - MO Center= -1.8E-31, 1.0E-15, 6.8E-02, r^2= 5.1E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.411050 1 F py 11 0.345688 1 F py - 17 0.262360 1 F py 8 0.201588 1 F py - - Vector 5 Occ=2.000000E+00 E=-4.237270E-01 Symmetry=b1 - MO Center= 7.1E-16, -1.1E-31, 6.8E-02, r^2= 5.1E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.411050 1 F px 10 -0.345688 1 F px - 16 -0.262360 1 F px 7 -0.201588 1 F px - - Vector 6 Occ=0.000000E+00 E=-2.725639E-02 Symmetry=a1 - MO Center= 4.3E-30, 3.3E-30, -1.2E+00, r^2= 6.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 -0.760267 2 H s 83 -0.225534 2 H s - 97 0.217486 2 H pz 5 0.179793 1 F s - 6 -0.150294 1 F s - - Vector 7 Occ=0.000000E+00 E= 6.116363E-02 Symmetry=a1 - MO Center= 8.2E-15, -1.4E-14, 1.7E-02, r^2= 1.1E+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.003339 1 F s 84 -5.847034 2 H s - 97 -2.359723 2 H pz 5 1.686290 1 F s - 21 -1.600330 1 F pz 83 -1.594589 2 H s - 85 -1.317865 2 H s 18 -1.014734 1 F pz - 94 -0.913035 2 H pz 110 -0.252308 2 H d 0 - - Vector 8 Occ=0.000000E+00 E= 1.043339E-01 Symmetry=b2 - MO Center= -3.9E-30, 1.8E-14, -1.1E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.001420 1 F py 17 -0.556107 1 F py - 96 0.226349 2 H py 93 0.215167 2 H py - 14 -0.156321 1 F py - - Vector 9 Occ=0.000000E+00 E= 1.043339E-01 Symmetry=b1 - MO Center= -9.2E-15, 2.0E-30, -1.1E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.001420 1 F px 16 0.556107 1 F px - 95 -0.226349 2 H px 92 -0.215167 2 H px - 13 0.156321 1 F px - - Vector 10 Occ=0.000000E+00 E= 1.052772E-01 Symmetry=a1 - MO Center= -1.8E-18, -2.6E-17, -2.9E-01, r^2= 9.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 5.187839 2 H s 6 -3.132489 1 F s - 21 1.881835 1 F pz 83 -1.051193 2 H s - 97 0.941665 2 H pz 85 -0.868332 2 H s - 18 -0.487264 1 F pz 110 0.184054 2 H d 0 - 39 0.179557 1 F d 0 91 -0.159850 2 H pz - - Vector 11 Occ=0.000000E+00 E= 1.709005E-01 Symmetry=b2 - MO Center= -1.4E-30, -3.7E-15, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 2.978066 2 H py 20 -2.345439 1 F py - 17 -1.467873 1 F py 93 0.994358 2 H py - 109 0.745419 2 H d -1 38 0.660145 1 F d -1 - 33 0.160441 1 F d -1 104 0.159897 2 H d -1 - - Vector 12 Occ=0.000000E+00 E= 1.709005E-01 Symmetry=b1 - MO Center= 1.1E-15, 4.8E-31, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 -2.978066 2 H px 19 2.345439 1 F px - 16 1.467873 1 F px 92 -0.994358 2 H px - 111 0.745419 2 H d 1 40 0.660145 1 F d 1 - 35 0.160441 1 F d 1 106 0.159897 2 H d 1 - - Vector 13 Occ=0.000000E+00 E= 1.803107E-01 Symmetry=a1 - MO Center= 7.0E-31, 8.9E-30, -2.5E-01, r^2= 7.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 -3.164567 2 H s 97 2.340962 2 H pz - 18 -2.298314 1 F pz 21 -2.013090 1 F pz - 6 1.744545 1 F s 39 0.990412 1 F d 0 - 110 0.736741 2 H d 0 4 -0.479609 1 F s - 82 -0.325316 2 H s 5 0.261913 1 F s - - Vector 14 Occ=0.000000E+00 E= 2.629931E-01 Symmetry=a1 - MO Center= 6.3E-29, 3.7E-29, -3.9E-01, r^2= 8.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -18.163183 1 F s 84 16.343035 2 H s - 97 5.475767 2 H pz 83 5.314471 2 H s - 5 -4.713497 1 F s 18 3.447497 1 F pz - 21 2.744905 1 F pz 94 2.287979 2 H pz - 85 1.085190 2 H s 15 0.699476 1 F pz - - Vector 15 Occ=0.000000E+00 E= 4.384972E-01 Symmetry=a1 - MO Center= 4.8E-15, 3.5E-15, -2.1E-01, r^2= 5.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 13.635568 2 H s 6 -12.191592 1 F s - 21 3.231037 1 F pz 97 2.351937 2 H pz - 83 -1.502089 2 H s 18 0.653486 1 F pz - 4 0.584534 1 F s 39 -0.437614 1 F d 0 - 15 -0.392874 1 F pz 94 0.386213 2 H pz - - Vector 16 Occ=0.000000E+00 E= 4.566500E-01 Symmetry=a2 - MO Center= -5.5E-17, -3.0E-15, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 -0.779209 2 H d -2 37 -0.355959 1 F d -2 - - Vector 17 Occ=0.000000E+00 E= 4.566500E-01 Symmetry=a1 - MO Center= -1.3E-15, -5.1E-16, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 0.779204 2 H d 2 41 0.355964 1 F d 2 - - Vector 18 Occ=0.000000E+00 E= 5.053213E-01 Symmetry=b2 - MO Center= 8.4E-16, -3.6E-15, -9.6E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.582700 1 F py 96 -3.427744 2 H py - 93 -2.754257 2 H py 109 -2.711150 2 H d -1 - 38 -2.085936 1 F d -1 20 1.849882 1 F py - 33 -0.573742 1 F d -1 104 -0.476489 2 H d -1 - 58 0.359627 1 F f -1 122 -0.352743 2 H f -1 - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09411000 - - moments of inertia (a.u.) - ------------------ - 2.934104374800 0.000000000000 0.000000000000 - 0.000000000000 2.934104374800 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.714178 -0.393194 -0.393194 0.072210 - - 2 2 0 0 -4.390171 -2.195086 -2.195086 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.390171 -2.195086 -2.195086 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.807402 -2.783555 -2.783555 2.759708 - - Line search: - step= 1.00 grad=-1.1E-04 hess= 1.0E-04 energy= -100.498148 mode=downhill - new step= 0.55 predicted energy= -100.498169 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 F 9.0000 0.00000000 0.00000000 0.17822607 - 2 H 1.0000 0.00000000 0.00000000 -1.56452967 - - Atomic Mass - ----------- - - F 18.998400 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 5.1642348676 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0395049923 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem DFT Module - ----------------- - - - texas integral default override: limxmem = 30000000 - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 126 - number of shells: 34 - Convergence on energy requested: 1.00E-08 - Convergence on density requested: 1.00E-07 - Convergence on gradient requested: 1.00E-07 - - XC Information - -------------- - B3LYP Method XC Potentia - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functiona 0.800 local - Becke 1988 Exchange Functiona 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: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - F 0.50 49 10.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 94 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 a1 4 b2 5 b1 - 6 a1 7 a1 8 b2 9 b1 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a1 - - Time after variat. SCF: 24.3 - Time prior to 1st pass: 24.3 - - Grid_pts file = ./dft_semidirect.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 903252 - - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 39.28 39280758 - Stack Space remaining (MW): 91.75 91749691 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4981622976 -1.06E+02 3.02E-05 1.31E-04 25.7 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 56 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -100.4981672401 -4.94E-06 1.35E-05 1.64E-05 27.0 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -100.4981671748 6.54E-08 7.68E-06 1.71E-05 28.4 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 52 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -100.4981682771 -1.10E-06 7.52E-07 1.48E-07 29.7 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 56 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -100.4981682872 -1.01E-08 7.94E-08 6.96E-10 31.0 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 6 -100.4981682873 -5.44E-11 4.59E-09 4.40E-12 32.4 - - - Total DFT energy = -100.498168287265 - One electron energy = -150.456667668642 - Coulomb energy = 55.621018449569 - Exchange-Corr. energy = -10.826753935838 - Nuclear repulsion energy = 5.164234867647 - - Numeric. integr. density = 10.000002574735 - - Total iterative time = 8.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000E+00 E=-2.468057E+01 Symmetry=a1 - MO Center= 4.1E-20, 4.1E-20, 9.4E-02, r^2= 1.2E-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996399 1 F s - - Vector 2 Occ=2.000000E+00 E=-1.208984E+00 Symmetry=a1 - MO Center= 1.8E-16, 4.3E-16, -5.0E-02, r^2= 3.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.516202 1 F s 2 -0.324810 1 F s - 3 -0.281058 1 F s 5 -0.264921 1 F s - - Vector 3 Occ=2.000000E+00 E=-5.593037E-01 Symmetry=a1 - MO Center= 1.8E-18, -2.1E-18, 2.3E-02, r^2= 5.9E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.334046 1 F pz 12 0.294151 1 F pz - 5 0.194157 1 F s 83 -0.182125 2 H s - 4 0.176617 1 F s 9 0.171676 1 F pz - 18 0.170074 1 F pz 82 -0.151882 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.241155E-01 Symmetry=b1 - MO Center= -2.0E-16, 3.0E-32, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.411002 1 F px 10 0.345679 1 F px - 16 0.262090 1 F px 7 0.201575 1 F px - - Vector 5 Occ=2.000000E+00 E=-4.241155E-01 Symmetry=b2 - MO Center= 6.3E-32, -4.4E-16, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.411002 1 F py 11 -0.345679 1 F py - 17 -0.262090 1 F py 8 -0.201575 1 F py - - Vector 6 Occ=0.000000E+00 E=-2.676199E-02 Symmetry=a1 - MO Center= -2.3E-15, -1.2E-15, -1.2E+00, r^2= 6.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 0.767007 2 H s 83 0.228428 2 H s - 97 -0.214154 2 H pz 5 -0.183676 1 F s - - Vector 7 Occ=0.000000E+00 E= 6.152082E-02 Symmetry=a1 - MO Center= -4.1E-15, 1.3E-14, 2.5E-02, r^2= 1.1E+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -7.097191 1 F s 84 5.948026 2 H s - 97 2.378761 2 H pz 5 -1.710388 1 F s - 21 1.619819 1 F pz 83 1.616038 2 H s - 85 1.310880 2 H s 18 1.021503 1 F pz - 94 0.920393 2 H pz 110 0.253712 2 H d 0 - - Vector 8 Occ=0.000000E+00 E= 1.043564E-01 Symmetry=b1 - MO Center= 9.8E-15, 2.8E-30, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.007665 1 F px 16 0.557114 1 F px - 95 -0.219162 2 H px 92 -0.217349 2 H px - 13 0.158352 1 F px - - Vector 9 Occ=0.000000E+00 E= 1.043564E-01 Symmetry=b2 - MO Center= -2.6E-30, -5.8E-15, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.007665 1 F py 17 -0.557114 1 F py - 96 0.219162 2 H py 93 0.217349 2 H py - 14 -0.158352 1 F py - - Vector 10 Occ=0.000000E+00 E= 1.057031E-01 Symmetry=a1 - MO Center= 1.5E-17, -2.0E-17, -3.0E-01, r^2= 9.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 -5.115239 2 H s 6 3.039916 1 F s - 21 -1.865153 1 F pz 83 1.101917 2 H s - 97 -0.901251 2 H pz 85 0.881239 2 H s - 18 0.515658 1 F pz 39 -0.183964 1 F d 0 - 110 -0.178656 2 H d 0 91 0.163185 2 H pz - - Vector 11 Occ=0.000000E+00 E= 1.710241E-01 Symmetry=b1 - MO Center= -3.2E-15, -2.3E-30, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 -2.994007 2 H px 19 2.353780 1 F px - 16 1.486270 1 F px 92 -1.008451 2 H px - 111 0.749219 2 H d 1 40 0.663293 1 F d 1 - 35 0.164090 1 F d 1 106 0.162478 2 H d 1 - - Vector 12 Occ=0.000000E+00 E= 1.710241E-01 Symmetry=b2 - MO Center= -4.0E-30, -5.3E-15, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 2.994007 2 H py 20 -2.353780 1 F py - 17 -1.486270 1 F py 93 1.008451 2 H py - 109 0.749219 2 H d -1 38 0.663293 1 F d -1 - 33 0.164090 1 F d -1 104 0.162478 2 H d -1 - - Vector 13 Occ=0.000000E+00 E= 1.803223E-01 Symmetry=a1 - MO Center= -3.6E-31, 5.1E-30, -2.5E-01, r^2= 7.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 -3.208288 2 H s 97 2.352202 2 H pz - 18 -2.329948 1 F pz 21 -2.020469 1 F pz - 6 1.756736 1 F s 39 0.994985 1 F d 0 - 110 0.739751 2 H d 0 4 -0.480470 1 F s - 82 -0.332115 2 H s 5 0.296647 1 F s - - Vector 14 Occ=0.000000E+00 E= 2.637315E-01 Symmetry=a1 - MO Center= 2.8E-29, 4.2E-29, -3.9E-01, r^2= 8.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 18.340758 1 F s 84 -16.543811 2 H s - 97 -5.505759 2 H pz 83 -5.355281 2 H s - 5 4.772830 1 F s 18 -3.457419 1 F pz - 21 -2.764440 1 F pz 94 -2.304171 2 H pz - 85 -1.080644 2 H s 15 -0.703443 1 F pz - - Vector 15 Occ=0.000000E+00 E= 4.397590E-01 Symmetry=a1 - MO Center= 1.6E-17, -1.6E-16, -2.0E-01, r^2= 5.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 13.537192 2 H s 6 -12.104532 1 F s - 21 3.219775 1 F pz 97 2.286854 2 H pz - 83 -1.546837 2 H s 18 0.636216 1 F pz - 4 0.601209 1 F s 39 -0.443924 1 F d 0 - 15 -0.405101 1 F pz 94 0.345536 2 H pz - - Vector 16 Occ=0.000000E+00 E= 4.567081E-01 Symmetry=a2 - MO Center= 3.9E-16, -5.8E-16, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 -0.781810 2 H d -2 37 -0.352384 1 F d -2 - - Vector 17 Occ=0.000000E+00 E= 4.567081E-01 Symmetry=a1 - MO Center= 7.0E-16, 7.7E-16, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 -0.781805 2 H d 2 41 -0.352389 1 F d 2 - - Vector 18 Occ=0.000000E+00 E= 5.054088E-01 Symmetry=b2 - MO Center= -1.2E-15, -1.2E-15, -9.6E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.612046 1 F py 96 -3.440799 2 H py - 93 -2.784383 2 H py 109 -2.713941 2 H d -1 - 38 -2.086924 1 F d -1 20 1.858305 1 F py - 33 -0.580604 1 F d -1 104 -0.481227 2 H d -1 - 58 0.360107 1 F f -1 122 -0.350924 2 H f -1 - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09043376 - - moments of inertia (a.u.) - ------------------ - 2.906765877243 0.000000000000 0.000000000000 - 0.000000000000 2.906765877243 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.711477 -0.375491 -0.375491 0.039505 - - 2 2 0 0 -4.386729 -2.193364 -2.193364 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.386729 -2.193364 -2.193364 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.811128 -2.772381 -2.772381 2.733634 - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 F 0.000000 0.000000 0.178226 0.000000 0.000000 0.000025 - 2 H 0.000000 0.000000 -1.564530 0.000000 0.000000 -0.000025 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 5.28 | - ---------------------------------------- - | WALL | 0.10 | 5.13 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -100.49816829 -3.0E-05 0.00002 0.00002 0.00285 0.00494 39.9 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.92223 0.00002 - - NWChem DFT Module - ----------------- - - - texas integral default override: limxmem = 30000000 - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 126 - number of shells: 34 - Convergence on energy requested: 1.00E-08 - Convergence on density requested: 1.00E-07 - Convergence on gradient requested: 1.00E-07 - - XC Information - -------------- - B3LYP Method XC Potentia - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functiona 0.800 local - Becke 1988 Exchange Functiona 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: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - F 0.50 49 10.0 434 - H 0.35 45 10.0 434 - Grid pruning is: on - Number of quadrature shells: 94 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 a1 4 b1 5 b2 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b1 12 b2 13 a1 14 a1 15 a1 - - Time after variat. SCF: 38.6 - Time prior to 1st pass: 38.6 - - Grid_pts file = ./dft_semidirect.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 903252 - - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 39.28 39280758 - Stack Space remaining (MW): 91.75 91749691 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4981682876 -1.06E+02 1.50E-07 3.24E-09 39.9 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 54 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -100.4981682877 -1.21E-10 6.69E-08 3.99E-10 41.3 - - - Total DFT energy = -100.498168287744 - One electron energy = -150.456905744680 - Coulomb energy = 55.621153491813 - Exchange-Corr. energy = -10.826770213286 - Nuclear repulsion energy = 5.164354178409 - - Numeric. integr. density = 10.000002575161 - - Total iterative time = 2.7s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000E+00 E=-2.468056E+01 Symmetry=a1 - MO Center= 4.1E-20, 4.1E-20, 9.4E-02, r^2= 1.2E-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996399 1 F s - - Vector 2 Occ=2.000000E+00 E=-1.208988E+00 Symmetry=a1 - MO Center= 1.5E-16, -5.0E-16, -5.0E-02, r^2= 3.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.516198 1 F s 2 -0.324809 1 F s - 3 -0.281056 1 F s 5 -0.264918 1 F s - - Vector 3 Occ=2.000000E+00 E=-5.593066E-01 Symmetry=a1 - MO Center= -7.4E-16, 9.1E-16, 2.3E-02, r^2= 5.9E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.334045 1 F pz 12 -0.294151 1 F pz - 5 -0.194167 1 F s 83 0.182127 2 H s - 4 -0.176624 1 F s 9 -0.171676 1 F pz - 18 -0.170072 1 F pz 82 0.151882 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.241151E-01 Symmetry=b2 - MO Center= 9.3E-32, -4.0E-16, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.411001 1 F py 11 -0.345678 1 F py - 17 -0.262090 1 F py 8 -0.201574 1 F py - - Vector 5 Occ=2.000000E+00 E=-4.241151E-01 Symmetry=b1 - MO Center= 3.5E-16, -7.0E-32, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.411001 1 F px 10 0.345678 1 F px - 16 0.262090 1 F px 7 0.201574 1 F px - - Vector 6 Occ=0.000000E+00 E=-2.675933E-02 Symmetry=a1 - MO Center= 1.4E-14, -6.2E-15, -1.2E+00, r^2= 6.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 0.767042 2 H s 83 0.228444 2 H s - 97 -0.214137 2 H pz 5 -0.183697 1 F s - - Vector 7 Occ=0.000000E+00 E= 6.152277E-02 Symmetry=a1 - MO Center= 3.3E-16, 1.5E-14, 2.5E-02, r^2= 1.1E+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -7.097672 1 F s 84 5.948542 2 H s - 97 2.378859 2 H pz 5 -1.710510 1 F s - 21 1.619919 1 F pz 83 1.616147 2 H s - 85 1.310844 2 H s 18 1.021538 1 F pz - 94 0.920431 2 H pz 110 0.253719 2 H d 0 - - Vector 8 Occ=0.000000E+00 E= 1.043568E-01 Symmetry=b1 - MO Center= -1.8E-14, 7.5E-30, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.007696 1 F px 16 -0.557120 1 F px - 95 0.219126 2 H px 92 0.217360 2 H px - 13 -0.158362 1 F px - - Vector 9 Occ=0.000000E+00 E= 1.043568E-01 Symmetry=b2 - MO Center= -4.0E-30, -4.5E-15, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -1.007696 1 F py 17 0.557120 1 F py - 96 -0.219126 2 H py 93 -0.217360 2 H py - 14 0.158362 1 F py - - Vector 10 Occ=0.000000E+00 E= 1.057054E-01 Symmetry=a1 - MO Center= -4.3E-30, -1.3E-29, -3.0E-01, r^2= 9.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 5.114868 2 H s 6 -3.039444 1 F s - 21 1.865069 1 F pz 83 -1.102173 2 H s - 97 0.901046 2 H pz 85 -0.881304 2 H s - 18 -0.515800 1 F pz 39 0.183986 1 F d 0 - 110 0.178629 2 H d 0 91 -0.163202 2 H pz - - Vector 11 Occ=0.000000E+00 E= 1.710248E-01 Symmetry=b2 - MO Center= -8.8E-31, -4.5E-15, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 2.994086 2 H py 20 -2.353822 1 F py - 17 -1.486361 1 F py 93 1.008520 2 H py - 109 0.749237 2 H d -1 38 0.663309 1 F d -1 - 33 0.164108 1 F d -1 104 0.162491 2 H d -1 - - Vector 12 Occ=0.000000E+00 E= 1.710248E-01 Symmetry=b1 - MO Center= 2.3E-15, -3.5E-30, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 2.994086 2 H px 19 -2.353822 1 F px - 16 -1.486361 1 F px 92 1.008520 2 H px - 111 -0.749237 2 H d 1 40 -0.663309 1 F d 1 - 35 -0.164108 1 F d 1 106 -0.162491 2 H d 1 - - Vector 13 Occ=0.000000E+00 E= 1.803225E-01 Symmetry=a1 - MO Center= 4.4E-30, -1.8E-30, -2.5E-01, r^2= 7.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 3.208506 2 H s 97 -2.352260 2 H pz - 18 2.330105 1 F pz 21 2.020504 1 F pz - 6 -1.756793 1 F s 39 -0.995008 1 F d 0 - 110 -0.739766 2 H d 0 4 0.480473 1 F s - 82 0.332149 2 H s 5 -0.296819 1 F s - - Vector 14 Occ=0.000000E+00 E= 2.637355E-01 Symmetry=a1 - MO Center= 6.1E-29, 1.4E-29, -3.9E-01, r^2= 8.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -18.341649 1 F s 84 16.544819 2 H s - 97 5.505909 2 H pz 83 5.355484 2 H s - 5 -4.773125 1 F s 18 3.457470 1 F pz - 21 2.764539 1 F pz 94 2.304252 2 H pz - 85 1.080620 2 H s 15 0.703462 1 F pz - - Vector 15 Occ=0.000000E+00 E= 4.397655E-01 Symmetry=a1 - MO Center= 1.1E-15, -1.7E-15, -2.0E-01, r^2= 5.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 13.536680 2 H s 6 -12.104079 1 F s - 21 3.219717 1 F pz 97 2.286524 2 H pz - 83 -1.547062 2 H s 18 0.636131 1 F pz - 4 0.601293 1 F s 39 -0.443956 1 F d 0 - 15 -0.405162 1 F pz 94 0.345331 2 H pz - - Vector 16 Occ=0.000000E+00 E= 4.567086E-01 Symmetry=a2 - MO Center= 8.9E-16, -3.4E-15, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.781824 2 H d -2 37 0.352366 1 F d -2 - - Vector 17 Occ=0.000000E+00 E= 4.567086E-01 Symmetry=a1 - MO Center= 5.0E-16, -4.2E-15, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 0.781819 2 H d 2 41 0.352371 1 F d 2 - - Vector 18 Occ=0.000000E+00 E= 5.054094E-01 Symmetry=b2 - MO Center= 2.6E-16, 2.5E-15, -9.6E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -4.612190 1 F py 96 3.440864 2 H py - 93 2.784532 2 H py 109 2.713955 2 H d -1 - 38 2.086928 1 F d -1 20 -1.858347 1 F py - 33 0.580638 1 F d -1 104 0.481250 2 H d -1 - 58 -0.360110 1 F f -1 122 0.350915 2 H f -1 - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09041566 - - moments of inertia (a.u.) - ------------------ - 2.906631570248 0.000000000000 0.000000000000 - 0.000000000000 2.906631570248 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.711460 -0.375402 -0.375402 0.039344 - - 2 2 0 0 -4.386724 -2.193362 -2.193362 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.386724 -2.193362 -2.193362 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.811162 -2.772334 -2.772334 2.733506 - - Line search: - step= 1.00 grad=-1.0E-09 hess= 5.2E-10 energy= -100.498168 mode=accept - new step= 1.00 predicted energy= -100.498168 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 F 9.0000 0.00000000 0.00000000 0.17820594 - 2 H 1.0000 0.00000000 0.00000000 -1.56450954 - - Atomic Mass - ----------- - - F 18.998400 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 5.1643541784 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0393439425 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -100.498168287744 - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 F 0.000000 0.000000 0.178206 0.000000 0.000000 0.000000 - 2 H 0.000000 0.000000 -1.564510 0.000000 0.000000 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 5.32 | - ---------------------------------------- - | WALL | 0.09 | 5.14 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -100.49816829 -4.8E-10 0.00000 0.00000 0.00001 0.00002 48.9 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.92221 0.00000 - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -100.49816829 -4.8E-10 0.00000 0.00000 0.00001 0.00002 48.9 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.92221 0.00000 - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 F 9.0000 0.00000000 0.00000000 0.17820594 - 2 H 1.0000 0.00000000 0.00000000 -1.56450954 - - Atomic Mass - ----------- - - F 18.998400 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 5.1643541784 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0393439425 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - Final and change from initial internal coordinates - -------------------------------------------------- - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Change - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.92221 0.00520 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | a.u. - ------------------------------------------------------------------------------ - 2 H | 1 F | 1.74272 | 1.74272 - ------------------------------------------------------------------------------ - number of included internuclear distances: 1 - ============================================================================== - - - - - Task times cpu: 46.8s wall: 48.1s - - - NWChem Input Module - ------------------- - - - - - NWChem Nuclear Hessian and Frequency Analysis - --------------------------------------------- - - - - NWChem Analytic Hessian - ----------------------- - - NWChem DFT Module - ----------------- - - - texas integral default override: limxmem = 30000000 - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 126 - number of shells: 34 - Convergence on energy requested: 1.00E-08 - Convergence on density requested: 1.00E-07 - Convergence on gradient requested: 1.00E-07 - - XC Information - -------------- - B3LYP Method XC Potentia - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functiona 0.800 local - Becke 1988 Exchange Functiona 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 - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - F 0.50 70 10.0 590 - H 0.35 60 11.0 590 - Grid pruning is: on - Number of quadrature shells: 130 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-09 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 47.5 - Time prior to 1st pass: 47.5 - - Grid_pts file = ./dft_semidirect.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 903252 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 39.26 39256198 - Stack Space remaining (MW): 91.75 91749691 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4981665631 -1.06E+02 1.47E-07 6.47E-10 49.1 - d= 0,ls=0.0,diis 2 -100.4981665631 2.46E-11 5.92E-08 8.32E-10 50.6 - - - Total DFT energy = -100.498166563104 - One electron energy = -150.456923664974 - Coulomb energy = 55.621173962256 - Exchange-Corr. energy = -10.826771038795 - Nuclear repulsion energy = 5.164354178409 - - Numeric. integr. density = 10.000000089428 - - Total iterative time = 3.0s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000E+00 E=-2.468057E+01 - MO Center= -3.4E-19, 2.6E-19, 9.4E-02, r^2= 1.2E-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996399 1 F s - - Vector 2 Occ=2.000000E+00 E=-1.208990E+00 - MO Center= -6.7E-16, 7.8E-16, -5.0E-02, r^2= 3.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.516199 1 F s 2 0.324809 1 F s - 3 0.281056 1 F s 5 0.264921 1 F s - - Vector 3 Occ=2.000000E+00 E=-5.593078E-01 - MO Center= -4.0E-16, -1.9E-16, 2.3E-02, r^2= 5.9E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.334047 1 F pz 12 -0.294151 1 F pz - 5 -0.194164 1 F s 83 0.182124 2 H s - 4 -0.176622 1 F s 9 -0.171676 1 F pz - 18 -0.170073 1 F pz 82 0.151881 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.241172E-01 - MO Center= -4.4E-16, -3.4E-16, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.374026 1 F py 11 0.314580 1 F py - 17 0.238510 1 F py 8 0.183440 1 F py - 13 0.170373 1 F px - - Vector 5 Occ=2.000000E+00 E=-4.241172E-01 - MO Center= 8.7E-16, -8.2E-16, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.374026 1 F px 10 0.314580 1 F px - 16 0.238510 1 F px 7 0.183440 1 F px - 14 -0.170373 1 F py - - Vector 6 Occ=0.000000E+00 E=-2.675656E-02 - MO Center= 1.8E-15, -1.4E-15, -1.2E+00, r^2= 6.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 0.766943 2 H s 83 0.228188 2 H s - 97 -0.214258 2 H pz 5 -0.183514 1 F s - - Vector 7 Occ=0.000000E+00 E= 6.152832E-02 - MO Center= -7.2E-16, -1.5E-14, 2.6E-02, r^2= 1.1E+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.097759 1 F s 84 -5.948977 2 H s - 97 -2.378911 2 H pz 5 1.710363 1 F s - 21 -1.620097 1 F pz 83 -1.615782 2 H s - 85 -1.310745 2 H s 18 -1.021339 1 F pz - 94 -0.920363 2 H pz 110 -0.253743 2 H d 0 - - Vector 8 Occ=0.000000E+00 E= 1.043564E-01 - MO Center= 4.7E-14, 1.7E-14, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.950180 1 F px 16 0.525317 1 F px - 20 -0.335578 1 F py 95 -0.206617 2 H px - 92 -0.204950 2 H px 17 0.185528 1 F py - - Vector 9 Occ=0.000000E+00 E= 1.043564E-01 - MO Center= -8.7E-15, 2.1E-14, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.950180 1 F py 17 -0.525317 1 F py - 19 -0.335578 1 F px 96 0.206617 2 H py - 93 0.204950 2 H py 16 0.185528 1 F px - - Vector 10 Occ=0.000000E+00 E= 1.057097E-01 - MO Center= -4.2E-14, -3.0E-15, -3.0E-01, r^2= 9.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 5.114517 2 H s 6 -3.039057 1 F s - 21 1.864969 1 F pz 83 -1.102058 2 H s - 97 0.900843 2 H pz 85 -0.881454 2 H s - 18 -0.515731 1 F pz 39 0.183965 1 F d 0 - 110 0.178598 2 H d 0 91 -0.163191 2 H pz - - Vector 11 Occ=0.000000E+00 E= 1.710245E-01 - MO Center= 1.8E-14, -1.8E-16, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 -2.994081 2 H px 19 2.353818 1 F px - 16 1.486360 1 F px 92 -1.008520 2 H px - 111 0.749237 2 H d 1 40 0.663309 1 F d 1 - 35 0.164108 1 F d 1 106 0.162491 2 H d 1 - - Vector 12 Occ=0.000000E+00 E= 1.710245E-01 - MO Center= 2.0E-15, -1.9E-14, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 -2.994081 2 H py 20 2.353818 1 F py - 17 1.486360 1 F py 93 -1.008520 2 H py - 109 -0.749237 2 H d -1 38 -0.663309 1 F d -1 - 33 -0.164108 1 F d -1 104 -0.162491 2 H d -1 - - Vector 13 Occ=0.000000E+00 E= 1.803225E-01 - MO Center= -1.6E-14, 2.8E-16, -2.5E-01, r^2= 7.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 3.208481 2 H s 97 -2.352279 2 H pz - 18 2.330091 1 F pz 21 2.020477 1 F pz - 6 -1.756723 1 F s 39 -0.995007 1 F d 0 - 110 -0.739770 2 H d 0 4 0.480478 1 F s - 82 0.332145 2 H s 5 -0.296793 1 F s - - Vector 14 Occ=0.000000E+00 E= 2.637370E-01 - MO Center= 1.4E-15, -1.9E-16, -3.9E-01, r^2= 8.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -18.341830 1 F s 84 16.544961 2 H s - 97 5.505945 2 H pz 83 5.355482 2 H s - 5 -4.773128 1 F s 18 3.457484 1 F pz - 21 2.764566 1 F pz 94 2.304268 2 H pz - 85 1.080667 2 H s 15 0.703456 1 F pz - - Vector 15 Occ=0.000000E+00 E= 4.397653E-01 - MO Center= 1.5E-15, -6.8E-15, -2.0E-01, r^2= 5.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 -13.536534 2 H s 6 12.103923 1 F s - 21 -3.219695 1 F pz 97 -2.286461 2 H pz - 83 1.547006 2 H s 18 -0.636168 1 F pz - 4 -0.601300 1 F s 39 0.443975 1 F d 0 - 15 0.405161 1 F pz 94 -0.345331 2 H pz - - Vector 16 Occ=0.000000E+00 E= 4.567085E-01 - MO Center= 8.6E-16, -9.9E-16, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 0.781823 2 H d 2 41 0.352366 1 F d 2 - - Vector 17 Occ=0.000000E+00 E= 4.567085E-01 - MO Center= 7.8E-16, -7.9E-16, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.781824 2 H d -2 37 0.352365 1 F d -2 - - Vector 18 Occ=0.000000E+00 E= 5.054095E-01 - MO Center= -2.2E-15, 1.6E-16, -9.6E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.612093 1 F px 95 -3.440790 2 H px - 92 -2.784473 2 H px 111 2.713895 2 H d 1 - 40 2.086887 1 F d 1 19 1.858307 1 F px - 35 0.580626 1 F d 1 106 0.481240 2 H d 1 - 60 -0.360103 1 F f 1 124 0.350906 2 H f 1 - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09041566 - - moments of inertia (a.u.) - ------------------ - 2.906631570248 0.000000000000 0.000000000000 - 0.000000000000 2.906631570248 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.711461 -0.375402 -0.375402 0.039344 - - 2 2 0 0 -4.386713 -2.193357 -2.193357 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.386713 -2.193357 -2.193357 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.811154 -2.772330 -2.772330 2.733506 - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - HESSIAN: the one electron contributions are done in 0.2s - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - HESSIAN: 2-el 1st deriv. term done in 11.8s - - texas integral default override: limxmem = 30000000 - - HESSIAN: 2-el 2nd deriv. term done in 26.4s - - stpr_wrt_fd_from_sq: overwrite of existing file:./dft_semidirect.hess - stpr_wrt_fd_dipole: overwrite of existing file./dft_semidirect.fd_ddipole - - HESSIAN: the two electron contributions are done in 43.8s - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - NWChem CPHF Module - ------------------ - - - texas integral default override: limxmem = 30000000 - scftype = RHF - nclosed = 5 - nopen = 0 - variables = 605 - # of vectors = 6 - tolerance = 0.10E-03 - level shift = 0.00E+00 - max iterations = 50 - max subspace = 60 - - - -Iterative solution of linear equations - No. of variables 605 - No. of equations 6 - Maximum subspace 60 - Iterations 50 - Convergence 1.0E-04 - Start time 108.6 - - - iter nsub residual time - ---- ------ -------- --------- - 1 6 1.70E-01 118.6 - 2 12 1.20E-01 128.8 - 3 18 1.20E-02 138.8 - 4 24 6.93E-04 148.9 - 5 30 3.47E-05 158.9 - HESSIAN: the CPHF contributions are done - stpr_wrt_fd_from_sq: overwrite of existing file:./dft_semidirect.hess - stpr_wrt_fd_dipole: overwrite of existing file./dft_semidirect.fd_ddipole - HESSIAN: the Hessian is done - - - Vibrational analysis via the FX method - - See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - - Vib: Default input used - - Nuclear Hessian passed symmetry test - - - - ---------------------------- Atom information ---------------------------- - atom # X Y Z mass - -------------------------------------------------------------------------- - F 1 0.0000000E+00 0.0000000E+00 1.7820594E-01 1.8998400E+01 - H 2 0.0000000E+00 0.0000000E+00 -1.5645095E+00 1.0078250E+00 - -------------------------------------------------------------------------- - - - - - ---------------------------------------------------- - MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) - ---------------------------------------------------- - - - 1 2 3 4 5 6 - ----- ----- ----- ----- ----- - 1 -1.92673E-01 - 2 3.14890E-11-1.92673E-01 - 3 -6.62466E-10 2.20432E-10 3.15177E+01 - 4 7.20188E-04-2.47413E-10-2.06285E-09-3.93028E-03 - 5 -1.20265E-10 7.20188E-04 1.19509E-09 5.23602E-10-3.93028E-03 - 6 2.81128E-09-9.24242E-10-1.37675E+02-1.22045E-08 4.01000E-09 5.97753E+02 - - - - ------------------------------------------------- - NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES - ------------------------------------------------- - (Frequencies expressed in cm-1) - - 1 2 3 4 5 6 - - Frequency -71.35 -71.35 -69.37 -10.19 -10.19 4078.36 - - 1 0.22866 0.01875 0.00000 0.00085 0.00020 0.00000 - 2 -0.01875 0.22866 0.00000 -0.00020 0.00085 0.00000 - 3 0.00000 0.00000 0.22358 0.00000 0.00000 -0.05148 - 4 -0.00379 -0.00031 0.00000 0.96851 0.23284 0.00000 - 5 0.00031 -0.00379 0.00000 -0.23284 0.96851 0.00000 - 6 0.00000 0.00000 0.22351 0.00000 0.00000 0.97071 - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Derivative Dipole Moments (debye/angs) - Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] - ------ ---------- || ------------------ ------------------ ----------------- - 1 -71.354 || -0.456 0.037 0.000 - 2 -71.354 || -0.037 -0.456 0.000 - 3 -69.373 || 0.000 0.000 0.000 - 4 -10.187 || 1.897 -0.456 0.000 - 5 -10.187 || 0.456 1.897 0.000 - 6 4078.364 || 0.000 0.000 1.621 - ---------------------------------------------------------------------------- - - - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Infra Red Intensities - Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] - ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -71.354 || 0.009066 0.209 8.838 1.177 - 2 -71.354 || 0.009066 0.209 8.838 1.177 - 3 -69.373 || 0.000000 0.000 0.000 0.000 - 4 -10.187 || 0.165080 3.809 160.928 21.430 - 5 -10.187 || 0.165080 3.809 160.928 21.430 - 6 4078.364 || 0.113901 2.628 111.036 14.786 - ---------------------------------------------------------------------------- - - - - - - Vibrational analysis via the FX method - --- with translations and rotations projected out --- - --- via the Eckart algorithm --- - Dependent rotation vector no. 3 - found in ECKART; assuming linear geometry - Projected Nuclear Hessian trans-rot subspace norm:4.9304E-32 - (should be close to zero!) - - -From the projected analysis -The Zero-Point Energy (Kcal/mol) = 5.82769382 - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09041566 - - moments of inertia (a.u.) - ------------------ - 2.906631570248 0.000000000000 0.000000000000 - 0.000000000000 2.906631570248 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Rotational Constants - -------------------- - A= 0.000000 cm-1 ( 0.000000 K) - B= 20.711320 cm-1 ( 29.798303 K) - C= 20.711320 cm-1 ( 29.798303 K) - - - Temperature = 298.15K - - - Linear Molecule - - Zero-Point correction to Energy = 5.823 kcal/mol ( 0.009280 au) - Thermal correction to Energy = 7.304 kcal/mol ( 0.011639 au) - Thermal correction to Enthalpy = 7.896 kcal/mol ( 0.012583 au) - - Total Entropy = 41.467 cal/mol-K - - Translational = 34.906 cal/mol-K (mol. weight = 20.0062) - - Rotational = 6.561 cal/mol-K (symmetry # = 1) - - Vibrational = 0.000 cal/mol-K - - Cv (constant volume heat capacity) = 4.966 cal/mol-K - - Translational = 2.979 cal/mol-K - - Rotational = 1.986 cal/mol-K - - Vibrational = 0.000 cal/mol-K - - - - ------------------------------------------------- - NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES - ------------------------------------------------- - (Projected Frequencies expressed in cm-1) - - 1 2 3 4 5 6 - - P.Frequency 0.00 0.00 0.00 0.00 0.00 4075.31 - - 1 0.15465 0.00000 0.00000 0.16947 0.00000 0.00000 - 2 0.00000 0.16223 0.16223 0.00000 0.00000 0.00000 - 3 0.00000 0.00000 0.00000 0.00000 0.22357 -0.05149 - 4 0.73579 0.00000 0.00000 -0.67146 0.00000 0.00000 - 5 0.00000 -0.70436 0.70436 0.00000 0.00000 0.00000 - 6 0.00000 0.00000 0.00000 0.00000 0.22357 0.97070 - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) - Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] - ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || 1.140 0.000 0.000 - 2 0.000 || 0.000 -1.699 0.000 - 3 0.000 || 0.000 1.063 0.000 - 4 0.000 || -1.649 0.000 0.000 - 5 0.000 || 0.000 0.000 0.000 - 6 4075.310 || 0.000 0.000 1.621 - ---------------------------------------------------------------------------- - - - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Projected Infra Red Intensities - Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] - ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.056287 1.299 54.871 7.307 - 2 0.000 || 0.125162 2.888 122.014 16.248 - 3 0.000 || 0.048984 1.130 47.752 6.359 - 4 0.000 || 0.117859 2.719 114.895 15.300 - 5 0.000 || 0.000000 0.000 0.000 0.000 - 6 4075.310 || 0.113901 2.628 111.036 14.786 - ---------------------------------------------------------------------------- - - - - vib:animation F - - Task times cpu: 86.5s wall: 110.0s - - - NWChem Input Module - ------------------- - - - NWChem DFT Module - ----------------- - - - texas integral default override: limxmem = 30000000 - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 126 - number of shells: 34 - Convergence on energy requested: 1.00E-08 - Convergence on density requested: 1.00E-07 - Convergence on gradient requested: 1.00E-07 - - XC Information - -------------- - B3LYP Method XC Potentia - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functiona 0.800 local - Becke 1988 Exchange Functiona 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 - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - F 0.50 70 10.0 590 - H 0.35 60 11.0 590 - Grid pruning is: on - Number of quadrature shells: 130 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 54 vectors were symmetry contaminated - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 a1 4 b2 5 b1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b1 12 b2 13 a1 14 a1 15 a1 - - Time after variat. SCF: 134.0 - Time prior to 1st pass: 134.0 - - Grid_pts file = ./dft_semidirect.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 903252 - - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 39.26 39256198 - Stack Space remaining (MW): 91.75 91749691 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4981665632 -1.06E+02 2.28E-08 2.60E-11 135.8 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -100.4981665632 2.27E-12 1.38E-08 6.22E-11 137.5 - - - Total DFT energy = -100.498166563152 - One electron energy = -150.456879358340 - Coulomb energy = 55.621123313544 - Exchange-Corr. energy = -10.826764696765 - Nuclear repulsion energy = 5.164354178409 - - Numeric. integr. density = 10.000000089419 - - Total iterative time = 3.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000E+00 E=-2.468057E+01 Symmetry=a1 - MO Center= 1.1E-15, -3.6E-16, 9.4E-02, r^2= 1.2E-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996399 1 F s - - Vector 2 Occ=2.000000E+00 E=-1.208990E+00 Symmetry=a1 - MO Center= -4.4E-27, 4.0E-27, -5.0E-02, r^2= 3.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.516199 1 F s 2 -0.324809 1 F s - 3 -0.281056 1 F s 5 -0.264921 1 F s - - Vector 3 Occ=2.000000E+00 E=-5.593082E-01 Symmetry=a1 - MO Center= 7.6E-14, -7.1E-13, 2.3E-02, r^2= 5.9E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.334047 1 F pz 12 0.294151 1 F pz - 5 0.194164 1 F s 83 -0.182124 2 H s - 4 0.176622 1 F s 9 0.171677 1 F pz - 18 0.170073 1 F pz 82 -0.151881 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.241177E-01 Symmetry=b2 - MO Center= -1.2E-24, 2.7E-13, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.411002 1 F py 11 0.345679 1 F py - 17 0.262089 1 F py 8 0.201575 1 F py - - Vector 5 Occ=2.000000E+00 E=-4.241177E-01 Symmetry=b1 - MO Center= -4.2E-13, 1.9E-24, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.411002 1 F px 10 0.345679 1 F px - 16 0.262089 1 F px 7 0.201575 1 F px - - Vector 6 Occ=0.000000E+00 E=-2.675656E-02 Symmetry=a1 - MO Center= 4.0E-12, -6.4E-12, -1.2E+00, r^2= 6.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 -0.766943 2 H s 83 -0.228188 2 H s - 97 0.214258 2 H pz 5 0.183514 1 F s - - Vector 7 Occ=0.000000E+00 E= 6.152829E-02 Symmetry=a1 - MO Center= 4.7E-12, 8.2E-12, 2.6E-02, r^2= 1.1E+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.097759 1 F s 84 -5.948978 2 H s - 97 -2.378911 2 H pz 5 1.710363 1 F s - 21 -1.620098 1 F pz 83 -1.615781 2 H s - 85 -1.310745 2 H s 18 -1.021338 1 F pz - 94 -0.920363 2 H pz 110 -0.253743 2 H d 0 - - Vector 8 Occ=0.000000E+00 E= 1.043564E-01 Symmetry=b1 - MO Center= -5.4E-12, 1.3E-23, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.007699 1 F px 16 -0.557115 1 F px - 95 0.219123 2 H px 92 0.217356 2 H px - 13 -0.158361 1 F px - - Vector 9 Occ=0.000000E+00 E= 1.043564E-01 Symmetry=b2 - MO Center= 1.5E-24, -1.4E-12, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.007699 1 F py 17 -0.557115 1 F py - 96 0.219123 2 H py 93 0.217356 2 H py - 14 -0.158361 1 F py - - Vector 10 Occ=0.000000E+00 E= 1.057097E-01 Symmetry=a1 - MO Center= -1.4E-13, -5.6E-15, -3.0E-01, r^2= 9.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 -5.114510 2 H s 6 3.039050 1 F s - 21 -1.864967 1 F pz 83 1.102060 2 H s - 97 -0.900840 2 H pz 85 0.881455 2 H s - 18 0.515732 1 F pz 39 -0.183965 1 F d 0 - 110 -0.178598 2 H d 0 91 0.163191 2 H pz - - Vector 11 Occ=0.000000E+00 E= 1.710245E-01 Symmetry=b1 - MO Center= 2.7E-12, -2.4E-25, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 -2.994088 2 H px 19 2.353822 1 F px - 16 1.486364 1 F px 92 -1.008522 2 H px - 111 0.749239 2 H d 1 40 0.663310 1 F d 1 - 35 0.164109 1 F d 1 106 0.162491 2 H d 1 - - Vector 12 Occ=0.000000E+00 E= 1.710245E-01 Symmetry=b2 - MO Center= -2.3E-25, 3.1E-13, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 -2.994088 2 H py 20 2.353822 1 F py - 17 1.486364 1 F py 93 -1.008522 2 H py - 109 -0.749239 2 H d -1 38 -0.663310 1 F d -1 - 33 -0.164109 1 F d -1 104 -0.162491 2 H d -1 - - Vector 13 Occ=0.000000E+00 E= 1.803225E-01 Symmetry=a1 - MO Center= -7.0E-27, -2.5E-26, -2.5E-01, r^2= 7.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 -3.208480 2 H s 97 2.352279 2 H pz - 18 -2.330091 1 F pz 21 -2.020477 1 F pz - 6 1.756723 1 F s 39 0.995007 1 F d 0 - 110 0.739770 2 H d 0 4 -0.480478 1 F s - 82 -0.332145 2 H s 5 0.296792 1 F s - - Vector 14 Occ=0.000000E+00 E= 2.637370E-01 Symmetry=a1 - MO Center= -1.0E-11, -8.5E-14, -3.9E-01, r^2= 8.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 18.341831 1 F s 84 -16.544962 2 H s - 97 -5.505946 2 H pz 83 -5.355480 2 H s - 5 4.773128 1 F s 18 -3.457483 1 F pz - 21 -2.764567 1 F pz 94 -2.304268 2 H pz - 85 -1.080667 2 H s 15 -0.703456 1 F pz - - Vector 15 Occ=0.000000E+00 E= 4.397653E-01 Symmetry=a1 - MO Center= 6.4E-12, -1.7E-12, -2.0E-01, r^2= 5.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 13.536531 2 H s 6 -12.103919 1 F s - 21 3.219694 1 F pz 97 2.286460 2 H pz - 83 -1.547009 2 H s 18 0.636167 1 F pz - 4 0.601300 1 F s 39 -0.443975 1 F d 0 - 15 -0.405161 1 F pz 94 0.345330 2 H pz - - Vector 16 Occ=0.000000E+00 E= 4.567085E-01 Symmetry=a1 - MO Center= -8.2E-14, 7.2E-14, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 -0.781823 2 H d 2 41 -0.352366 1 F d 2 - - Vector 17 Occ=0.000000E+00 E= 4.567085E-01 Symmetry=a2 - MO Center= -1.2E-13, 1.2E-13, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 -0.781823 2 H d -2 37 -0.352366 1 F d -2 - - Vector 18 Occ=0.000000E+00 E= 5.054095E-01 Symmetry=b1 - MO Center= -7.3E-12, -2.3E-14, -9.6E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -4.612189 1 F px 95 3.440862 2 H px - 92 2.784531 2 H px 111 -2.713951 2 H d 1 - 40 -2.086930 1 F d 1 19 -1.858346 1 F px - 35 -0.580638 1 F d 1 106 -0.481250 2 H d 1 - 60 0.360110 1 F f 1 124 -0.350913 2 H f 1 - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09041566 - - moments of inertia (a.u.) - ------------------ - 2.906631570248 0.000000000000 0.000000000000 - 0.000000000000 2.906631570248 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.711462 -0.375403 -0.375403 0.039344 - - 2 2 0 0 -4.386710 -2.193355 -2.193355 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.386710 -2.193355 -2.193355 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.811150 -2.772328 -2.772328 2.733506 - texas integral default override: limxmem = 30000000 NWChem TDDFT Module ------------------- @@ -3177,63 +823,65 @@ The Zero-Point Energy (Kcal/mol) = 5.82769382 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 4 0 0.93E-01 0.10+100 12.5 - 2 12 0 0.13E-01 0.23E-02 16.7 - 3 20 0 0.50E-02 0.30E-04 16.5 - 4 28 0 0.15E-02 0.38E-05 17.1 - 5 36 0 0.40E-03 0.45E-06 16.8 - 6 44 4 0.88E-04 0.23E-07 16.8 + 1 4 0 0.92E-01 0.10+100 10.9 + 2 12 0 0.13E-01 0.22E-02 12.5 + 3 20 0 0.49E-02 0.29E-04 11.9 + 4 28 0 0.14E-02 0.38E-05 11.9 + 5 36 0 0.40E-03 0.44E-06 12.6 + 6 44 4 0.87E-04 0.22E-07 12.6 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a1 -100.498166563 a.u. + Ground state a1 -100.498138725 a.u. ------------------------------------------------------- - Root 1 singlet b1 0.346619321 a.u. ( 9.4319956 eV) + Root 1 singlet b2 0.347955800 a.u. ( 9.4683631 eV) ------------------------------------------------------- - Transition Moments X 0.37442 Y -0.03749 Z 0.00000 - Oscillator Strength 0.03272 + Transition Moments X 0.21322 Y 0.31221 Z 0.00000 + Oscillator Strength 0.03316 - Occ. 4 b2 --- Virt. 6 a1 -0.09844 X - Occ. 5 b1 --- Virt. 6 a1 0.98305 X - Occ. 5 b1 --- Virt. 7 a1 -0.12140 X - Occ. 5 b1 --- Virt. 10 a1 0.08307 X + Occ. 4 b2 --- Virt. 6 a1 0.81599 X + Occ. 4 b2 --- Virt. 7 a1 -0.09957 X + Occ. 4 b2 --- Virt. 10 a1 -0.06927 X + Occ. 5 b1 --- Virt. 6 a1 -0.55728 X + Occ. 5 b1 --- Virt. 7 a1 0.06800 X ------------------------------------------------------- - Root 2 singlet b2 0.346619321 a.u. ( 9.4319956 eV) + Root 2 singlet b1 0.347955800 a.u. ( 9.4683631 eV) ------------------------------------------------------- - Transition Moments X -0.03749 Y -0.37442 Z 0.00000 - Oscillator Strength 0.03272 + Transition Moments X 0.31221 Y -0.21322 Z 0.00000 + Oscillator Strength 0.03316 - Occ. 4 b2 --- Virt. 6 a1 -0.98305 X - Occ. 4 b2 --- Virt. 7 a1 0.12140 X - Occ. 4 b2 --- Virt. 10 a1 -0.08307 X - Occ. 5 b1 --- Virt. 6 a1 -0.09844 X + Occ. 4 b2 --- Virt. 6 a1 -0.55728 X + Occ. 4 b2 --- Virt. 7 a1 0.06800 X + Occ. 5 b1 --- Virt. 6 a1 -0.81599 X + Occ. 5 b1 --- Virt. 7 a1 0.09957 X + Occ. 5 b1 --- Virt. 10 a1 0.06927 X ------------------------------------------------------- - Root 3 singlet b1 0.440695564 a.u. ( 11.9919416 eV) + Root 3 singlet b2 0.441591393 a.u. ( 12.0163183 eV) ------------------------------------------------------- - Transition Moments X 0.16791 Y 0.01110 Z 0.00000 - Oscillator Strength 0.00832 + Transition Moments X 0.02442 Y 0.16338 Z 0.00000 + Oscillator Strength 0.00803 - Occ. 4 b2 --- Virt. 7 a1 0.06514 X - Occ. 5 b1 --- Virt. 6 a1 0.12425 X - Occ. 5 b1 --- Virt. 7 a1 0.98533 X - Occ. 5 b1 --- Virt. 14 a1 -0.09172 X + Occ. 4 b2 --- Virt. 6 a1 0.12168 X + Occ. 4 b2 --- Virt. 7 a1 0.97685 X + Occ. 4 b2 --- Virt. 14 a1 0.09059 X + Occ. 5 b1 --- Virt. 7 a1 -0.14598 X ------------------------------------------------------- - Root 4 singlet b2 0.440695564 a.u. ( 11.9919416 eV) + Root 4 singlet b1 0.441591393 a.u. ( 12.0163183 eV) ------------------------------------------------------- - Transition Moments X -0.01110 Y 0.16791 Z 0.00000 - Oscillator Strength 0.00832 + Transition Moments X 0.16338 Y -0.02442 Z 0.00000 + Oscillator Strength 0.00803 - Occ. 4 b2 --- Virt. 6 a1 0.12425 X - Occ. 4 b2 --- Virt. 7 a1 0.98533 X - Occ. 4 b2 --- Virt. 14 a1 -0.09172 X - Occ. 5 b1 --- Virt. 7 a1 -0.06514 X + Occ. 4 b2 --- Virt. 7 a1 -0.14598 X + Occ. 5 b1 --- Virt. 6 a1 -0.12168 X + Occ. 5 b1 --- Virt. 7 a1 -0.97685 X + Occ. 5 b1 --- Virt. 14 a1 -0.09059 X Target root = 1 Target symmetry = none - Ground state energy = -100.498166563152 - Excitation energy = 0.346619321291 - Excited state energy = -100.151547241861 + Ground state energy = -100.498138725359 + Excitation energy = 0.347955799957 + Excited state energy = -100.150182925402 Entering Davidson iterations @@ -3241,353 +889,86 @@ The Zero-Point Energy (Kcal/mol) = 5.82769382 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 4 0 0.90E-01 0.10+100 12.8 - 2 12 0 0.25E-01 0.70E-02 15.9 - 3 20 0 0.83E-02 0.11E-03 16.4 - 4 28 0 0.17E-02 0.10E-04 16.5 - 5 36 0 0.42E-03 0.54E-06 16.1 - 6 44 4 0.71E-04 0.25E-07 16.4 + 1 4 0 0.89E-01 0.10+100 10.3 + 2 12 0 0.25E-01 0.69E-02 11.7 + 3 20 0 0.84E-02 0.11E-03 11.8 + 4 28 0 0.17E-02 0.10E-04 12.4 + 5 36 0 0.42E-03 0.54E-06 12.0 + 6 44 4 0.71E-04 0.25E-07 11.9 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a1 -100.498166563 a.u. + Ground state a1 -100.498138725 a.u. ------------------------------------------------------- - Root 1 triplet b1 0.331902088 a.u. ( 9.0315192 eV) + Root 1 triplet b1 0.333526721 a.u. ( 9.0757277 eV) ------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b1 --- Virt. 6 a1 -0.96666 X - Occ. 5 b1 --- Virt. 7 a1 0.18094 X - Occ. 5 b1 --- Virt. 10 a1 -0.14929 X - Occ. 5 b1 --- Virt. 14 a1 -0.06582 X + Occ. 4 b2 --- Virt. 6 a1 0.45797 X + Occ. 4 b2 --- Virt. 7 a1 -0.08458 X + Occ. 4 b2 --- Virt. 10 a1 -0.07103 X + Occ. 5 b1 --- Virt. 6 a1 0.85245 X + Occ. 5 b1 --- Virt. 7 a1 -0.15744 X + Occ. 5 b1 --- Virt. 10 a1 -0.13221 X + Occ. 5 b1 --- Virt. 14 a1 -0.05732 X ------------------------------------------------------- - Root 2 triplet b2 0.331902088 a.u. ( 9.0315192 eV) + Root 2 triplet b2 0.333526721 a.u. ( 9.0757277 eV) ------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 b2 --- Virt. 6 a1 0.96666 X - Occ. 4 b2 --- Virt. 7 a1 -0.18094 X - Occ. 4 b2 --- Virt. 10 a1 0.14929 X - Occ. 4 b2 --- Virt. 14 a1 0.06582 X + Occ. 4 b2 --- Virt. 6 a1 -0.85245 X + Occ. 4 b2 --- Virt. 7 a1 0.15744 X + Occ. 4 b2 --- Virt. 10 a1 0.13221 X + Occ. 4 b2 --- Virt. 14 a1 0.05732 X + Occ. 5 b1 --- Virt. 6 a1 0.45797 X + Occ. 5 b1 --- Virt. 7 a1 -0.08458 X + Occ. 5 b1 --- Virt. 10 a1 -0.07103 X ------------------------------------------------------- - Root 3 triplet b1 0.435841914 a.u. ( 11.8598670 eV) + Root 3 triplet b2 0.436785644 a.u. ( 11.8855472 eV) ------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 b2 --- Virt. 7 a1 0.05645 X - Occ. 5 b1 --- Virt. 6 a1 0.19447 X - Occ. 5 b1 --- Virt. 7 a1 0.96894 X - Occ. 5 b1 --- Virt. 14 a1 -0.12890 X + Occ. 4 b2 --- Virt. 6 a1 -0.17504 X + Occ. 4 b2 --- Virt. 7 a1 -0.88355 X + Occ. 4 b2 --- Virt. 14 a1 -0.11705 X + Occ. 5 b1 --- Virt. 6 a1 -0.07983 X + Occ. 5 b1 --- Virt. 7 a1 -0.40297 X + Occ. 5 b1 --- Virt. 14 a1 -0.05339 X ------------------------------------------------------- - Root 4 triplet b2 0.435841914 a.u. ( 11.8598670 eV) + Root 4 triplet b1 0.436785644 a.u. ( 11.8855472 eV) ------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 b2 --- Virt. 6 a1 0.19447 X - Occ. 4 b2 --- Virt. 7 a1 0.96894 X - Occ. 4 b2 --- Virt. 14 a1 -0.12890 X - Occ. 5 b1 --- Virt. 7 a1 -0.05645 X + Occ. 4 b2 --- Virt. 6 a1 -0.07983 X + Occ. 4 b2 --- Virt. 7 a1 -0.40297 X + Occ. 4 b2 --- Virt. 14 a1 -0.05339 X + Occ. 5 b1 --- Virt. 6 a1 0.17504 X + Occ. 5 b1 --- Virt. 7 a1 0.88355 X + Occ. 5 b1 --- Virt. 14 a1 0.11705 X Target root = 1 Target symmetry = none - Ground state energy = -100.498166563152 - Excitation energy = 0.331902087600 - Excited state energy = -100.166264475552 + Ground state energy = -100.498138725359 + Excitation energy = 0.333526720617 + Excited state energy = -100.164612004742 - Task times cpu: 194.7s wall: 259.8s + Task times cpu: 153.5s wall: 216.5s NWChem Input Module ------------------- - Turning off AUTOSYM since - SYMMETRY directive was detected! - - - ------ - auto-z - ------ - - - Geometry "geometry" -> " " - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 F 9.0000 0.00000000 0.00000000 0.17328795 - 2 H 1.0000 0.00000000 0.00000000 -1.55959155 - - Atomic Mass - ----------- - - F 18.998400 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 5.1936675343 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 0.91700 - - - XYZ format geometry - ------------------- - 2 - geometry - F 0.00000000 0.00000000 0.09170004 - H 0.00000000 0.00000000 -0.82530037 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | a.u. - ------------------------------------------------------------------------------ - 2 H | 1 F | 1.73288 | 1.73288 - ------------------------------------------------------------------------------ - number of included internuclear distances: 1 - ============================================================================== - - - - library name resolved from: environment - library file name is: - - - - Summary of "ao basis" -> "" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - * aug-cc-pvqz on all atoms - - - - - NWChem Geometry Optimization - ---------------------------- - - - maximum gradient threshold (gmax) = 0.000015 - rms gradient threshold (grms) = 0.000010 - maximum cartesian step threshold (xmax) = 0.000060 - rms cartesian step threshold (xrms) = 0.000040 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 5.0E-06 - maximum number of steps (nptopt) = 20 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = autoz - - - ------------------- - Energy Minimization - ------------------- - - - Names of Z-matrix variables - 1 - - Variables with the same non-blank name are constrained to be equal - - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 F 9.0000 0.00000000 0.00000000 0.17328795 - 2 H 1.0000 0.00000000 0.00000000 -1.55959155 - - Atomic Mass - ----------- - - F 18.998400 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 5.1936675343 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - NWChem DFT Module ----------------- - Basis "ao basis" -> "ao basis" (spherical) - ----- - F (Fluorine) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 7.45300000E+04 0.000095 - 1 S 1.11700000E+04 0.000738 - 1 S 2.54300000E+03 0.003858 - 1 S 7.21000000E+02 0.015926 - 1 S 2.35900000E+02 0.054289 - 1 S 8.56000000E+01 0.149513 - 1 S 3.35500000E+01 0.308252 - 1 S 1.39300000E+01 0.394853 - 1 S 5.91500000E+00 0.211031 - - 2 S 7.45300000E+04 -0.000022 - 2 S 1.11700000E+04 -0.000172 - 2 S 2.54300000E+03 -0.000891 - 2 S 7.21000000E+02 -0.003748 - 2 S 2.35900000E+02 -0.012862 - 2 S 8.56000000E+01 -0.038061 - 2 S 3.35500000E+01 -0.086239 - 2 S 1.39300000E+01 -0.155865 - 2 S 5.91500000E+00 -0.110914 - - 3 S 1.84300000E+00 1.000000 - - 4 S 7.12400000E-01 1.000000 - - 5 S 2.63700000E-01 1.000000 - - 6 S 8.59400000E-02 1.000000 - - 7 P 8.03900000E+01 0.006347 - 7 P 1.86300000E+01 0.044204 - 7 P 5.69400000E+00 0.168514 - - 8 P 1.95300000E+00 1.000000 - - 9 P 6.70200000E-01 1.000000 - - 10 P 2.16600000E-01 1.000000 - - 11 P 6.56800000E-02 1.000000 - - 12 D 5.01400000E+00 1.000000 - - 13 D 1.72500000E+00 1.000000 - - 14 D 5.86000000E-01 1.000000 - - 15 D 2.07000000E-01 1.000000 - - 16 F 3.56200000E+00 1.000000 - - 17 F 1.14800000E+00 1.000000 - - 18 F 4.60000000E-01 1.000000 - - 19 G 2.37600000E+00 1.000000 - - 20 G 9.24000000E-01 1.000000 - - H (Hydrogen) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 8.26400000E+01 0.002006 - 1 S 1.24100000E+01 0.015343 - 1 S 2.82400000E+00 0.075579 - - 2 S 7.97700000E-01 1.000000 - - 3 S 2.58100000E-01 1.000000 - - 4 S 8.98900000E-02 1.000000 - - 5 S 2.36300000E-02 1.000000 - - 6 P 2.29200000E+00 1.000000 - - 7 P 8.38000000E-01 1.000000 - - 8 P 2.92000000E-01 1.000000 - - 9 P 8.48000000E-02 1.000000 - - 10 D 2.06200000E+00 1.000000 - - 11 D 6.62000000E-01 1.000000 - - 12 D 1.90000000E-01 1.000000 - - 13 F 1.39700000E+00 1.000000 - - 14 F 3.60000000E-01 1.000000 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - F aug-cc-pvqz 20 80 6s5p4d3f2g - H aug-cc-pvqz 14 46 5s4p3d2f - - texas integral default override: limxmem = 30000000 Caching 1-el integrals @@ -3621,15 +1002,15 @@ The Zero-Point Energy (Kcal/mol) = 5.82769382 Grid Information ---------------- - Grid used for XC integration: fine + Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - F 0.50 70 10.0 590 - H 0.35 60 11.0 590 + F 0.50 49 10.0 434 + H 0.35 45 10.0 434 Grid pruning is: on - Number of quadrature shells: 130 + Number of quadrature shells: 94 Spatial weights used: Erf1 Convergence Information @@ -3655,27 +1036,68 @@ The Zero-Point Energy (Kcal/mol) = 5.82769382 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00E-09 + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -99.91980645 - Loading old vectors from job with title : + #quartets = 5.395E+04 #integrals = 1.155E+06 #direct = 55.3% #cached = 44.7% + Integral file = ./dft_semidirect.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 65534 + Max. records in memory = 0 Max. records in file = 0 + No. of bits per label = 8 No. of bits per value = 32 + Non-variational initial energy + ------------------------------ + + Total energy = -99.903452 + 1-e energy = -149.619763 + 2-e energy = 44.522643 + HOMO = -0.651984 + LUMO = 0.018710 + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- + + !! scf_movecs_sym_adapt: 92 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 90 vectors were symmetry contaminated + Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 Orbital symmetries: - 1 a1 2 a1 3 a1 4 b2 5 b1 - 6 a1 7 a1 8 b1 9 b2 10 a1 + 1 a1 2 a1 3 a1 4 b1 5 b2 + 6 a1 7 a1 8 a1 9 b2 10 b1 11 b1 12 b2 13 a1 14 a1 15 a1 - Time after variat. SCF: 328.7 - Time prior to 1st pass: 328.7 + Time after variat. SCF: 154.8 + +------------------------------------------------------------ +EAF file 0: "./dft_semidirect.aoints.0" size=524288 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 1 0 0 0 0 + data(b): 5.24e+05 0.00e+00 0.00e+00 0.00e+00 + time(s): 5.44e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 9.64e+02 0.00e+00 +------------------------------------------------------------ + + + Parallel integral file used 8 records with 0 large values + + Time prior to 1st pass: 154.8 Integral file = ./dft_semidirect.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 @@ -3683,22 +1105,22 @@ The Zero-Point Energy (Kcal/mol) = 5.82769382 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.773E+05 #integrals = 6.122E+06 #direct = 0.0% #cached =100.0% + #quartets = 1.773E+05 #integrals = 6.115E+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 4 moved= 4 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./dft_semidirect.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 903252 + Max. records in memory = 3 Max. recs in file = 903252 !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 56 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated Memory utilization after 1st SCF pass: @@ -3707,15 +1129,15 @@ File balance: exchanges= 4 moved= 4 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4981281292 -1.06E+02 3.71E-05 1.95E-04 330.4 + d= 0,ls=0.0,diis 1 -100.4622239726 -1.06E+02 6.41E-03 4.74E-01 156.2 !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 56 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated - d= 0,ls=0.0,diis 2 -100.4981354302 -7.30E-06 1.63E-05 2.38E-05 330.7 + d= 0,ls=0.0,diis 2 -100.4539403644 8.28E-03 1.75E-03 6.07E-01 156.5 !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated @@ -3723,23 +1145,15 @@ File balance: exchanges= 4 moved= 4 time= 0.0 !! scf_movecs_sym_adapt: 54 vectors were symmetry contaminated - d= 0,ls=0.0,diis 3 -100.4981353395 9.07E-08 9.26E-06 2.48E-05 331.1 + d= 0,ls=0.0,diis 3 -100.4962057957 -4.23E-02 2.92E-04 3.29E-02 156.7 !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 54 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated - d= 0,ls=0.0,diis 4 -100.4981369346 -1.60E-06 9.14E-07 2.19E-07 331.4 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 52 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -100.4981369495 -1.49E-08 9.58E-08 1.01E-09 331.8 + d= 0,ls=0.0,diis 4 -100.4981154619 -1.91E-03 3.64E-05 3.58E-04 157.0 !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated @@ -3747,173 +1161,189 @@ File balance: exchanges= 4 moved= 4 time= 0.0 !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - d= 0,ls=0.0,diis 6 -100.4981369495 -7.94E-11 5.49E-09 6.17E-12 332.1 + d= 0,ls=0.0,diis 5 -100.4981381748 -2.27E-05 5.83E-06 7.28E-06 157.2 + + !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 54 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -100.4981387244 -5.50E-07 2.45E-07 1.19E-08 157.5 + + !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 52 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -100.4981387253 -8.97E-10 2.67E-08 1.36E-10 157.7 - Total DFT energy = -100.498136949535 - One electron energy = -150.506512818590 - Coulomb energy = 55.644185781589 - Exchange-Corr. energy = -10.829477446832 + Total DFT energy = -100.498138725333 + One electron energy = -150.506484289545 + Coulomb energy = 55.644152933221 + Exchange-Corr. energy = -10.829474903307 Nuclear repulsion energy = 5.193667534298 - Numeric. integr. density = 10.000000073216 + Numeric. integr. density = 10.000002596075 - Total iterative time = 3.4s + Total iterative time = 2.9s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000E+00 E=-2.468047E+01 Symmetry=a1 - MO Center= 3.3E-20, -9.5E-20, 9.2E-02, r^2= 1.2E-02 + Vector 1 Occ=2.000000E+00 E=-2.468046E+01 Symmetry=a1 + MO Center= -4.5E-19, 9.5E-20, 9.2E-02, r^2= 1.2E-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.996420 1 F s + 1 -0.996420 1 F s Vector 2 Occ=2.000000E+00 E=-1.210672E+00 Symmetry=a1 - MO Center= 6.8E-16, 3.5E-17, -5.4E-02, r^2= 3.7E-01 + MO Center= -2.7E-16, -8.1E-16, -5.4E-02, r^2= 3.7E-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.515376 1 F s 2 -0.324563 1 F s - 3 -0.280845 1 F s 5 -0.264067 1 F s + 4 0.515375 1 F s 2 0.324563 1 F s + 3 0.280845 1 F s 5 0.264064 1 F s - Vector 3 Occ=2.000000E+00 E=-5.605281E-01 Symmetry=a1 - MO Center= 5.3E-16, 1.4E-15, 2.4E-02, r^2= 5.9E-01 + Vector 3 Occ=2.000000E+00 E=-5.605288E-01 Symmetry=a1 + MO Center= -3.5E-16, -8.9E-16, 2.4E-02, r^2= 5.9E-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.333772 1 F pz 12 0.294338 1 F pz - 5 0.196504 1 F s 83 -0.182491 2 H s - 4 0.178215 1 F s 9 0.171798 1 F pz - 18 0.169552 1 F pz 82 -0.151825 2 H s + 15 -0.333770 1 F pz 12 -0.294339 1 F pz + 5 -0.196507 1 F s 83 0.182494 2 H s + 4 -0.178217 1 F s 9 -0.171799 1 F pz + 18 -0.169550 1 F pz 82 0.151827 2 H s - Vector 4 Occ=2.000000E+00 E=-4.245875E-01 Symmetry=b1 - MO Center= -1.1E-15, 8.5E-33, 6.3E-02, r^2= 5.0E-01 + Vector 4 Occ=2.000000E+00 E=-4.245874E-01 Symmetry=b2 + MO Center= -6.1E-31, 1.8E-15, 6.3E-02, r^2= 5.0E-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.410940 1 F py 11 -0.345668 1 F py + 17 -0.261755 1 F py 8 -0.201559 1 F py + + Vector 5 Occ=2.000000E+00 E=-4.245874E-01 Symmetry=b1 + MO Center= 5.9E-16, -2.0E-31, 6.3E-02, r^2= 5.0E-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -0.410940 1 F px 10 -0.345668 1 F px 16 -0.261755 1 F px 7 -0.201559 1 F px - Vector 5 Occ=2.000000E+00 E=-4.245875E-01 Symmetry=b2 - MO Center= -3.8E-34, -1.4E-15, 6.3E-02, r^2= 5.0E-01 + Vector 6 Occ=0.000000E+00 E=-2.617886E-02 Symmetry=a1 + MO Center= -2.4E-30, -2.2E-30, -1.2E+00, r^2= 6.4E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -0.410940 1 F py 11 -0.345668 1 F py - 17 -0.261755 1 F py 8 -0.201559 1 F py + 85 0.775020 2 H s 83 0.232096 2 H s + 97 -0.210044 2 H pz 5 -0.188515 1 F s + 18 0.151953 1 F pz - Vector 6 Occ=0.000000E+00 E=-2.617571E-02 Symmetry=a1 - MO Center= 8.3E-16, 1.5E-15, -1.2E+00, r^2= 6.4E+00 + Vector 7 Occ=0.000000E+00 E= 6.194331E-02 Symmetry=a1 + MO Center= 7.1E-30, 2.8E-33, 3.5E-02, r^2= 1.1E+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -0.774922 2 H s 83 -0.231840 2 H s - 97 0.210167 2 H pz 5 0.188331 1 F s - 18 -0.151805 1 F pz + 6 -7.210091 1 F s 84 6.069699 2 H s + 97 2.401057 2 H pz 5 -1.739361 1 F s + 21 1.643032 1 F pz 83 1.641862 2 H s + 85 1.302413 2 H s 18 1.029481 1 F pz + 94 0.929057 2 H pz 110 0.255283 2 H d 0 - Vector 7 Occ=0.000000E+00 E= 6.194906E-02 Symmetry=a1 - MO Center= 4.1E-30, 2.1E-31, 3.5E-02, r^2= 1.1E+01 + Vector 8 Occ=0.000000E+00 E= 1.043817E-01 Symmetry=b1 + MO Center= -2.1E-17, -2.2E-31, -9.8E-02, r^2= 6.1E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -7.210138 1 F s 84 6.070096 2 H s - 97 2.401095 2 H pz 5 -1.739182 1 F s - 21 1.643206 1 F pz 83 1.641464 2 H s - 85 1.302310 2 H s 18 1.029267 1 F pz - 94 0.928970 2 H pz 110 0.255302 2 H d 0 + 19 -1.015265 1 F px 16 0.558277 1 F px + 92 -0.219975 2 H px 95 -0.210393 2 H px + 13 0.160842 1 F px - Vector 8 Occ=0.000000E+00 E= 1.043817E-01 Symmetry=b2 - MO Center= -7.3E-32, -1.6E-15, -9.8E-02, r^2= 6.1E+00 + Vector 9 Occ=0.000000E+00 E= 1.043817E-01 Symmetry=b2 + MO Center= 4.2E-32, -1.8E-17, -9.8E-02, r^2= 6.1E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.015271 1 F py 17 -0.558270 1 F py - 93 0.219969 2 H py 96 0.210386 2 H py - 14 -0.160841 1 F py + 20 -1.015265 1 F py 17 0.558277 1 F py + 93 -0.219975 2 H py 96 -0.210393 2 H py + 14 0.160842 1 F py - Vector 9 Occ=0.000000E+00 E= 1.043817E-01 Symmetry=b1 - MO Center= -1.2E-15, -5.1E-32, -9.8E-02, r^2= 6.1E+00 + Vector 10 Occ=0.000000E+00 E= 1.062198E-01 Symmetry=a1 + MO Center= -1.8E-32, 2.2E-31, -3.1E-01, r^2= 9.4E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.015271 1 F px 16 -0.558270 1 F px - 92 0.219969 2 H px 95 0.210386 2 H px - 13 -0.160841 1 F px + 84 5.025192 2 H s 6 -2.926027 1 F s + 21 1.844810 1 F pz 83 -1.164405 2 H s + 85 -0.896621 2 H s 97 0.852153 2 H pz + 18 -0.550206 1 F pz 39 0.189219 1 F d 0 + 110 0.172111 2 H d 0 91 -0.167292 2 H pz - Vector 10 Occ=0.000000E+00 E= 1.062245E-01 Symmetry=a1 - MO Center= 3.4E-30, 2.3E-30, -3.1E-01, r^2= 9.4E+00 + Vector 11 Occ=0.000000E+00 E= 1.711753E-01 Symmetry=b1 + MO Center= 5.4E-17, 2.2E-32, -2.3E-01, r^2= 7.6E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 -5.024772 2 H s 6 2.925562 1 F s - 21 -1.844696 1 F pz 83 1.164332 2 H s - 85 0.896775 2 H s 97 -0.851930 2 H pz - 18 0.550164 1 F pz 39 -0.189205 1 F d 0 - 110 -0.172079 2 H d 0 91 0.167284 2 H pz + 95 3.013381 2 H px 19 -2.363951 1 F px + 16 -1.508659 1 F px 92 1.025657 2 H px + 111 -0.753767 2 H d 1 40 -0.667076 1 F d 1 + 35 -0.168565 1 F d 1 106 -0.165625 2 H d 1 - Vector 11 Occ=0.000000E+00 E= 1.711754E-01 Symmetry=b1 - MO Center= 5.8E-16, 6.4E-31, -2.3E-01, r^2= 7.6E+00 + Vector 12 Occ=0.000000E+00 E= 1.711753E-01 Symmetry=b2 + MO Center= -3.8E-32, -9.0E-17, -2.3E-01, r^2= 7.6E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 -3.013377 2 H px 19 2.363947 1 F px - 16 1.508649 1 F px 92 -1.025648 2 H px - 111 0.753762 2 H d 1 40 0.667072 1 F d 1 - 35 0.168563 1 F d 1 106 0.165624 2 H d 1 + 96 3.013381 2 H py 20 -2.363951 1 F py + 17 -1.508659 1 F py 93 1.025657 2 H py + 109 0.753767 2 H d -1 38 0.667076 1 F d -1 + 33 0.168565 1 F d -1 104 0.165625 2 H d -1 - Vector 12 Occ=0.000000E+00 E= 1.711754E-01 Symmetry=b2 - MO Center= -1.4E-31, -1.5E-16, -2.3E-01, r^2= 7.6E+00 + Vector 13 Occ=0.000000E+00 E= 1.803379E-01 Symmetry=a1 + MO Center= -6.4E-31, 1.7E-31, -2.5E-01, r^2= 7.5E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 3.013377 2 H py 20 -2.363947 1 F py - 17 -1.508649 1 F py 93 1.025648 2 H py - 109 0.753762 2 H d -1 38 0.667072 1 F d -1 - 33 0.168563 1 F d -1 104 0.165624 2 H d -1 + 83 3.261444 2 H s 18 2.368188 1 F pz + 97 -2.366060 2 H pz 21 2.029403 1 F pz + 6 -1.770903 1 F s 39 -1.000399 1 F d 0 + 110 -0.743336 2 H d 0 4 0.481245 1 F s + 82 0.340554 2 H s 5 -0.339246 1 F s - Vector 13 Occ=0.000000E+00 E= 1.803382E-01 Symmetry=a1 - MO Center= -9.0E-31, -6.2E-32, -2.5E-01, r^2= 7.5E+00 + Vector 14 Occ=0.000000E+00 E= 2.646232E-01 Symmetry=a1 + MO Center= 2.8E-15, -1.8E-15, -4.0E-01, r^2= 8.2E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -3.261372 2 H s 18 -2.368144 1 F pz - 97 2.366095 2 H pz 21 -2.029365 1 F pz - 6 1.770765 1 F s 39 1.000390 1 F d 0 - 110 0.743341 2 H d 0 4 -0.481248 1 F s - 82 -0.340547 2 H s 5 0.339180 1 F s + 6 -18.556964 1 F s 84 16.788090 2 H s + 97 5.541574 2 H pz 83 5.404877 2 H s + 5 -4.844769 1 F s 18 3.469230 1 F pz + 21 2.788087 1 F pz 94 2.323623 2 H pz + 85 1.075150 2 H s 15 0.708048 1 F pz - Vector 14 Occ=0.000000E+00 E= 2.646258E-01 Symmetry=a1 - MO Center= 4.7E-16, 8.6E-16, -4.0E-01, r^2= 8.2E+00 + Vector 15 Occ=0.000000E+00 E= 4.412961E-01 Symmetry=a1 + MO Center= 1.7E-14, -1.5E-15, -1.9E-01, r^2= 5.3E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -18.557056 1 F s 84 16.788147 2 H s - 97 5.541585 2 H pz 83 5.404778 2 H s - 5 -4.844679 1 F s 18 3.469193 1 F pz - 21 2.788106 1 F pz 94 2.323593 2 H pz - 85 1.075193 2 H s 15 0.708033 1 F pz + 84 13.413067 2 H s 6 -11.994879 1 F s + 21 3.205866 1 F pz 97 2.206613 2 H pz + 83 -1.602018 2 H s 4 0.621987 1 F s + 18 0.615883 1 F pz 39 -0.451887 1 F d 0 + 15 -0.419881 1 F pz 94 0.295023 2 H pz - Vector 15 Occ=0.000000E+00 E= 4.412967E-01 Symmetry=a1 - MO Center= 9.7E-15, 3.3E-15, -1.9E-01, r^2= 5.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 -13.412873 2 H s 6 11.994663 1 F s - 21 -3.205837 1 F pz 97 -2.206541 2 H pz - 83 1.602079 2 H s 4 -0.621993 1 F s - 18 -0.615853 1 F pz 39 0.451886 1 F d 0 - 15 0.419891 1 F pz 94 -0.294984 2 H pz - - Vector 16 Occ=0.000000E+00 E= 4.567776E-01 Symmetry=a1 - MO Center= -3.5E-17, 1.4E-16, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 -0.785053 2 H d 2 41 -0.347961 1 F d 2 - - Vector 17 Occ=0.000000E+00 E= 4.567776E-01 Symmetry=a2 - MO Center= -1.3E-16, 1.4E-15, -5.2E-01, r^2= 2.8E+00 + Vector 16 Occ=0.000000E+00 E= 4.567775E-01 Symmetry=a2 + MO Center= 2.9E-15, 9.8E-16, -5.2E-01, r^2= 2.8E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 0.785053 2 H d -2 37 0.347960 1 F d -2 - Vector 18 Occ=0.000000E+00 E= 5.055268E-01 Symmetry=b1 - MO Center= -8.9E-15, 1.1E-16, -9.6E-01, r^2= 4.9E+00 + Vector 17 Occ=0.000000E+00 E= 4.567775E-01 Symmetry=a1 + MO Center= -1.0E-17, 5.0E-16, -5.2E-01, r^2= 2.8E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.647507 1 F px 95 -3.456634 2 H px - 92 -2.820851 2 H px 111 2.717130 2 H d 1 - 40 2.088017 1 F d 1 19 1.868546 1 F px - 35 0.588915 1 F d 1 106 0.486937 2 H d 1 - 60 -0.360661 1 F f 1 124 0.348693 2 H f 1 + 112 -0.785049 2 H d 2 41 -0.347965 1 F d 2 + + Vector 18 Occ=0.000000E+00 E= 5.055255E-01 Symmetry=b2 + MO Center= -7.8E-16, 1.9E-15, -9.6E-01, r^2= 4.9E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -4.647527 1 F py 96 3.456639 2 H py + 93 2.820871 2 H py 109 2.717139 2 H d -1 + 38 2.088026 1 F d -1 20 -1.868548 1 F py + 33 0.588920 1 F d -1 104 0.486941 2 H d -1 + 58 -0.360664 1 F f -1 122 0.348695 2 H f -1 center of mass @@ -3935,1939 +1365,18 @@ File balance: exchanges= 4 moved= 4 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.708216 -0.354108 -0.354108 0.000000 + 1 0 0 1 -0.708218 -0.354109 -0.354109 0.000000 - 2 2 0 0 -4.382550 -2.191275 -2.191275 0.000000 + 2 2 0 0 -4.382551 -2.191276 -2.191276 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.382550 -2.191275 -2.191275 0.000000 + 2 0 2 0 -4.382551 -2.191276 -2.191276 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.815592 -2.759088 -2.759088 2.702584 + 2 0 0 2 -2.815588 -2.759086 -2.759086 2.702584 - Parallel integral file used 145 records with 0 large values + Parallel integral file used 143 records with 0 large values - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 F 0.000000 0.000000 0.173288 0.000000 0.000000 -0.006048 - 2 H 0.000000 0.000000 -1.559592 0.000000 0.000000 0.006048 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.07 | 5.27 | - ---------------------------------------- - | WALL | 0.09 | 5.16 | - ---------------------------------------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -100.49813695 0.0E+00 0.00605 0.00605 0.00000 0.00000 428.9 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.91700 -0.00605 - - NWChem DFT Module - ----------------- - - - texas integral default override: limxmem = 30000000 - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 126 - number of shells: 34 - Convergence on energy requested: 1.00E-08 - Convergence on density requested: 1.00E-07 - Convergence on gradient requested: 1.00E-07 - - XC Information - -------------- - B3LYP Method XC Potentia - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functiona 0.800 local - Becke 1988 Exchange Functiona 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 - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - F 0.50 70 10.0 590 - H 0.35 60 11.0 590 - Grid pruning is: on - Number of quadrature shells: 130 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 a1 4 b1 5 b2 - 6 a1 7 a1 8 b2 9 b1 10 a1 - 11 b1 12 b2 13 a1 14 a1 15 a1 - - Time after variat. SCF: 338.8 - Time prior to 1st pass: 338.8 - - Integral file = ./dft_semidirect.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 780 Max. records in file = 0 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.773E+05 #integrals = 6.122E+06 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 2 moved= 2 time= 0.0 - - - Grid_pts file = ./dft_semidirect.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 903252 - - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 0 - Stack Space remaining (MW): 91.75 91749691 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4981577312 -1.06E+02 3.70E-05 1.97E-04 340.4 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -100.4981650600 -7.33E-06 1.63E-05 2.35E-05 340.7 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 56 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -100.4981649343 1.26E-07 9.30E-06 2.51E-05 341.1 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 52 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -100.4981665481 -1.61E-06 9.17E-07 2.20E-07 341.4 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 54 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -100.4981665631 -1.50E-08 9.60E-08 1.01E-09 341.8 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 52 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 6 -100.4981665631 -7.87E-11 5.58E-09 6.52E-12 342.1 - - - Total DFT energy = -100.498166563137 - One electron energy = -150.456867323211 - Coulomb energy = 55.621102699033 - Exchange-Corr. energy = -10.826762071749 - Nuclear repulsion energy = 5.164360132789 - - Numeric. integr. density = 10.000000089425 - - Total iterative time = 3.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000E+00 E=-2.468057E+01 Symmetry=a1 - MO Center= -2.4E-19, -1.2E-19, 9.4E-02, r^2= 1.2E-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996399 1 F s - - Vector 2 Occ=2.000000E+00 E=-1.208991E+00 Symmetry=a1 - MO Center= -3.5E-16, -9.3E-18, -5.0E-02, r^2= 3.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.516199 1 F s 2 0.324809 1 F s - 3 0.281056 1 F s 5 0.264921 1 F s - - Vector 3 Occ=2.000000E+00 E=-5.593084E-01 Symmetry=a1 - MO Center= -2.1E-16, 1.6E-16, 2.3E-02, r^2= 5.9E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.334047 1 F pz 12 -0.294151 1 F pz - 5 -0.194164 1 F s 83 0.182124 2 H s - 4 -0.176623 1 F s 9 -0.171677 1 F pz - 18 -0.170073 1 F pz 82 0.151881 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.241179E-01 Symmetry=b1 - MO Center= 4.2E-16, -2.7E-32, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.411002 1 F px 10 -0.345679 1 F px - 16 -0.262089 1 F px 7 -0.201575 1 F px - - Vector 5 Occ=2.000000E+00 E=-4.241179E-01 Symmetry=b2 - MO Center= 2.5E-32, -7.4E-17, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.411002 1 F py 11 0.345679 1 F py - 17 0.262089 1 F py 8 0.201575 1 F py - - Vector 6 Occ=0.000000E+00 E=-2.675645E-02 Symmetry=a1 - MO Center= 3.0E-15, 1.1E-14, -1.2E+00, r^2= 6.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 0.766944 2 H s 83 0.228189 2 H s - 97 -0.214257 2 H pz 5 -0.183515 1 F s - - Vector 7 Occ=0.000000E+00 E= 6.152838E-02 Symmetry=a1 - MO Center= 1.2E-16, -1.1E-16, 2.6E-02, r^2= 1.1E+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.097781 1 F s 84 -5.949002 2 H s - 97 -2.378915 2 H pz 5 1.710369 1 F s - 21 -1.620102 1 F pz 83 -1.615787 2 H s - 85 -1.310743 2 H s 18 -1.021340 1 F pz - 94 -0.920365 2 H pz 110 -0.253743 2 H d 0 - - Vector 8 Occ=0.000000E+00 E= 1.043564E-01 Symmetry=b2 - MO Center= -1.1E-30, -1.0E-14, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.007700 1 F py 17 -0.557115 1 F py - 96 0.219121 2 H py 93 0.217356 2 H py - 14 -0.158361 1 F py - - Vector 9 Occ=0.000000E+00 E= 1.043564E-01 Symmetry=b1 - MO Center= -2.1E-15, -1.5E-31, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.007700 1 F px 16 -0.557115 1 F px - 95 0.219121 2 H px 92 0.217356 2 H px - 13 -0.158361 1 F px - - Vector 10 Occ=0.000000E+00 E= 1.057098E-01 Symmetry=a1 - MO Center= -1.9E-30, 1.9E-30, -3.0E-01, r^2= 9.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 -5.114494 2 H s 6 3.039028 1 F s - 21 -1.864963 1 F pz 83 1.102072 2 H s - 97 -0.900831 2 H pz 85 0.881458 2 H s - 18 0.515738 1 F pz 39 -0.183966 1 F d 0 - 110 -0.178596 2 H d 0 91 0.163192 2 H pz - - Vector 11 Occ=0.000000E+00 E= 1.710246E-01 Symmetry=b1 - MO Center= -1.1E-15, -8.4E-31, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 -2.994092 2 H px 19 2.353824 1 F px - 16 1.486368 1 F px 92 -1.008526 2 H px - 111 0.749240 2 H d 1 40 0.663311 1 F d 1 - 35 0.164110 1 F d 1 106 0.162492 2 H d 1 - - Vector 12 Occ=0.000000E+00 E= 1.710246E-01 Symmetry=b2 - MO Center= -2.2E-32, -5.2E-17, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 -2.994092 2 H py 20 2.353824 1 F py - 17 1.486368 1 F py 93 -1.008526 2 H py - 109 -0.749240 2 H d -1 38 -0.663311 1 F d -1 - 33 -0.164110 1 F d -1 104 -0.162492 2 H d -1 - - Vector 13 Occ=0.000000E+00 E= 1.803225E-01 Symmetry=a1 - MO Center= -3.9E-31, 2.1E-31, -2.5E-01, r^2= 7.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 -3.208491 2 H s 97 2.352282 2 H pz - 18 -2.330099 1 F pz 21 -2.020479 1 F pz - 6 1.756726 1 F s 39 0.995008 1 F d 0 - 110 0.739771 2 H d 0 4 -0.480478 1 F s - 82 -0.332147 2 H s 5 0.296801 1 F s - - Vector 14 Occ=0.000000E+00 E= 2.637371E-01 Symmetry=a1 - MO Center= 1.1E-29, -9.1E-30, -3.9E-01, r^2= 8.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 18.341874 1 F s 84 -16.545011 2 H s - 97 -5.505953 2 H pz 83 -5.355490 2 H s - 5 4.773142 1 F s 18 -3.457485 1 F pz - 21 -2.764571 1 F pz 94 -2.304272 2 H pz - 85 -1.080666 2 H s 15 -0.703457 1 F pz - - Vector 15 Occ=0.000000E+00 E= 4.397656E-01 Symmetry=a1 - MO Center= -4.9E-15, 9.7E-16, -2.0E-01, r^2= 5.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 13.536507 2 H s 6 -12.103898 1 F s - 21 3.219692 1 F pz 97 2.286445 2 H pz - 83 -1.547019 2 H s 18 0.636163 1 F pz - 4 0.601304 1 F s 39 -0.443977 1 F d 0 - 15 -0.405164 1 F pz 94 0.345320 2 H pz - - Vector 16 Occ=0.000000E+00 E= 4.567085E-01 Symmetry=a1 - MO Center= -1.4E-15, -4.6E-16, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 -0.781823 2 H d 2 41 -0.352365 1 F d 2 - - Vector 17 Occ=0.000000E+00 E= 4.567085E-01 Symmetry=a2 - MO Center= 1.8E-15, -1.0E-15, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.781824 2 H d -2 37 0.352365 1 F d -2 - - Vector 18 Occ=0.000000E+00 E= 5.054096E-01 Symmetry=b2 - MO Center= -2.3E-16, -1.0E-15, -9.6E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -4.612196 1 F py 96 3.440865 2 H py - 93 2.784538 2 H py 109 2.713952 2 H d -1 - 38 2.086931 1 F d -1 20 -1.858348 1 F py - 33 0.580640 1 F d -1 104 0.481251 2 H d -1 - 58 -0.360111 1 F f -1 122 0.350913 2 H f -1 - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09041475 - - moments of inertia (a.u.) - ------------------ - 2.906624867702 0.000000000000 0.000000000000 - 0.000000000000 2.906624867702 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.711461 -0.375399 -0.375399 0.039336 - - 2 2 0 0 -4.386709 -2.193355 -2.193355 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.386709 -2.193355 -2.193355 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.811151 -2.772325 -2.772325 2.733500 - - - Parallel integral file used 144 records with 0 large values - - Line search: - step= 1.00 grad=-5.9E-05 hess= 3.0E-05 energy= -100.498167 mode=accept - new step= 1.00 predicted energy= -100.498167 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 F 9.0000 0.00000000 0.00000000 0.17820494 - 2 H 1.0000 0.00000000 0.00000000 -1.56450854 - - Atomic Mass - ----------- - - F 18.998400 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 5.1643601328 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0393359053 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -100.498166563137 - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 F 0.000000 0.000000 0.178205 0.000000 0.000000 -0.000011 - 2 H 0.000000 0.000000 -1.564509 0.000000 0.000000 0.000010 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.06 | 5.26 | - ---------------------------------------- - | WALL | 0.10 | 5.13 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -100.49816656 -3.0E-05 0.00001 0.00001 0.00284 0.00492 439.1 - ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.92220 -0.00001 - - NWChem DFT Module - ----------------- - - - texas integral default override: limxmem = 30000000 - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 126 - number of shells: 34 - Convergence on energy requested: 1.00E-08 - Convergence on density requested: 1.00E-07 - Convergence on gradient requested: 1.00E-07 - - XC Information - -------------- - B3LYP Method XC Potentia - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functiona 0.800 local - Becke 1988 Exchange Functiona 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 - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - F 0.50 70 10.0 590 - H 0.35 60 11.0 590 - Grid pruning is: on - Number of quadrature shells: 130 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 a1 4 b1 5 b2 - 6 a1 7 a1 8 b2 9 b1 10 a1 - 11 b1 12 b2 13 a1 14 a1 15 a1 - - Time after variat. SCF: 348.8 - Time prior to 1st pass: 348.8 - - Integral file = ./dft_semidirect.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 780 Max. records in file = 0 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.773E+05 #integrals = 6.122E+06 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 4 moved= 4 time= 0.0 - - - Grid_pts file = ./dft_semidirect.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 903252 - - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 0 - Stack Space remaining (MW): 91.75 91749691 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4981665632 -1.06E+02 6.56E-08 6.16E-10 350.4 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -100.4981665632 -2.24E-11 2.93E-08 7.69E-11 350.8 - - - Total DFT energy = -100.498166563238 - One electron energy = -150.456767011069 - Coulomb energy = 55.621047750898 - Exchange-Corr. energy = -10.826755476420 - Nuclear repulsion energy = 5.164308173354 - - Numeric. integr. density = 10.000000089445 - - Total iterative time = 1.9s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000E+00 E=-2.468057E+01 Symmetry=a1 - MO Center= 2.0E-19, -1.4E-19, 9.4E-02, r^2= 1.2E-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996399 1 F s - - Vector 2 Occ=2.000000E+00 E=-1.208989E+00 Symmetry=a1 - MO Center= 1.4E-16, -4.7E-16, -5.0E-02, r^2= 3.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.516201 1 F s 2 0.324809 1 F s - 3 0.281057 1 F s 5 0.264922 1 F s - - Vector 3 Occ=2.000000E+00 E=-5.593071E-01 Symmetry=a1 - MO Center= 1.1E-15, -6.4E-16, 2.3E-02, r^2= 5.9E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.334048 1 F pz 12 0.294151 1 F pz - 5 0.194160 1 F s 83 -0.182123 2 H s - 4 0.176620 1 F s 9 0.171676 1 F pz - 18 0.170073 1 F pz 82 -0.151881 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.241181E-01 Symmetry=b1 - MO Center= -1.2E-15, 3.0E-31, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.411002 1 F px 10 0.345679 1 F px - 16 0.262089 1 F px 7 0.201575 1 F px - - Vector 5 Occ=2.000000E+00 E=-4.241181E-01 Symmetry=b2 - MO Center= -1.4E-31, 9.6E-16, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.411002 1 F py 11 -0.345679 1 F py - 17 -0.262089 1 F py 8 -0.201575 1 F py - - Vector 6 Occ=0.000000E+00 E=-2.675760E-02 Symmetry=a1 - MO Center= -2.2E-14, -8.2E-16, -1.2E+00, r^2= 6.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 -0.766929 2 H s 83 -0.228182 2 H s - 97 0.214264 2 H pz 5 0.183506 1 F s - - Vector 7 Occ=0.000000E+00 E= 6.152753E-02 Symmetry=a1 - MO Center= -2.6E-15, -6.1E-15, 2.6E-02, r^2= 1.1E+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.097572 1 F s 84 -5.948778 2 H s - 97 -2.378872 2 H pz 5 1.710316 1 F s - 21 -1.620059 1 F pz 83 -1.615739 2 H s - 85 -1.310759 2 H s 18 -1.021325 1 F pz - 94 -0.920348 2 H pz 110 -0.253740 2 H d 0 - - Vector 8 Occ=0.000000E+00 E= 1.043562E-01 Symmetry=b2 - MO Center= -2.8E-30, 2.6E-15, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -1.007687 1 F py 17 0.557113 1 F py - 96 -0.219137 2 H py 93 -0.217352 2 H py - 14 0.158357 1 F py - - Vector 9 Occ=0.000000E+00 E= 1.043562E-01 Symmetry=b1 - MO Center= 2.0E-14, -2.0E-29, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.007687 1 F px 16 -0.557113 1 F px - 95 0.219137 2 H px 92 0.217352 2 H px - 13 -0.158357 1 F px - - Vector 10 Occ=0.000000E+00 E= 1.057088E-01 Symmetry=a1 - MO Center= 6.5E-30, -1.0E-29, -3.0E-01, r^2= 9.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 5.114655 2 H s 6 -3.039233 1 F s - 21 1.865000 1 F pz 83 -1.101960 2 H s - 97 0.900920 2 H pz 85 -0.881429 2 H s - 18 -0.515677 1 F pz 39 0.183956 1 F d 0 - 110 0.178608 2 H d 0 91 -0.163184 2 H pz - - Vector 11 Occ=0.000000E+00 E= 1.710243E-01 Symmetry=b1 - MO Center= 4.4E-15, -8.5E-31, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 2.994057 2 H px 19 -2.353806 1 F px - 16 -1.486328 1 F px 92 1.008495 2 H px - 111 -0.749231 2 H d 1 40 -0.663304 1 F d 1 - 35 -0.164102 1 F d 1 106 -0.162486 2 H d 1 - - Vector 12 Occ=0.000000E+00 E= 1.710243E-01 Symmetry=b2 - MO Center= 5.0E-31, 4.9E-15, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 2.994057 2 H py 20 -2.353806 1 F py - 17 -1.486328 1 F py 93 1.008495 2 H py - 109 0.749231 2 H d -1 38 0.663304 1 F d -1 - 33 0.164102 1 F d -1 104 0.162486 2 H d -1 - - Vector 13 Occ=0.000000E+00 E= 1.803224E-01 Symmetry=a1 - MO Center= -2.9E-30, 1.2E-30, -2.5E-01, r^2= 7.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 -3.208396 2 H s 97 2.352257 2 H pz - 18 -2.330030 1 F pz 21 -2.020464 1 F pz - 6 1.756701 1 F s 39 0.994998 1 F d 0 - 110 0.739764 2 H d 0 4 -0.480476 1 F s - 82 -0.332132 2 H s 5 0.296726 1 F s - - Vector 14 Occ=0.000000E+00 E= 2.637354E-01 Symmetry=a1 - MO Center= -3.2E-32, 2.7E-29, -3.9E-01, r^2= 8.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -18.341487 1 F s 84 16.544572 2 H s - 97 5.505888 2 H pz 83 5.355402 2 H s - 5 -4.773014 1 F s 18 3.457463 1 F pz - 21 2.764528 1 F pz 94 2.304237 2 H pz - 85 1.080676 2 H s 15 0.703448 1 F pz - - Vector 15 Occ=0.000000E+00 E= 4.397628E-01 Symmetry=a1 - MO Center= -7.7E-15, -1.5E-14, -2.0E-01, r^2= 5.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 13.536730 2 H s 6 -12.104095 1 F s - 21 3.219717 1 F pz 97 2.286588 2 H pz - 83 -1.546921 2 H s 18 0.636200 1 F pz - 4 0.601267 1 F s 39 -0.443962 1 F d 0 - 15 -0.405138 1 F pz 94 0.345410 2 H pz - - Vector 16 Occ=0.000000E+00 E= 4.567083E-01 Symmetry=a1 - MO Center= 1.3E-15, -8.7E-16, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 0.781817 2 H d 2 41 0.352373 1 F d 2 - - Vector 17 Occ=0.000000E+00 E= 4.567083E-01 Symmetry=a2 - MO Center= 1.7E-15, -1.1E-15, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.781818 2 H d -2 37 0.352373 1 F d -2 - - Vector 18 Occ=0.000000E+00 E= 5.054093E-01 Symmetry=b1 - MO Center= 5.1E-15, 5.0E-16, -9.6E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -4.612133 1 F px 95 3.440837 2 H px - 92 2.784474 2 H px 111 -2.713946 2 H d 1 - 40 -2.086929 1 F d 1 19 -1.858329 1 F px - 35 -0.580626 1 F d 1 106 -0.481241 2 H d 1 - 60 0.360110 1 F f 1 124 -0.350917 2 H f 1 - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09042264 - - moments of inertia (a.u.) - ------------------ - 2.906683356600 0.000000000000 0.000000000000 - 0.000000000000 2.906683356600 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.711469 -0.375438 -0.375438 0.039406 - - 2 2 0 0 -4.386712 -2.193356 -2.193356 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.386712 -2.193356 -2.193356 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.811136 -2.772346 -2.772346 2.733556 - - - Parallel integral file used 145 records with 0 large values - - Line search: - step= 1.00 grad=-1.9E-10 hess= 8.8E-11 energy= -100.498167 mode=accept - new step= 1.00 predicted energy= -100.498167 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 F 9.0000 0.00000000 0.00000000 0.17821371 - 2 H 1.0000 0.00000000 0.00000000 -1.56451731 - - Atomic Mass - ----------- - - F 18.998400 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 5.1643081734 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0394060409 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -100.498166563238 - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 F 0.000000 0.000000 0.178214 0.000000 0.000000 0.000000 - 2 H 0.000000 0.000000 -1.564517 0.000000 0.000000 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.06 | 5.24 | - ---------------------------------------- - | WALL | 0.09 | 5.05 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -100.49816656 -1.0E-10 0.00000 0.00000 0.00001 0.00001 447.8 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.92221 0.00000 - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -100.49816656 -1.0E-10 0.00000 0.00000 0.00001 0.00001 447.8 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.92221 0.00000 - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 F 9.0000 0.00000000 0.00000000 0.17821371 - 2 H 1.0000 0.00000000 0.00000000 -1.56451731 - - Atomic Mass - ----------- - - F 18.998400 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 5.1643081734 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0394060409 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - Final and change from initial internal coordinates - -------------------------------------------------- - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Change - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.92221 0.00521 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | a.u. - ------------------------------------------------------------------------------ - 2 H | 1 F | 1.74273 | 1.74273 - ------------------------------------------------------------------------------ - number of included internuclear distances: 1 - ============================================================================== - - - - - Task times cpu: 28.5s wall: 29.1s - - - NWChem Input Module - ------------------- - - - - - NWChem Nuclear Hessian and Frequency Analysis - --------------------------------------------- - - - - NWChem Analytic Hessian - ----------------------- - - NWChem DFT Module - ----------------- - - - texas integral default override: limxmem = 30000000 - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 126 - number of shells: 34 - Convergence on energy requested: 1.00E-08 - Convergence on density requested: 1.00E-07 - Convergence on gradient requested: 1.00E-07 - - XC Information - -------------- - B3LYP Method XC Potentia - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functiona 0.800 local - Becke 1988 Exchange Functiona 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 - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - F 0.50 70 10.0 590 - H 0.35 60 11.0 590 - Grid pruning is: on - Number of quadrature shells: 130 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-09 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 357.3 - Time prior to 1st pass: 357.3 - - Grid_pts file = ./dft_semidirect.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 903252 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 39.26 39256198 - Stack Space remaining (MW): 91.75 91749691 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4981665632 -1.06E+02 3.93E-08 8.02E-11 358.9 - d= 0,ls=0.0,diis 2 -100.4981665632 6.99E-12 2.40E-08 1.88E-10 360.4 - - - Total DFT energy = -100.498166563231 - One electron energy = -150.456755663615 - Coulomb energy = 55.621034836486 - Exchange-Corr. energy = -10.826753909456 - Nuclear repulsion energy = 5.164308173354 - - Numeric. integr. density = 10.000000089445 - - Total iterative time = 3.0s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000E+00 E=-2.468057E+01 - MO Center= -5.0E-19, -3.1E-19, 9.4E-02, r^2= 1.2E-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996399 1 F s - - Vector 2 Occ=2.000000E+00 E=-1.208988E+00 - MO Center= -5.4E-16, -1.2E-15, -5.0E-02, r^2= 3.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.516201 1 F s 2 0.324809 1 F s - 3 0.281056 1 F s 5 0.264922 1 F s - - Vector 3 Occ=2.000000E+00 E=-5.593063E-01 - MO Center= -1.3E-16, 2.4E-16, 2.3E-02, r^2= 5.9E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.334047 1 F pz 12 -0.294150 1 F pz - 5 -0.194160 1 F s 83 0.182124 2 H s - 4 -0.176620 1 F s 9 -0.171676 1 F pz - 18 -0.170073 1 F pz 82 0.151881 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.241170E-01 - MO Center= -4.4E-16, 5.3E-16, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.311312 1 F px 14 0.268342 1 F py - 10 -0.261834 1 F px 11 0.225693 1 F py - 16 -0.198519 1 F px 17 0.171117 1 F py - 7 -0.152682 1 F px - - Vector 5 Occ=2.000000E+00 E=-4.241170E-01 - MO Center= 1.0E-15, 1.2E-15, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.311312 1 F py 13 0.268342 1 F px - 11 0.261834 1 F py 10 0.225693 1 F px - 17 0.198519 1 F py 16 0.171117 1 F px - 8 0.152682 1 F py - - Vector 6 Occ=0.000000E+00 E=-2.675749E-02 - MO Center= -5.1E-15, 2.4E-15, -1.2E+00, r^2= 6.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 0.766930 2 H s 83 0.228183 2 H s - 97 -0.214264 2 H pz 5 -0.183507 1 F s - - Vector 7 Occ=0.000000E+00 E= 6.152762E-02 - MO Center= -6.3E-15, 7.7E-17, 2.6E-02, r^2= 1.1E+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.097581 1 F s 84 -5.948787 2 H s - 97 -2.378875 2 H pz 5 1.710317 1 F s - 21 -1.620061 1 F pz 83 -1.615741 2 H s - 85 -1.310758 2 H s 18 -1.021326 1 F pz - 94 -0.920349 2 H pz 110 -0.253740 2 H d 0 - - Vector 8 Occ=0.000000E+00 E= 1.043564E-01 - MO Center= 3.7E-15, -4.1E-14, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.003689 1 F py 17 -0.554903 1 F py - 96 0.218267 2 H py 93 0.216489 2 H py - 14 -0.157729 1 F py - - Vector 9 Occ=0.000000E+00 E= 1.043564E-01 - MO Center= -3.4E-14, -3.2E-15, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.003689 1 F px 16 -0.554903 1 F px - 95 0.218267 2 H px 92 0.216489 2 H px - 13 -0.157729 1 F px - - Vector 10 Occ=0.000000E+00 E= 1.057089E-01 - MO Center= 5.3E-14, 4.4E-14, -3.0E-01, r^2= 9.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 5.114649 2 H s 6 -3.039226 1 F s - 21 1.864999 1 F pz 83 -1.101963 2 H s - 97 0.900917 2 H pz 85 -0.881430 2 H s - 18 -0.515678 1 F pz 39 0.183956 1 F d 0 - 110 0.178608 2 H d 0 91 -0.163184 2 H pz - - Vector 11 Occ=0.000000E+00 E= 1.710243E-01 - MO Center= -1.8E-16, 6.8E-15, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 -2.993960 2 H py 20 2.353730 1 F py - 17 1.486280 1 F py 93 -1.008463 2 H py - 109 -0.749207 2 H d -1 38 -0.663283 1 F d -1 - 33 -0.164096 1 F d -1 104 -0.162481 2 H d -1 - - Vector 12 Occ=0.000000E+00 E= 1.710243E-01 - MO Center= -8.7E-15, 5.3E-16, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 -2.993960 2 H px 19 2.353730 1 F px - 16 1.486280 1 F px 92 -1.008463 2 H px - 111 0.749207 2 H d 1 40 0.663283 1 F d 1 - 35 0.164096 1 F d 1 106 0.162481 2 H d 1 - - Vector 13 Occ=0.000000E+00 E= 1.803225E-01 - MO Center= -4.9E-16, -9.3E-15, -2.5E-01, r^2= 7.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 3.208397 2 H s 97 -2.352258 2 H pz - 18 2.330031 1 F pz 21 2.020463 1 F pz - 6 -1.756700 1 F s 39 -0.994998 1 F d 0 - 110 -0.739765 2 H d 0 4 0.480476 1 F s - 82 0.332132 2 H s 5 -0.296726 1 F s - - Vector 14 Occ=0.000000E+00 E= 2.637356E-01 - MO Center= 3.0E-15, 6.4E-16, -3.9E-01, r^2= 8.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 18.341493 1 F s 84 -16.544580 2 H s - 97 -5.505889 2 H pz 83 -5.355402 2 H s - 5 4.773015 1 F s 18 -3.457464 1 F pz - 21 -2.764530 1 F pz 94 -2.304237 2 H pz - 85 -1.080676 2 H s 15 -0.703448 1 F pz - - Vector 15 Occ=0.000000E+00 E= 4.397629E-01 - MO Center= 1.2E-14, -4.2E-15, -2.0E-01, r^2= 5.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 13.536721 2 H s 6 -12.104087 1 F s - 21 3.219716 1 F pz 97 2.286585 2 H pz - 83 -1.546923 2 H s 18 0.636199 1 F pz - 4 0.601268 1 F s 39 -0.443963 1 F d 0 - 15 -0.405138 1 F pz 94 0.345408 2 H pz - - Vector 16 Occ=0.000000E+00 E= 4.567084E-01 - MO Center= -3.1E-16, 4.5E-17, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 0.781818 2 H d 2 41 0.352373 1 F d 2 - - Vector 17 Occ=0.000000E+00 E= 4.567084E-01 - MO Center= -1.0E-15, -5.7E-16, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 -0.781818 2 H d -2 37 -0.352373 1 F d -2 - - Vector 18 Occ=0.000000E+00 E= 5.054094E-01 - MO Center= 2.2E-17, 9.0E-15, -9.6E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -4.611621 1 F py 96 3.440454 2 H py - 93 2.784164 2 H py 109 2.713644 2 H d -1 - 38 2.086697 1 F d -1 20 -1.858123 1 F py - 33 0.580561 1 F d -1 104 0.481188 2 H d -1 - 58 -0.360069 1 F f -1 122 0.350878 2 H f -1 - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09042264 - - moments of inertia (a.u.) - ------------------ - 2.906683356600 0.000000000000 0.000000000000 - 0.000000000000 2.906683356600 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.711467 -0.375437 -0.375437 0.039406 - - 2 2 0 0 -4.386717 -2.193358 -2.193358 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.386717 -2.193358 -2.193358 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.811143 -2.772349 -2.772349 2.733556 - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - stpr_wrt_fd_from_sq: overwrite of existing file:./dft_semidirect.hess - stpr_wrt_fd_dipole: overwrite of existing file./dft_semidirect.fd_ddipole - - HESSIAN: the one electron contributions are done in 0.2s - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - HESSIAN: 2-el 1st deriv. term done in 11.8s - - texas integral default override: limxmem = 30000000 - - HESSIAN: 2-el 2nd deriv. term done in 26.3s - - stpr_wrt_fd_from_sq: overwrite of existing file:./dft_semidirect.hess - stpr_wrt_fd_dipole: overwrite of existing file./dft_semidirect.fd_ddipole - - HESSIAN: the two electron contributions are done in 43.5s - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - NWChem CPHF Module - ------------------ - - - texas integral default override: limxmem = 30000000 - scftype = RHF - nclosed = 5 - nopen = 0 - variables = 605 - # of vectors = 6 - tolerance = 0.10E-03 - level shift = 0.00E+00 - max iterations = 50 - max subspace = 60 - - - -Iterative solution of linear equations - No. of variables 605 - No. of equations 6 - Maximum subspace 60 - Iterations 50 - Convergence 1.0E-04 - Start time 507.2 - - - iter nsub residual time - ---- ------ -------- --------- - 1 6 1.44E-01 517.1 - 2 12 1.13E-01 527.2 - 3 18 1.20E-02 537.1 - 4 24 5.88E-04 547.1 - 5 30 3.47E-05 556.8 - HESSIAN: the CPHF contributions are done - stpr_wrt_fd_from_sq: overwrite of existing file:./dft_semidirect.hess - stpr_wrt_fd_dipole: overwrite of existing file./dft_semidirect.fd_ddipole - HESSIAN: the Hessian is done - - - Vibrational analysis via the FX method - - See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - - Vib: Default input used - - Nuclear Hessian passed symmetry test - - - - ---------------------------- Atom information ---------------------------- - atom # X Y Z mass - -------------------------------------------------------------------------- - F 1 0.0000000E+00 0.0000000E+00 1.7821371E-01 1.8998400E+01 - H 2 0.0000000E+00 0.0000000E+00 -1.5645173E+00 1.0078250E+00 - -------------------------------------------------------------------------- - - - - - ---------------------------------------------------- - MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) - ---------------------------------------------------- - - - 1 2 3 4 5 6 - ----- ----- ----- ----- ----- - 1 -1.92377E-01 - 2 3.13860E-11-1.92377E-01 - 3 -8.69358E-10-4.01530E-10 3.15159E+01 - 4 -5.68113E-04-1.07124E-10-2.94605E-09 1.66324E-03 - 5 3.57008E-11-5.68113E-04-1.84276E-09-1.58960E-10 1.66324E-03 - 6 3.76742E-09 1.78128E-09-1.37667E+02-1.63597E-08-7.73219E-09 5.97717E+02 - - - - ------------------------------------------------- - NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES - ------------------------------------------------- - (Frequencies expressed in cm-1) - - 1 2 3 4 5 6 - - Frequency -71.30 -71.30 -69.37 6.63 6.63 4078.24 - - 1 0.22768 0.02822 0.00000 -0.00033 -0.00059 0.00000 - 2 -0.02822 0.22768 0.00000 -0.00059 0.00033 0.00000 - 3 0.00000 0.00000 0.22358 0.00000 0.00000 -0.05148 - 4 0.00289 0.00036 0.00000 0.48618 0.86940 0.00000 - 5 -0.00036 0.00289 0.00000 0.86940 -0.48618 0.00000 - 6 0.00000 0.00000 0.22351 0.00000 0.00000 0.97071 - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Derivative Dipole Moments (debye/angs) - Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] - ------ ---------- || ------------------ ------------------ ----------------- - 1 -71.299 || -0.441 0.055 0.000 - 2 -71.299 || -0.055 -0.441 0.000 - 3 -69.373 || 0.000 0.000 0.000 - 4 6.633 || 0.954 1.706 0.000 - 5 6.633 || 1.706 -0.954 0.000 - 6 4078.243 || 0.000 0.000 1.621 - ---------------------------------------------------------------------------- - - - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Infra Red Intensities - Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] - ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -71.299 || 0.008551 0.197 8.336 1.110 - 2 -71.299 || 0.008551 0.197 8.336 1.110 - 3 -69.373 || 0.000000 0.000 0.000 0.000 - 4 6.633 || 0.165595 3.820 161.430 21.497 - 5 6.633 || 0.165595 3.820 161.430 21.497 - 6 4078.243 || 0.113901 2.628 111.037 14.786 - ---------------------------------------------------------------------------- - - - - - - Vibrational analysis via the FX method - --- with translations and rotations projected out --- - --- via the Eckart algorithm --- - Dependent rotation vector no. 3 - found in ECKART; assuming linear geometry - Projected Nuclear Hessian trans-rot subspace norm:5.5457E-43 - (should be close to zero!) - - -From the projected analysis -The Zero-Point Energy (Kcal/mol) = 5.82752028 - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09042264 - - moments of inertia (a.u.) - ------------------ - 2.906683356600 0.000000000000 0.000000000000 - 0.000000000000 2.906683356600 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Rotational Constants - -------------------- - A= 0.000000 cm-1 ( 0.000000 K) - B= 20.710951 cm-1 ( 29.797772 K) - C= 20.710951 cm-1 ( 29.797772 K) - - - Temperature = 298.15K - - - Linear Molecule - - Zero-Point correction to Energy = 5.823 kcal/mol ( 0.009280 au) - Thermal correction to Energy = 7.304 kcal/mol ( 0.011639 au) - Thermal correction to Enthalpy = 7.896 kcal/mol ( 0.012583 au) - - Total Entropy = 41.467 cal/mol-K - - Translational = 34.906 cal/mol-K (mol. weight = 20.0062) - - Rotational = 6.561 cal/mol-K (symmetry # = 1) - - Vibrational = 0.000 cal/mol-K - - Cv (constant volume heat capacity) = 4.966 cal/mol-K - - Translational = 2.979 cal/mol-K - - Rotational = 1.986 cal/mol-K - - Vibrational = 0.000 cal/mol-K - - - - ------------------------------------------------- - NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES - ------------------------------------------------- - (Projected Frequencies expressed in cm-1) - - 1 2 3 4 5 6 - - P.Frequency 0.00 0.00 0.00 0.00 0.00 4075.19 - - 1 0.00000 0.00000 0.17266 -0.15108 0.00000 0.00000 - 2 0.00000 0.12643 0.00000 0.00000 0.19145 0.00000 - 3 0.22357 0.00000 0.00000 0.00000 0.00000 -0.05149 - 4 0.00000 0.00000 0.65596 0.74963 0.00000 0.00000 - 5 0.00000 0.83121 0.00000 0.00000 -0.54892 0.00000 - 6 0.22357 0.00000 0.00000 0.00000 0.00000 0.97070 - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) - Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] - ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || 0.000 0.000 0.000 - 2 0.000 || 0.000 1.382 0.000 - 3 0.000 || 0.948 0.000 0.000 - 4 0.000 || 1.766 0.000 0.000 - 5 0.000 || 0.000 -1.452 0.000 - 6 4075.189 || 0.000 0.000 1.621 - ---------------------------------------------------------------------------- - - - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Projected Infra Red Intensities - Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] - ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.000000 0.000 0.000 0.000 - 2 0.000 || 0.082787 1.910 80.705 10.747 - 3 0.000 || 0.038931 0.898 37.952 5.054 - 4 0.000 || 0.135215 3.120 131.814 17.553 - 5 0.000 || 0.091358 2.108 89.061 11.860 - 6 4075.189 || 0.113901 2.628 111.037 14.786 - ---------------------------------------------------------------------------- - - - - vib:animation F - - Task times cpu: 77.1s wall: 109.1s - - - NWChem Input Module - ------------------- - - - NWChem DFT Module - ----------------- - - - texas integral default override: limxmem = 30000000 - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 126 - number of shells: 34 - Convergence on energy requested: 1.00E-08 - Convergence on density requested: 1.00E-07 - Convergence on gradient requested: 1.00E-07 - - XC Information - -------------- - B3LYP Method XC Potentia - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functiona 0.800 local - Becke 1988 Exchange Functiona 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 - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - F 0.50 70 10.0 590 - H 0.35 60 11.0 590 - Grid pruning is: on - Number of quadrature shells: 130 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 a1 4 b1 5 b2 - 6 a1 7 a1 8 b2 9 b1 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a1 - - Time after variat. SCF: 434.4 - Time prior to 1st pass: 434.4 - - Grid_pts file = ./dft_semidirect.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 903252 - - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 39.26 39256198 - Stack Space remaining (MW): 91.75 91749691 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4981665632 -1.06E+02 5.23E-10 2.30E-14 436.2 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -100.4981665632 -1.14E-13 2.84E-10 1.31E-14 437.9 - - - Total DFT energy = -100.498166563243 - One electron energy = -150.456784506848 - Coulomb energy = 55.621067802737 - Exchange-Corr. energy = -10.826758032486 - Nuclear repulsion energy = 5.164308173354 - - Numeric. integr. density = 10.000000089443 - - Total iterative time = 3.5s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000E+00 E=-2.468057E+01 Symmetry=a1 - MO Center= 4.9E-16, 4.9E-16, 9.4E-02, r^2= 1.2E-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996399 1 F s - - Vector 2 Occ=2.000000E+00 E=-1.208988E+00 Symmetry=a1 - MO Center= 2.2E-13, 2.2E-13, -5.0E-02, r^2= 3.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.516201 1 F s 2 -0.324809 1 F s - 3 -0.281056 1 F s 5 -0.264922 1 F s - - Vector 3 Occ=2.000000E+00 E=-5.593063E-01 Symmetry=a1 - MO Center= -3.7E-13, -3.7E-13, 2.3E-02, r^2= 5.9E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.334047 1 F pz 12 0.294150 1 F pz - 5 0.194160 1 F s 83 -0.182124 2 H s - 4 0.176620 1 F s 9 0.171676 1 F pz - 18 0.170073 1 F pz 82 -0.151881 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.241170E-01 Symmetry=b1 - MO Center= -2.5E-13, 1.5E-25, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.411002 1 F px 10 0.345679 1 F px - 16 0.262090 1 F px 7 0.201575 1 F px - - Vector 5 Occ=2.000000E+00 E=-4.241170E-01 Symmetry=b2 - MO Center= 1.5E-25, -2.5E-13, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.411002 1 F py 11 -0.345679 1 F py - 17 -0.262090 1 F py 8 -0.201575 1 F py - - Vector 6 Occ=0.000000E+00 E=-2.675749E-02 Symmetry=a1 - MO Center= -2.0E-12, -2.0E-12, -1.2E+00, r^2= 6.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 0.766930 2 H s 83 0.228183 2 H s - 97 -0.214264 2 H pz 5 -0.183507 1 F s - - Vector 7 Occ=0.000000E+00 E= 6.152762E-02 Symmetry=a1 - MO Center= 7.1E-12, 7.1E-12, 2.6E-02, r^2= 1.1E+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.097581 1 F s 84 -5.948787 2 H s - 97 -2.378875 2 H pz 5 1.710317 1 F s - 21 -1.620061 1 F pz 83 -1.615741 2 H s - 85 -1.310758 2 H s 18 -1.021326 1 F pz - 94 -0.920349 2 H pz 110 -0.253740 2 H d 0 - - Vector 8 Occ=0.000000E+00 E= 1.043564E-01 Symmetry=b1 - MO Center= -3.5E-12, 1.5E-23, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.007687 1 F px 16 0.557113 1 F px - 95 -0.219136 2 H px 92 -0.217352 2 H px - 13 0.158357 1 F px - - Vector 9 Occ=0.000000E+00 E= 1.043564E-01 Symmetry=b2 - MO Center= 1.5E-23, -3.5E-12, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -1.007687 1 F py 17 0.557113 1 F py - 96 -0.219136 2 H py 93 -0.217352 2 H py - 14 0.158357 1 F py - - Vector 10 Occ=0.000000E+00 E= 1.057089E-01 Symmetry=a1 - MO Center= 1.0E-26, 9.2E-27, -3.0E-01, r^2= 9.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 5.114650 2 H s 6 -3.039228 1 F s - 21 1.864999 1 F pz 83 -1.101962 2 H s - 97 0.900917 2 H pz 85 -0.881430 2 H s - 18 -0.515678 1 F pz 39 0.183956 1 F d 0 - 110 0.178608 2 H d 0 91 -0.163184 2 H pz - - Vector 11 Occ=0.000000E+00 E= 1.710243E-01 Symmetry=b1 - MO Center= 1.1E-12, -4.4E-25, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 -2.994057 2 H px 19 2.353806 1 F px - 16 1.486329 1 F px 92 -1.008495 2 H px - 111 0.749232 2 H d 1 40 0.663304 1 F d 1 - 35 0.164102 1 F d 1 106 0.162486 2 H d 1 - - Vector 12 Occ=0.000000E+00 E= 1.710243E-01 Symmetry=b2 - MO Center= -4.3E-25, 1.1E-12, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 -2.994057 2 H py 20 2.353806 1 F py - 17 1.486329 1 F py 93 -1.008495 2 H py - 109 -0.749232 2 H d -1 38 -0.663304 1 F d -1 - 33 -0.164102 1 F d -1 104 -0.162486 2 H d -1 - - Vector 13 Occ=0.000000E+00 E= 1.803225E-01 Symmetry=a1 - MO Center= -5.2E-27, -6.9E-27, -2.5E-01, r^2= 7.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 -3.208397 2 H s 97 2.352258 2 H pz - 18 -2.330031 1 F pz 21 -2.020463 1 F pz - 6 1.756700 1 F s 39 0.994998 1 F d 0 - 110 0.739765 2 H d 0 4 -0.480476 1 F s - 82 -0.332132 2 H s 5 0.296726 1 F s - - Vector 14 Occ=0.000000E+00 E= 2.637356E-01 Symmetry=a1 - MO Center= -4.3E-14, -4.3E-14, -3.9E-01, r^2= 8.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 18.341493 1 F s 84 -16.544580 2 H s - 97 -5.505889 2 H pz 83 -5.355403 2 H s - 5 4.773015 1 F s 18 -3.457464 1 F pz - 21 -2.764529 1 F pz 94 -2.304237 2 H pz - 85 -1.080676 2 H s 15 -0.703448 1 F pz - - Vector 15 Occ=0.000000E+00 E= 4.397629E-01 Symmetry=a1 - MO Center= 1.7E-12, 1.8E-12, -2.0E-01, r^2= 5.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 13.536722 2 H s 6 -12.104088 1 F s - 21 3.219716 1 F pz 97 2.286585 2 H pz - 83 -1.546923 2 H s 18 0.636199 1 F pz - 4 0.601268 1 F s 39 -0.443963 1 F d 0 - 15 -0.405138 1 F pz 94 0.345409 2 H pz - - Vector 16 Occ=0.000000E+00 E= 4.567084E-01 Symmetry=a1 - MO Center= 1.4E-12, 1.4E-12, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 0.781818 2 H d 2 41 0.352373 1 F d 2 - - Vector 17 Occ=0.000000E+00 E= 4.567084E-01 Symmetry=a2 - MO Center= 2.0E-12, 2.0E-12, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.781818 2 H d -2 37 0.352373 1 F d -2 - - Vector 18 Occ=0.000000E+00 E= 5.054094E-01 Symmetry=b1 - MO Center= -1.6E-12, -1.2E-12, -9.6E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.612133 1 F px 95 -3.440837 2 H px - 92 -2.784474 2 H px 111 2.713946 2 H d 1 - 40 2.086929 1 F d 1 19 1.858329 1 F px - 35 0.580625 1 F d 1 106 0.481241 2 H d 1 - 60 -0.360110 1 F f 1 124 0.350917 2 H f 1 - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09042264 - - moments of inertia (a.u.) - ------------------ - 2.906683356600 0.000000000000 0.000000000000 - 0.000000000000 2.906683356600 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.711467 -0.375437 -0.375437 0.039406 - - 2 2 0 0 -4.386717 -2.193358 -2.193358 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.386717 -2.193358 -2.193358 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.811143 -2.772349 -2.772349 2.733556 - texas integral default override: limxmem = 30000000 NWChem TDDFT Module ------------------- @@ -5927,71 +1436,61 @@ The Zero-Point Energy (Kcal/mol) = 5.82752028 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 4 0 0.93E-01 0.10+100 11.0 - 2 12 0 0.13E-01 0.23E-02 14.0 - 3 20 0 0.50E-02 0.30E-04 14.2 - 4 28 0 0.15E-02 0.38E-05 14.5 - 5 36 0 0.40E-03 0.45E-06 14.1 - 6 44 4 0.88E-04 0.23E-07 14.5 + 1 4 0 0.92E-01 0.10+100 8.6 + 2 12 0 0.13E-01 0.22E-02 9.9 + 3 20 0 0.49E-02 0.29E-04 10.2 + 4 28 0 0.14E-02 0.38E-05 10.6 + 5 36 0 0.40E-03 0.44E-06 10.3 + 6 44 4 0.87E-04 0.22E-07 10.6 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a1 -100.498166563 a.u. + Ground state a1 -100.498138725 a.u. ------------------------------------------------------- - Root 1 singlet b2 0.346617196 a.u. ( 9.4319378 eV) + Root 1 singlet b1 0.347955808 a.u. ( 9.4683633 eV) ------------------------------------------------------- - Transition Moments X 0.24082 Y -0.28913 Z 0.00000 - Oscillator Strength 0.03272 + Transition Moments X -0.37789 Y -0.01167 Z 0.00000 + Oscillator Strength 0.03316 - Occ. 4 b1 --- Virt. 6 a1 -0.63228 X - Occ. 4 b1 --- Virt. 7 a1 -0.07808 X - Occ. 4 b1 --- Virt. 10 a1 -0.05343 X - Occ. 5 b2 --- Virt. 6 a1 -0.75914 X - Occ. 5 b2 --- Virt. 7 a1 -0.09375 X - Occ. 5 b2 --- Virt. 10 a1 -0.06415 X + Occ. 5 b1 --- Virt. 6 a1 -0.98766 X + Occ. 5 b1 --- Virt. 7 a1 0.12052 X + Occ. 5 b1 --- Virt. 10 a1 -0.08385 X ------------------------------------------------------- - Root 2 singlet b1 0.346617196 a.u. ( 9.4319378 eV) + Root 2 singlet b2 0.347955808 a.u. ( 9.4683633 eV) ------------------------------------------------------- - Transition Moments X 0.28913 Y 0.24082 Z 0.00000 - Oscillator Strength 0.03272 + Transition Moments X 0.01167 Y -0.37789 Z 0.00000 + Oscillator Strength 0.03316 - Occ. 4 b1 --- Virt. 6 a1 -0.75914 X - Occ. 4 b1 --- Virt. 7 a1 -0.09375 X - Occ. 4 b1 --- Virt. 10 a1 -0.06415 X - Occ. 5 b2 --- Virt. 6 a1 0.63228 X - Occ. 5 b2 --- Virt. 7 a1 0.07808 X - Occ. 5 b2 --- Virt. 10 a1 0.05343 X + Occ. 4 b2 --- Virt. 6 a1 -0.98766 X + Occ. 4 b2 --- Virt. 7 a1 0.12052 X + Occ. 4 b2 --- Virt. 10 a1 -0.08385 X ------------------------------------------------------- - Root 3 singlet b2 0.440694145 a.u. ( 11.9919029 eV) + Root 3 singlet b1 0.441591353 a.u. ( 12.0163172 eV) ------------------------------------------------------- - Transition Moments X -0.09727 Y -0.13732 Z 0.00000 - Oscillator Strength 0.00832 + Transition Moments X -0.15349 Y 0.06108 Z 0.00000 + Oscillator Strength 0.00803 - Occ. 4 b1 --- Virt. 6 a1 0.07198 X - Occ. 4 b1 --- Virt. 7 a1 -0.57077 X - Occ. 4 b1 --- Virt. 14 a1 0.05313 X - Occ. 5 b2 --- Virt. 6 a1 -0.10162 X - Occ. 5 b2 --- Virt. 7 a1 0.80582 X - Occ. 5 b2 --- Virt. 14 a1 -0.07501 X + Occ. 4 b2 --- Virt. 7 a1 0.36517 X + Occ. 5 b1 --- Virt. 6 a1 -0.11432 X + Occ. 5 b1 --- Virt. 7 a1 -0.91771 X + Occ. 5 b1 --- Virt. 14 a1 0.08511 X ------------------------------------------------------- - Root 4 singlet b1 0.440694145 a.u. ( 11.9919029 eV) + Root 4 singlet b2 0.441591353 a.u. ( 12.0163172 eV) ------------------------------------------------------- - Transition Moments X -0.13732 Y 0.09727 Z 0.00000 - Oscillator Strength 0.00832 + Transition Moments X 0.06108 Y 0.15349 Z 0.00000 + Oscillator Strength 0.00803 - Occ. 4 b1 --- Virt. 6 a1 0.10162 X - Occ. 4 b1 --- Virt. 7 a1 -0.80582 X - Occ. 4 b1 --- Virt. 14 a1 0.07501 X - Occ. 5 b2 --- Virt. 6 a1 0.07198 X - Occ. 5 b2 --- Virt. 7 a1 -0.57077 X - Occ. 5 b2 --- Virt. 14 a1 0.05313 X + Occ. 4 b2 --- Virt. 6 a1 0.11432 X + Occ. 4 b2 --- Virt. 7 a1 0.91771 X + Occ. 4 b2 --- Virt. 14 a1 -0.08511 X + Occ. 5 b1 --- Virt. 7 a1 0.36517 X Target root = 1 Target symmetry = none - Ground state energy = -100.498166563243 - Excitation energy = 0.346617196440 - Excited state energy = -100.151549366803 + Ground state energy = -100.498138725333 + Excitation energy = 0.347955807865 + Excited state energy = -100.150182917469 Entering Davidson iterations @@ -5999,361 +1498,80 @@ The Zero-Point Energy (Kcal/mol) = 5.82752028 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 4 0 0.90E-01 0.10+100 11.2 - 2 12 0 0.25E-01 0.70E-02 14.5 - 3 20 0 0.83E-02 0.11E-03 14.4 - 4 28 0 0.17E-02 0.10E-04 14.8 - 5 36 0 0.42E-03 0.54E-06 14.5 - 6 44 4 0.71E-04 0.25E-07 14.1 + 1 4 0 0.89E-01 0.10+100 9.1 + 2 12 0 0.25E-01 0.69E-02 10.3 + 3 20 0 0.84E-02 0.11E-03 10.7 + 4 28 0 0.17E-02 0.10E-04 10.4 + 5 36 0 0.42E-03 0.54E-06 10.7 + 6 44 4 0.71E-04 0.25E-07 10.5 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a1 -100.498166563 a.u. + Ground state a1 -100.498138725 a.u. ------------------------------------------------------- - Root 1 triplet b2 0.331899505 a.u. ( 9.0314489 eV) + Root 1 triplet b1 0.333526729 a.u. ( 9.0757279 eV) ------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 b1 --- Virt. 6 a1 0.63242 X - Occ. 4 b1 --- Virt. 7 a1 0.11838 X - Occ. 4 b1 --- Virt. 10 a1 0.09767 X - Occ. 5 b2 --- Virt. 6 a1 -0.73191 X - Occ. 5 b2 --- Virt. 7 a1 -0.13700 X - Occ. 5 b2 --- Virt. 10 a1 -0.11304 X + Occ. 4 b2 --- Virt. 6 a1 -0.08203 X + Occ. 5 b1 --- Virt. 6 a1 -0.96420 X + Occ. 5 b1 --- Virt. 7 a1 0.17808 X + Occ. 5 b1 --- Virt. 10 a1 -0.14954 X + Occ. 5 b1 --- Virt. 14 a1 -0.06483 X ------------------------------------------------------- - Root 2 triplet b1 0.331899505 a.u. ( 9.0314489 eV) + Root 2 triplet b2 0.333526729 a.u. ( 9.0757279 eV) ------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 b1 --- Virt. 6 a1 -0.73191 X - Occ. 4 b1 --- Virt. 7 a1 -0.13700 X - Occ. 4 b1 --- Virt. 10 a1 -0.11304 X - Occ. 5 b2 --- Virt. 6 a1 -0.63242 X - Occ. 5 b2 --- Virt. 7 a1 -0.11838 X - Occ. 5 b2 --- Virt. 10 a1 -0.09767 X + Occ. 4 b2 --- Virt. 6 a1 0.96420 X + Occ. 4 b2 --- Virt. 7 a1 -0.17808 X + Occ. 4 b2 --- Virt. 10 a1 0.14954 X + Occ. 4 b2 --- Virt. 14 a1 0.06483 X + Occ. 5 b1 --- Virt. 6 a1 -0.08203 X ------------------------------------------------------- - Root 3 triplet b2 0.435840421 a.u. ( 11.8598263 eV) + Root 3 triplet b2 0.436785618 a.u. ( 11.8855465 eV) ------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 b1 --- Virt. 6 a1 -0.08470 X - Occ. 4 b1 --- Virt. 7 a1 0.42200 X - Occ. 4 b1 --- Virt. 14 a1 -0.05614 X - Occ. 5 b2 --- Virt. 6 a1 0.17543 X - Occ. 5 b2 --- Virt. 7 a1 -0.87404 X - Occ. 5 b2 --- Virt. 14 a1 0.11628 X + Occ. 4 b2 --- Virt. 6 a1 -0.18387 X + Occ. 4 b2 --- Virt. 7 a1 -0.92812 X + Occ. 4 b2 --- Virt. 14 a1 0.12296 X + Occ. 5 b1 --- Virt. 6 a1 -0.05661 X + Occ. 5 b1 --- Virt. 7 a1 -0.28573 X ------------------------------------------------------- - Root 4 triplet b1 0.435840421 a.u. ( 11.8598263 eV) + Root 4 triplet b1 0.436785618 a.u. ( 11.8855465 eV) ------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 b1 --- Virt. 6 a1 0.17543 X - Occ. 4 b1 --- Virt. 7 a1 -0.87404 X - Occ. 4 b1 --- Virt. 14 a1 0.11628 X - Occ. 5 b2 --- Virt. 6 a1 0.08470 X - Occ. 5 b2 --- Virt. 7 a1 -0.42200 X - Occ. 5 b2 --- Virt. 14 a1 0.05614 X + Occ. 4 b2 --- Virt. 6 a1 -0.05661 X + Occ. 4 b2 --- Virt. 7 a1 -0.28573 X + Occ. 5 b1 --- Virt. 6 a1 0.18387 X + Occ. 5 b1 --- Virt. 7 a1 0.92812 X + Occ. 5 b1 --- Virt. 14 a1 -0.12296 X Target root = 1 Target symmetry = none - Ground state energy = -100.498166563243 - Excitation energy = 0.331899504953 - Excited state energy = -100.166267058290 + Ground state energy = -100.498138725333 + Excitation energy = 0.333526728825 + Excited state energy = -100.164611996508 - Task times cpu: 170.0s wall: 255.4s + Task times cpu: 126.1s wall: 208.8s NWChem Input Module ------------------- - Turning off AUTOSYM since - SYMMETRY directive was detected! - - - ------ - auto-z - ------ - - - Geometry "geometry" -> " " - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 F 9.0000 0.00000000 0.00000000 0.17328795 - 2 H 1.0000 0.00000000 0.00000000 -1.55959155 - - Atomic Mass - ----------- - - F 18.998400 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 5.1936675343 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 0.91700 - - - XYZ format geometry - ------------------- - 2 - geometry - F 0.00000000 0.00000000 0.09170004 - H 0.00000000 0.00000000 -0.82530037 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | a.u. - ------------------------------------------------------------------------------ - 2 H | 1 F | 1.73288 | 1.73288 - ------------------------------------------------------------------------------ - number of included internuclear distances: 1 - ============================================================================== - - - - library name resolved from: environment - library file name is: - - - - Summary of "ao basis" -> "" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - * aug-cc-pvqz on all atoms - - - - - NWChem Geometry Optimization - ---------------------------- - - - maximum gradient threshold (gmax) = 0.000015 - rms gradient threshold (grms) = 0.000010 - maximum cartesian step threshold (xmax) = 0.000060 - rms cartesian step threshold (xrms) = 0.000040 - fixed trust radius (trust) = 0.300000 - maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 5.0E-06 - maximum number of steps (nptopt) = 20 - initial hessian option (inhess) = 0 - line search option (linopt) = 1 - hessian update option (modupd) = 1 - saddle point option (modsad) = 0 - initial eigen-mode to follow (moddir) = 0 - initial variable to follow (vardir) = 0 - follow first negative mode (firstneg) = T - apply conjugacy (opcg) = F - source of zmatrix = autoz - - - ------------------- - Energy Minimization - ------------------- - - - Names of Z-matrix variables - 1 - - Variables with the same non-blank name are constrained to be equal - - - Using old Hessian from previous optimization - - -------- - Step 0 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 F 9.0000 0.00000000 0.00000000 0.17328795 - 2 H 1.0000 0.00000000 0.00000000 -1.55959155 - - Atomic Mass - ----------- - - F 18.998400 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 5.1936675343 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - NWChem DFT Module ----------------- - Basis "ao basis" -> "ao basis" (spherical) - ----- - F (Fluorine) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 7.45300000E+04 0.000095 - 1 S 1.11700000E+04 0.000738 - 1 S 2.54300000E+03 0.003858 - 1 S 7.21000000E+02 0.015926 - 1 S 2.35900000E+02 0.054289 - 1 S 8.56000000E+01 0.149513 - 1 S 3.35500000E+01 0.308252 - 1 S 1.39300000E+01 0.394853 - 1 S 5.91500000E+00 0.211031 - - 2 S 7.45300000E+04 -0.000022 - 2 S 1.11700000E+04 -0.000172 - 2 S 2.54300000E+03 -0.000891 - 2 S 7.21000000E+02 -0.003748 - 2 S 2.35900000E+02 -0.012862 - 2 S 8.56000000E+01 -0.038061 - 2 S 3.35500000E+01 -0.086239 - 2 S 1.39300000E+01 -0.155865 - 2 S 5.91500000E+00 -0.110914 - - 3 S 1.84300000E+00 1.000000 - - 4 S 7.12400000E-01 1.000000 - - 5 S 2.63700000E-01 1.000000 - - 6 S 8.59400000E-02 1.000000 - - 7 P 8.03900000E+01 0.006347 - 7 P 1.86300000E+01 0.044204 - 7 P 5.69400000E+00 0.168514 - - 8 P 1.95300000E+00 1.000000 - - 9 P 6.70200000E-01 1.000000 - - 10 P 2.16600000E-01 1.000000 - - 11 P 6.56800000E-02 1.000000 - - 12 D 5.01400000E+00 1.000000 - - 13 D 1.72500000E+00 1.000000 - - 14 D 5.86000000E-01 1.000000 - - 15 D 2.07000000E-01 1.000000 - - 16 F 3.56200000E+00 1.000000 - - 17 F 1.14800000E+00 1.000000 - - 18 F 4.60000000E-01 1.000000 - - 19 G 2.37600000E+00 1.000000 - - 20 G 9.24000000E-01 1.000000 - - H (Hydrogen) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 8.26400000E+01 0.002006 - 1 S 1.24100000E+01 0.015343 - 1 S 2.82400000E+00 0.075579 - - 2 S 7.97700000E-01 1.000000 - - 3 S 2.58100000E-01 1.000000 - - 4 S 8.98900000E-02 1.000000 - - 5 S 2.36300000E-02 1.000000 - - 6 P 2.29200000E+00 1.000000 - - 7 P 8.38000000E-01 1.000000 - - 8 P 2.92000000E-01 1.000000 - - 9 P 8.48000000E-02 1.000000 - - 10 D 2.06200000E+00 1.000000 - - 11 D 6.62000000E-01 1.000000 - - 12 D 1.90000000E-01 1.000000 - - 13 F 1.39700000E+00 1.000000 - - 14 F 3.60000000E-01 1.000000 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - F aug-cc-pvqz 20 80 6s5p4d3f2g - H aug-cc-pvqz 14 46 5s4p3d2f - - texas integral default override: limxmem = 30000000 Caching 1-el integrals @@ -6387,15 +1605,15 @@ The Zero-Point Energy (Kcal/mol) = 5.82752028 Grid Information ---------------- - Grid used for XC integration: fine + Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - F 0.50 70 10.0 590 - H 0.35 60 11.0 590 + F 0.50 49 10.0 434 + H 0.35 45 10.0 434 Grid pruning is: on - Number of quadrature shells: 130 + Number of quadrature shells: 94 Spatial weights used: Erf1 Convergence Information @@ -6421,15 +1639,41 @@ The Zero-Point Energy (Kcal/mol) = 5.82752028 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00E-09 + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -99.91980645 - Loading old vectors from job with title : + #quartets = 5.395E+04 #integrals = 1.155E+06 #direct = 55.3% #cached = 44.7% + Integral file = ./dft_semidirect.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 65534 + Max. records in memory = 0 Max. records in file = 0 + No. of bits per label = 8 No. of bits per value = 32 + Non-variational initial energy + ------------------------------ + + Total energy = -99.903452 + 1-e energy = -149.619763 + 2-e energy = 44.522643 + HOMO = -0.651984 + LUMO = 0.018710 + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- + + !! scf_movecs_sym_adapt: 90 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 86 vectors were symmetry contaminated + Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 @@ -6437,11 +1681,26 @@ The Zero-Point Energy (Kcal/mol) = 5.82752028 Orbital symmetries: 1 a1 2 a1 3 a1 4 b1 5 b2 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b1 12 b2 13 a1 14 a1 15 a1 + 6 a1 7 a1 8 a1 9 b1 10 b2 + 11 b2 12 b1 13 a1 14 a1 15 a2 - Time after variat. SCF: 604.5 - Time prior to 1st pass: 604.5 + Time after variat. SCF: 281.0 + +------------------------------------------------------------ +EAF file 0: "./dft_semidirect.aoints.0" size=524288 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 1 0 0 0 0 + data(b): 5.24e+05 0.00e+00 0.00e+00 0.00e+00 + time(s): 5.58e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 9.40e+02 0.00e+00 +------------------------------------------------------------ + + + Parallel integral file used 8 records with 0 large values + + Time prior to 1st pass: 281.0 Integral file = ./dft_semidirect.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 @@ -6449,7 +1708,7 @@ The Zero-Point Energy (Kcal/mol) = 5.82752028 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.773E+05 #integrals = 6.122E+06 #direct = 0.0% #cached =100.0% + #quartets = 1.773E+05 #integrals = 6.115E+06 #direct = 0.0% #cached =100.0% File balance: exchanges= 0 moved= 0 time= 0.0 @@ -6457,14 +1716,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./dft_semidirect.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 903252 + Max. records in memory = 3 Max. recs in file = 903252 !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated Memory utilization after 1st SCF pass: @@ -6473,442 +1732,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4981281015 -1.06E+02 3.71E-05 1.95E-04 606.1 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -100.4981354254 -7.32E-06 1.63E-05 2.39E-05 606.4 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 56 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -100.4981353344 9.10E-08 9.28E-06 2.49E-05 606.8 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -100.4981369345 -1.60E-06 9.16E-07 2.20E-07 607.1 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 54 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -100.4981369495 -1.49E-08 9.59E-08 1.01E-09 607.5 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 54 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 6 -100.4981369495 -7.96E-11 5.50E-09 6.19E-12 607.8 - - - Total DFT energy = -100.498136949535 - One electron energy = -150.506512826913 - Coulomb energy = 55.644185791129 - Exchange-Corr. energy = -10.829477448049 - Nuclear repulsion energy = 5.193667534298 - - Numeric. integr. density = 10.000000073216 - - Total iterative time = 3.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000E+00 E=-2.468047E+01 Symmetry=a1 - MO Center= -4.3E-19, -2.0E-19, 9.2E-02, r^2= 1.2E-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996420 1 F s - - Vector 2 Occ=2.000000E+00 E=-1.210672E+00 Symmetry=a1 - MO Center= -4.2E-16, 1.0E-15, -5.4E-02, r^2= 3.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.515376 1 F s 2 -0.324563 1 F s - 3 -0.280845 1 F s 5 -0.264067 1 F s - - Vector 3 Occ=2.000000E+00 E=-5.605281E-01 Symmetry=a1 - MO Center= -1.1E-15, 1.8E-15, 2.4E-02, r^2= 5.9E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.333772 1 F pz 12 0.294338 1 F pz - 5 0.196504 1 F s 83 -0.182491 2 H s - 4 0.178215 1 F s 9 0.171798 1 F pz - 18 0.169552 1 F pz 82 -0.151825 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.245875E-01 Symmetry=b2 - MO Center= 5.3E-31, -3.0E-15, 6.3E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.410940 1 F py 11 -0.345668 1 F py - 17 -0.261755 1 F py 8 -0.201559 1 F py - - Vector 5 Occ=2.000000E+00 E=-4.245875E-01 Symmetry=b1 - MO Center= 1.2E-15, -2.1E-31, 6.3E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.410940 1 F px 10 0.345668 1 F px - 16 0.261755 1 F px 7 0.201559 1 F px - - Vector 6 Occ=0.000000E+00 E=-2.617571E-02 Symmetry=a1 - MO Center= -1.0E-12, 1.3E-15, -1.2E+00, r^2= 6.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 -0.774922 2 H s 83 -0.231840 2 H s - 97 0.210167 2 H pz 5 0.188331 1 F s - 18 -0.151805 1 F pz - - Vector 7 Occ=0.000000E+00 E= 6.194906E-02 Symmetry=a1 - MO Center= -2.0E-15, -6.6E-17, 3.5E-02, r^2= 1.1E+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.210138 1 F s 84 -6.070096 2 H s - 97 -2.401095 2 H pz 5 1.739182 1 F s - 21 -1.643206 1 F pz 83 -1.641464 2 H s - 85 -1.302310 2 H s 18 -1.029267 1 F pz - 94 -0.928970 2 H pz 110 -0.255302 2 H d 0 - - Vector 8 Occ=0.000000E+00 E= 1.043817E-01 Symmetry=b2 - MO Center= 6.2E-32, -3.0E-16, -9.8E-02, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.015271 1 F py 17 -0.558270 1 F py - 93 0.219969 2 H py 96 0.210386 2 H py - 14 -0.160841 1 F py - - Vector 9 Occ=0.000000E+00 E= 1.043817E-01 Symmetry=b1 - MO Center= 6.6E-13, 4.6E-30, -9.8E-02, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.015271 1 F px 16 -0.558270 1 F px - 92 0.219969 2 H px 95 0.210386 2 H px - 13 -0.160841 1 F px - - Vector 10 Occ=0.000000E+00 E= 1.062245E-01 Symmetry=a1 - MO Center= -1.9E-12, 1.9E-15, -3.1E-01, r^2= 9.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 -5.024772 2 H s 6 2.925562 1 F s - 21 -1.844696 1 F pz 83 1.164332 2 H s - 85 0.896775 2 H s 97 -0.851930 2 H pz - 18 0.550164 1 F pz 39 -0.189205 1 F d 0 - 110 -0.172079 2 H d 0 91 0.167284 2 H pz - - Vector 11 Occ=0.000000E+00 E= 1.711754E-01 Symmetry=b1 - MO Center= 9.7E-13, 2.9E-28, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 3.013377 2 H px 19 -2.363947 1 F px - 16 -1.508649 1 F px 92 1.025648 2 H px - 111 -0.753762 2 H d 1 40 -0.667072 1 F d 1 - 35 -0.168563 1 F d 1 106 -0.165624 2 H d 1 - - Vector 12 Occ=0.000000E+00 E= 1.711754E-01 Symmetry=b2 - MO Center= -7.2E-31, -2.4E-15, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 3.013377 2 H py 20 -2.363947 1 F py - 17 -1.508649 1 F py 93 1.025648 2 H py - 109 0.753762 2 H d -1 38 0.667072 1 F d -1 - 33 0.168563 1 F d -1 104 0.165624 2 H d -1 - - Vector 13 Occ=0.000000E+00 E= 1.803382E-01 Symmetry=a1 - MO Center= -9.9E-28, 1.5E-29, -2.5E-01, r^2= 7.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 3.261372 2 H s 18 2.368144 1 F pz - 97 -2.366095 2 H pz 21 2.029365 1 F pz - 6 -1.770765 1 F s 39 -1.000390 1 F d 0 - 110 -0.743341 2 H d 0 4 0.481248 1 F s - 82 0.340547 2 H s 5 -0.339180 1 F s - - Vector 14 Occ=0.000000E+00 E= 2.646258E-01 Symmetry=a1 - MO Center= 1.0E-12, -7.2E-15, -4.0E-01, r^2= 8.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -18.557056 1 F s 84 16.788147 2 H s - 97 5.541585 2 H pz 83 5.404778 2 H s - 5 -4.844679 1 F s 18 3.469193 1 F pz - 21 2.788106 1 F pz 94 2.323593 2 H pz - 85 1.075193 2 H s 15 0.708033 1 F pz - - Vector 15 Occ=0.000000E+00 E= 4.412967E-01 Symmetry=a1 - MO Center= -1.2E-12, -1.4E-14, -1.9E-01, r^2= 5.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 -13.412873 2 H s 6 11.994663 1 F s - 21 -3.205837 1 F pz 97 -2.206541 2 H pz - 83 1.602079 2 H s 4 -0.621993 1 F s - 18 -0.615853 1 F pz 39 0.451886 1 F d 0 - 15 0.419891 1 F pz 94 -0.294984 2 H pz - - Vector 16 Occ=0.000000E+00 E= 4.567776E-01 Symmetry=a1 - MO Center= 6.5E-18, 1.9E-18, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 0.785053 2 H d 2 41 0.347961 1 F d 2 - - Vector 17 Occ=0.000000E+00 E= 4.567776E-01 Symmetry=a2 - MO Center= -5.4E-18, -2.6E-18, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.785053 2 H d -2 37 0.347960 1 F d -2 - - Vector 18 Occ=0.000000E+00 E= 5.055268E-01 Symmetry=b1 - MO Center= 3.8E-13, 6.3E-18, -9.6E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -4.647507 1 F px 95 3.456634 2 H px - 92 2.820851 2 H px 111 -2.717130 2 H d 1 - 40 -2.088017 1 F d 1 19 -1.868546 1 F px - 35 -0.588915 1 F d 1 106 -0.486937 2 H d 1 - 60 0.360661 1 F f 1 124 -0.348693 2 H f 1 - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.08599316 - - moments of inertia (a.u.) - ------------------ - 2.873913773260 0.000000000000 0.000000000000 - 0.000000000000 2.873913773260 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.708216 -0.354108 -0.354108 0.000000 - - 2 2 0 0 -4.382550 -2.191275 -2.191275 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.382550 -2.191275 -2.191275 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.815592 -2.759088 -2.759088 2.702584 - - - Parallel integral file used 144 records with 0 large values - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 F 0.000000 0.000000 0.173288 0.000000 0.000000 -0.006048 - 2 H 0.000000 0.000000 -1.559592 0.000000 0.000000 0.006048 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.06 | 5.28 | - ---------------------------------------- - | WALL | 0.09 | 5.16 | - ---------------------------------------- - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -100.49813695 0.0E+00 0.00605 0.00605 0.00000 0.00000 822.6 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.91700 -0.00605 - - NWChem DFT Module - ----------------- - - - texas integral default override: limxmem = 30000000 - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 126 - number of shells: 34 - Convergence on energy requested: 1.00E-08 - Convergence on density requested: 1.00E-07 - Convergence on gradient requested: 1.00E-07 - - XC Information - -------------- - B3LYP Method XC Potentia - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functiona 0.800 local - Becke 1988 Exchange Functiona 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 - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - F 0.50 70 10.0 590 - H 0.35 60 11.0 590 - Grid pruning is: on - Number of quadrature shells: 130 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 a1 4 b2 5 b1 - 6 a1 7 a1 8 b2 9 b1 10 a1 - 11 b1 12 b2 13 a1 14 a1 15 a1 - - Time after variat. SCF: 614.5 - Time prior to 1st pass: 614.5 - - Integral file = ./dft_semidirect.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 780 Max. records in file = 0 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.773E+05 #integrals = 6.122E+06 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./dft_semidirect.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 903252 - - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 0 - Stack Space remaining (MW): 91.75 91749691 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4981576999 -1.06E+02 3.71E-05 1.98E-04 616.1 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -100.4981650548 -7.35E-06 1.63E-05 2.36E-05 616.4 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 54 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -100.4981649286 1.26E-07 9.31E-06 2.52E-05 616.8 - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -100.4981665482 -1.62E-06 9.18E-07 2.21E-07 617.1 + d= 0,ls=0.0,diis 1 -100.4622239726 -1.06E+02 6.41E-03 4.74E-01 282.4 !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated @@ -6916,1502 +1740,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - d= 0,ls=0.0,diis 5 -100.4981665632 -1.50E-08 9.62E-08 1.01E-09 617.5 + d= 0,ls=0.0,diis 2 -100.4539403644 8.28E-03 1.75E-03 6.07E-01 282.7 !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated Symmetry fudging + !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -100.4962057957 -4.23E-02 2.92E-04 3.29E-02 282.9 + !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated - d= 0,ls=0.0,diis 6 -100.4981665632 -7.98E-11 5.59E-09 6.54E-12 617.8 - - - Total DFT energy = -100.498166563242 - One electron energy = -150.456779236849 - Coulomb energy = 55.621061760265 - Exchange-Corr. energy = -10.826757260045 - Nuclear repulsion energy = 5.164308173388 - - Numeric. integr. density = 10.000000089445 - - Total iterative time = 3.4s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000E+00 E=-2.468057E+01 Symmetry=a1 - MO Center= -1.2E-19, -1.3E-19, 9.4E-02, r^2= 1.2E-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996399 1 F s - - Vector 2 Occ=2.000000E+00 E=-1.208988E+00 Symmetry=a1 - MO Center= 2.2E-16, 7.4E-16, -5.0E-02, r^2= 3.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 -0.516201 1 F s 2 -0.324809 1 F s - 3 -0.281056 1 F s 5 -0.264922 1 F s - - Vector 3 Occ=2.000000E+00 E=-5.593063E-01 Symmetry=a1 - MO Center= 7.0E-16, 8.9E-17, 2.3E-02, r^2= 5.9E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.334047 1 F pz 12 0.294150 1 F pz - 5 0.194160 1 F s 83 -0.182124 2 H s - 4 0.176620 1 F s 9 0.171676 1 F pz - 18 0.170073 1 F pz 82 -0.151881 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.241170E-01 Symmetry=b2 - MO Center= -2.9E-33, -7.2E-16, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.411002 1 F py 11 0.345679 1 F py - 17 0.262090 1 F py 8 0.201575 1 F py - - Vector 5 Occ=2.000000E+00 E=-4.241170E-01 Symmetry=b1 - MO Center= -1.0E-15, 3.4E-32, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.411002 1 F px 10 -0.345679 1 F px - 16 -0.262090 1 F px 7 -0.201575 1 F px - - Vector 6 Occ=0.000000E+00 E=-2.675750E-02 Symmetry=a1 - MO Center= 1.6E-15, -4.0E-16, -1.2E+00, r^2= 6.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 -0.766930 2 H s 83 -0.228183 2 H s - 97 0.214264 2 H pz 5 0.183507 1 F s - - Vector 7 Occ=0.000000E+00 E= 6.152762E-02 Symmetry=a1 - MO Center= -5.7E-31, 9.0E-32, 2.6E-02, r^2= 1.1E+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -7.097580 1 F s 84 5.948786 2 H s - 97 2.378875 2 H pz 5 -1.710317 1 F s - 21 1.620061 1 F pz 83 1.615741 2 H s - 85 1.310758 2 H s 18 1.021326 1 F pz - 94 0.920349 2 H pz 110 0.253740 2 H d 0 - - Vector 8 Occ=0.000000E+00 E= 1.043564E-01 Symmetry=b1 - MO Center= -1.6E-15, 1.2E-31, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.007687 1 F px 16 -0.557113 1 F px - 95 0.219137 2 H px 92 0.217352 2 H px - 13 -0.158357 1 F px - - Vector 9 Occ=0.000000E+00 E= 1.043564E-01 Symmetry=b2 - MO Center= 1.4E-32, -8.2E-17, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -1.007687 1 F py 17 0.557113 1 F py - 96 -0.219137 2 H py 93 -0.217352 2 H py - 14 0.158357 1 F py - - Vector 10 Occ=0.000000E+00 E= 1.057089E-01 Symmetry=a1 - MO Center= 4.1E-30, -6.6E-30, -3.0E-01, r^2= 9.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 -5.114651 2 H s 6 3.039229 1 F s - 21 -1.864999 1 F pz 83 1.101962 2 H s - 97 -0.900918 2 H pz 85 0.881430 2 H s - 18 0.515677 1 F pz 39 -0.183956 1 F d 0 - 110 -0.178608 2 H d 0 91 0.163184 2 H pz - - Vector 11 Occ=0.000000E+00 E= 1.710243E-01 Symmetry=b2 - MO Center= 2.0E-32, -5.4E-17, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 -2.994057 2 H py 20 2.353806 1 F py - 17 1.486329 1 F py 93 -1.008495 2 H py - 109 -0.749232 2 H d -1 38 -0.663304 1 F d -1 - 33 -0.164102 1 F d -1 104 -0.162486 2 H d -1 - - Vector 12 Occ=0.000000E+00 E= 1.710243E-01 Symmetry=b1 - MO Center= -7.1E-17, 1.6E-32, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 -2.994057 2 H px 19 2.353806 1 F px - 16 1.486329 1 F px 92 -1.008495 2 H px - 111 0.749232 2 H d 1 40 0.663304 1 F d 1 - 35 0.164102 1 F d 1 106 0.162486 2 H d 1 - - Vector 13 Occ=0.000000E+00 E= 1.803225E-01 Symmetry=a1 - MO Center= 4.6E-31, -4.5E-31, -2.5E-01, r^2= 7.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 -3.208397 2 H s 97 2.352258 2 H pz - 18 -2.330031 1 F pz 21 -2.020463 1 F pz - 6 1.756701 1 F s 39 0.994998 1 F d 0 - 110 0.739765 2 H d 0 4 -0.480476 1 F s - 82 -0.332132 2 H s 5 0.296726 1 F s - - Vector 14 Occ=0.000000E+00 E= 2.637356E-01 Symmetry=a1 - MO Center= 2.2E-17, 2.6E-17, -3.9E-01, r^2= 8.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 18.341492 1 F s 84 -16.544579 2 H s - 97 -5.505889 2 H pz 83 -5.355403 2 H s - 5 4.773015 1 F s 18 -3.457464 1 F pz - 21 -2.764529 1 F pz 94 -2.304237 2 H pz - 85 -1.080676 2 H s 15 -0.703448 1 F pz - - Vector 15 Occ=0.000000E+00 E= 4.397629E-01 Symmetry=a1 - MO Center= 2.3E-15, -2.2E-17, -2.0E-01, r^2= 5.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 13.536722 2 H s 6 -12.104088 1 F s - 21 3.219716 1 F pz 97 2.286585 2 H pz - 83 -1.546922 2 H s 18 0.636199 1 F pz - 4 0.601268 1 F s 39 -0.443963 1 F d 0 - 15 -0.405138 1 F pz 94 0.345409 2 H pz - - Vector 16 Occ=0.000000E+00 E= 4.567083E-01 Symmetry=a1 - MO Center= -1.5E-18, 1.3E-17, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 -0.781818 2 H d 2 41 -0.352373 1 F d 2 - - Vector 17 Occ=0.000000E+00 E= 4.567084E-01 Symmetry=a2 - MO Center= -1.5E-17, 1.0E-17, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.781818 2 H d -2 37 0.352373 1 F d -2 - - Vector 18 Occ=0.000000E+00 E= 5.054094E-01 Symmetry=b2 - MO Center= -3.3E-18, -2.3E-15, -9.6E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -4.612133 1 F py 96 3.440837 2 H py - 93 2.784474 2 H py 109 2.713946 2 H d -1 - 38 2.086929 1 F d -1 20 -1.858329 1 F py - 33 0.580625 1 F d -1 104 0.481241 2 H d -1 - 58 -0.360110 1 F f -1 122 0.350917 2 H f -1 - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09042264 - - moments of inertia (a.u.) - ------------------ - 2.906683356562 0.000000000000 0.000000000000 - 0.000000000000 2.906683356562 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.711467 -0.375437 -0.375437 0.039406 - - 2 2 0 0 -4.386717 -2.193358 -2.193358 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.386717 -2.193358 -2.193358 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.811143 -2.772349 -2.772349 2.733556 - - - Parallel integral file used 143 records with 0 large values - - Line search: - step= 1.00 grad=-6.0E-05 hess= 3.0E-05 energy= -100.498167 mode=accept - new step= 1.00 predicted energy= -100.498167 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 F 9.0000 0.00000000 0.00000000 0.17821371 - 2 H 1.0000 0.00000000 0.00000000 -1.56451731 - - Atomic Mass - ----------- - - F 18.998400 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 5.1643081734 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0394060408 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -100.498166563242 - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 F 0.000000 0.000000 0.178214 0.000000 0.000000 0.000000 - 2 H 0.000000 0.000000 -1.564517 0.000000 0.000000 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.06 | 5.31 | - ---------------------------------------- - | WALL | 0.09 | 5.18 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -100.49816656 -3.0E-05 0.00000 0.00000 0.00284 0.00493 832.9 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.92221 0.00000 - - NWChem DFT Module - ----------------- - - - texas integral default override: limxmem = 30000000 - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 126 - number of shells: 34 - Convergence on energy requested: 1.00E-08 - Convergence on density requested: 1.00E-07 - Convergence on gradient requested: 1.00E-07 - - XC Information - -------------- - B3LYP Method XC Potentia - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functiona 0.800 local - Becke 1988 Exchange Functiona 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 - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - F 0.50 70 10.0 590 - H 0.35 60 11.0 590 - Grid pruning is: on - Number of quadrature shells: 130 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 a1 4 b2 5 b1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a1 - - Time after variat. SCF: 624.5 - Time prior to 1st pass: 624.5 - - Integral file = ./dft_semidirect.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 780 Max. records in file = 0 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.773E+05 #integrals = 6.122E+06 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./dft_semidirect.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 903252 - - - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated - Symmetry fudging !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 0 - Stack Space remaining (MW): 91.75 91749691 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4981665632 -1.06E+02 1.54E-09 2.58E-13 626.1 + d= 0,ls=0.0,diis 4 -100.4981154619 -1.91E-03 3.64E-05 3.58E-04 283.2 !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 52 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -100.4981665632 -2.70E-13 7.66E-10 7.23E-14 626.5 - - - Total DFT energy = -100.498166563242 - One electron energy = -150.456782493591 - Coulomb energy = 55.621066622162 - Exchange-Corr. energy = -10.826757888587 - Nuclear repulsion energy = 5.164307196774 - - Numeric. integr. density = 10.000000089445 - - Total iterative time = 2.0s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000E+00 E=-2.468057E+01 Symmetry=a1 - MO Center= 1.2E-19, -2.2E-19, 9.4E-02, r^2= 1.2E-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996399 1 F s - - Vector 2 Occ=2.000000E+00 E=-1.208988E+00 Symmetry=a1 - MO Center= 2.9E-16, -2.7E-16, -5.0E-02, r^2= 3.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.516201 1 F s 2 0.324809 1 F s - 3 0.281056 1 F s 5 0.264922 1 F s - - Vector 3 Occ=2.000000E+00 E=-5.593062E-01 Symmetry=a1 - MO Center= 2.7E-17, -1.5E-15, 2.3E-02, r^2= 5.9E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.334047 1 F pz 12 -0.294150 1 F pz - 5 -0.194160 1 F s 83 0.182124 2 H s - 4 -0.176620 1 F s 9 -0.171676 1 F pz - 18 -0.170074 1 F pz 82 0.151881 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.241170E-01 Symmetry=b1 - MO Center= -1.2E-16, -7.9E-32, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 -0.411002 1 F px 10 -0.345679 1 F px - 16 -0.262090 1 F px 7 -0.201575 1 F px - - Vector 5 Occ=2.000000E+00 E=-4.241170E-01 Symmetry=b2 - MO Center= -5.7E-31, 1.4E-15, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.411002 1 F py 11 -0.345679 1 F py - 17 -0.262090 1 F py 8 -0.201575 1 F py - - Vector 6 Occ=0.000000E+00 E=-2.675751E-02 Symmetry=a1 - MO Center= -6.6E-15, -7.0E-16, -1.2E+00, r^2= 6.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 -0.766930 2 H s 83 -0.228183 2 H s - 97 0.214264 2 H pz 5 0.183507 1 F s - - Vector 7 Occ=0.000000E+00 E= 6.152760E-02 Symmetry=a1 - MO Center= 2.5E-14, 1.4E-14, 2.6E-02, r^2= 1.1E+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -7.097577 1 F s 84 5.948782 2 H s - 97 2.378874 2 H pz 5 -1.710316 1 F s - 21 1.620060 1 F pz 83 1.615740 2 H s - 85 1.310758 2 H s 18 1.021325 1 F pz - 94 0.920349 2 H pz 110 0.253740 2 H d 0 - - Vector 8 Occ=0.000000E+00 E= 1.043564E-01 Symmetry=b1 - MO Center= -2.0E-14, 3.0E-29, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.007687 1 F px 16 0.557113 1 F px - 95 -0.219137 2 H px 92 -0.217352 2 H px - 13 0.158357 1 F px - - Vector 9 Occ=0.000000E+00 E= 1.043564E-01 Symmetry=b2 - MO Center= 7.7E-30, -6.3E-15, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.007687 1 F py 17 -0.557113 1 F py - 96 0.219137 2 H py 93 0.217352 2 H py - 14 -0.158357 1 F py - - Vector 10 Occ=0.000000E+00 E= 1.057089E-01 Symmetry=a1 - MO Center= -1.1E-17, 2.8E-17, -3.0E-01, r^2= 9.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 5.114653 2 H s 6 -3.039231 1 F s - 21 1.865000 1 F pz 83 -1.101960 2 H s - 97 0.900919 2 H pz 85 -0.881430 2 H s - 18 -0.515676 1 F pz 39 0.183956 1 F d 0 - 110 0.178608 2 H d 0 91 -0.163184 2 H pz - - Vector 11 Occ=0.000000E+00 E= 1.710243E-01 Symmetry=b2 - MO Center= -2.9E-30, -6.5E-15, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 -2.994057 2 H py 20 2.353806 1 F py - 17 1.486328 1 F py 93 -1.008495 2 H py - 109 -0.749231 2 H d -1 38 -0.663304 1 F d -1 - 33 -0.164102 1 F d -1 104 -0.162486 2 H d -1 - - Vector 12 Occ=0.000000E+00 E= 1.710243E-01 Symmetry=b1 - MO Center= 1.1E-15, 8.6E-31, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 -2.994057 2 H px 19 2.353806 1 F px - 16 1.486328 1 F px 92 -1.008495 2 H px - 111 0.749231 2 H d 1 40 0.663304 1 F d 1 - 35 0.164102 1 F d 1 106 0.162486 2 H d 1 - - Vector 13 Occ=0.000000E+00 E= 1.803225E-01 Symmetry=a1 - MO Center= 2.5E-29, 1.4E-30, -2.5E-01, r^2= 7.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 -3.208395 2 H s 97 2.352257 2 H pz - 18 -2.330029 1 F pz 21 -2.020463 1 F pz - 6 1.756700 1 F s 39 0.994998 1 F d 0 - 110 0.739764 2 H d 0 4 -0.480476 1 F s - 82 -0.332132 2 H s 5 0.296725 1 F s - - Vector 14 Occ=0.000000E+00 E= 2.637355E-01 Symmetry=a1 - MO Center= -4.2E-16, 3.4E-15, -3.9E-01, r^2= 8.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 18.341486 1 F s 84 -16.544571 2 H s - 97 -5.505888 2 H pz 83 -5.355401 2 H s - 5 4.773012 1 F s 18 -3.457464 1 F pz - 21 -2.764529 1 F pz 94 -2.304237 2 H pz - 85 -1.080676 2 H s 15 -0.703448 1 F pz - - Vector 15 Occ=0.000000E+00 E= 4.397629E-01 Symmetry=a1 - MO Center= 4.3E-15, 6.9E-15, -2.0E-01, r^2= 5.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 13.536726 2 H s 6 -12.104091 1 F s - 21 3.219716 1 F pz 97 2.286588 2 H pz - 83 -1.546921 2 H s 18 0.636200 1 F pz - 4 0.601267 1 F s 39 -0.443963 1 F d 0 - 15 -0.405138 1 F pz 94 0.345410 2 H pz - - Vector 16 Occ=0.000000E+00 E= 4.567083E-01 Symmetry=a1 - MO Center= 6.7E-18, 1.4E-17, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 0.781818 2 H d 2 41 0.352373 1 F d 2 - - Vector 17 Occ=0.000000E+00 E= 4.567084E-01 Symmetry=a2 - MO Center= 9.0E-18, -1.0E-17, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 -0.781818 2 H d -2 37 -0.352373 1 F d -2 - - Vector 18 Occ=0.000000E+00 E= 5.054094E-01 Symmetry=b2 - MO Center= -1.4E-17, -9.4E-15, -9.6E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.612132 1 F py 96 -3.440836 2 H py - 93 -2.784473 2 H py 109 -2.713946 2 H d -1 - 38 -2.086929 1 F d -1 20 1.858329 1 F py - 33 -0.580625 1 F d -1 104 -0.481241 2 H d -1 - 58 0.360109 1 F f -1 122 -0.350917 2 H f -1 - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09042278 - - moments of inertia (a.u.) - ------------------ - 2.906684455919 0.000000000000 0.000000000000 - 0.000000000000 2.906684455919 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.711467 -0.375437 -0.375437 0.039407 - - 2 2 0 0 -4.386717 -2.193358 -2.193358 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.386717 -2.193358 -2.193358 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.811143 -2.772350 -2.772350 2.733557 - - - Parallel integral file used 144 records with 0 large values - - Line search: - step= 1.00 grad=-6.7E-14 hess=-6.1E-14 energy= -100.498167 mode=accept - new step= 1.00 predicted energy= -100.498167 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 F 9.0000 0.00000000 0.00000000 0.17821387 - 2 H 1.0000 0.00000000 0.00000000 -1.56451747 - - Atomic Mass - ----------- - - F 18.998400 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 5.1643071968 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0394073591 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem DFT Module - ----------------- - - - - The DFT is already converged - - Total DFT energy = -100.498166563242 - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 F 0.000000 0.000000 0.178214 0.000000 0.000000 0.000000 - 2 H 0.000000 0.000000 -1.564517 0.000000 0.000000 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.06 | 5.24 | - ---------------------------------------- - | WALL | 0.09 | 5.15 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -100.49816656 -1.3E-13 0.00000 0.00000 0.00000 0.00000 841.6 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.92221 0.00000 - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -100.49816656 -1.3E-13 0.00000 0.00000 0.00000 0.00000 841.6 - ok ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.92221 0.00000 - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 F 9.0000 0.00000000 0.00000000 0.17821387 - 2 H 1.0000 0.00000000 0.00000000 -1.56451747 - - Atomic Mass - ----------- - - F 18.998400 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 5.1643071968 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0394073591 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - Final and change from initial internal coordinates - -------------------------------------------------- - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Change - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.92221 0.00521 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | a.u. - ------------------------------------------------------------------------------ - 2 H | 1 F | 1.74273 | 1.74273 - ------------------------------------------------------------------------------ - number of included internuclear distances: 1 - ============================================================================== - - - - - Task times cpu: 28.6s wall: 29.4s - - - NWChem Input Module - ------------------- - - - - - NWChem Nuclear Hessian and Frequency Analysis - --------------------------------------------- - - - - NWChem Analytic Hessian - ----------------------- - - NWChem DFT Module - ----------------- - - - texas integral default override: limxmem = 30000000 - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 126 - number of shells: 34 - Convergence on energy requested: 1.00E-08 - Convergence on density requested: 1.00E-07 - Convergence on gradient requested: 1.00E-07 - - XC Information - -------------- - B3LYP Method XC Potentia - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functiona 0.800 local - Becke 1988 Exchange Functiona 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 - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - F 0.50 70 10.0 590 - H 0.35 60 11.0 590 - Grid pruning is: on - Number of quadrature shells: 130 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-09 - - - Loading old vectors from job with title : - - - - Time after variat. SCF: 633.0 - Time prior to 1st pass: 633.0 - - Grid_pts file = ./dft_semidirect.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 903252 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 39.26 39256198 - Stack Space remaining (MW): 91.75 91749691 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4981665632 -1.06E+02 9.00E-10 4.05E-14 634.6 - d= 0,ls=0.0,diis 2 -100.4981665632 5.40E-13 5.41E-10 9.55E-14 636.1 - - - Total DFT energy = -100.498166563241 - One electron energy = -150.456782391027 - Coulomb energy = 55.621066506585 - Exchange-Corr. energy = -10.826757875572 - Nuclear repulsion energy = 5.164307196774 - - Numeric. integr. density = 10.000000089436 - - Total iterative time = 3.0s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000E+00 E=-2.468057E+01 - MO Center= -3.2E-17, -2.6E-19, 9.4E-02, r^2= 1.2E-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.996399 1 F s - - Vector 2 Occ=2.000000E+00 E=-1.208988E+00 - MO Center= 1.3E-14, -8.7E-16, -5.0E-02, r^2= 3.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.516201 1 F s 2 0.324809 1 F s - 3 0.281056 1 F s 5 0.264922 1 F s - - Vector 3 Occ=2.000000E+00 E=-5.593062E-01 - MO Center= -2.1E-13, -3.1E-16, 2.3E-02, r^2= 5.9E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.334047 1 F pz 12 -0.294150 1 F pz - 5 -0.194160 1 F s 83 0.182124 2 H s - 4 -0.176620 1 F s 9 -0.171676 1 F pz - 18 -0.170074 1 F pz 82 0.151881 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.241170E-01 - MO Center= 3.2E-15, 2.0E-14, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.410999 1 F py 11 -0.345676 1 F py - 17 -0.262088 1 F py 8 -0.201573 1 F py - - Vector 5 Occ=2.000000E+00 E=-4.241170E-01 - MO Center= -4.8E-12, -1.9E-14, 6.6E-02, r^2= 5.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.410999 1 F px 10 0.345676 1 F px - 16 0.262088 1 F px 7 0.201573 1 F px - - Vector 6 Occ=0.000000E+00 E=-2.675751E-02 - MO Center= 2.1E-10, -5.0E-15, -1.2E+00, r^2= 6.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 -0.766930 2 H s 83 -0.228183 2 H s - 97 0.214264 2 H pz 5 0.183507 1 F s - - Vector 7 Occ=0.000000E+00 E= 6.152761E-02 - MO Center= -6.7E-09, 1.9E-14, 2.6E-02, r^2= 1.1E+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -7.097577 1 F s 84 5.948782 2 H s - 97 2.378874 2 H pz 5 -1.710316 1 F s - 21 1.620060 1 F pz 83 1.615740 2 H s - 85 1.310758 2 H s 18 1.021325 1 F pz - 94 0.920349 2 H pz 110 0.253740 2 H d 0 - - Vector 8 Occ=0.000000E+00 E= 1.043564E-01 - MO Center= 1.2E-11, -3.1E-16, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.007687 1 F px 16 -0.557113 1 F px - 95 0.219137 2 H px 92 0.217352 2 H px - 13 -0.158357 1 F px - - Vector 9 Occ=0.000000E+00 E= 1.043564E-01 - MO Center= -3.7E-13, -7.7E-14, -1.0E-01, r^2= 6.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.007687 1 F py 17 -0.557113 1 F py - 96 0.219137 2 H py 93 0.217352 2 H py - 14 -0.158357 1 F py - - Vector 10 Occ=0.000000E+00 E= 1.057089E-01 - MO Center= 6.6E-09, 6.2E-14, -3.0E-01, r^2= 9.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 5.114653 2 H s 6 -3.039231 1 F s - 21 1.865000 1 F pz 83 -1.101960 2 H s - 97 0.900919 2 H pz 85 -0.881430 2 H s - 18 -0.515676 1 F pz 39 0.183956 1 F d 0 - 110 0.178608 2 H d 0 91 -0.163184 2 H pz - - Vector 11 Occ=0.000000E+00 E= 1.710243E-01 - MO Center= -4.3E-13, -3.3E-14, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 -2.994057 2 H py 20 2.353806 1 F py - 17 1.486328 1 F py 93 -1.008495 2 H py - 109 -0.749231 2 H d -1 38 -0.663304 1 F d -1 - 33 -0.164102 1 F d -1 104 -0.162486 2 H d -1 - - Vector 12 Occ=0.000000E+00 E= 1.710243E-01 - MO Center= -1.8E-09, -1.6E-15, -2.3E-01, r^2= 7.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 -2.994057 2 H px 19 2.353806 1 F px - 16 1.486328 1 F px 92 -1.008495 2 H px - 111 0.749231 2 H d 1 40 0.663304 1 F d 1 - 35 0.164102 1 F d 1 106 0.162486 2 H d 1 - - Vector 13 Occ=0.000000E+00 E= 1.803225E-01 - MO Center= 2.0E-09, 2.7E-14, -2.5E-01, r^2= 7.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 83 3.208395 2 H s 97 -2.352257 2 H pz - 18 2.330029 1 F pz 21 2.020463 1 F pz - 6 -1.756700 1 F s 39 -0.994998 1 F d 0 - 110 -0.739764 2 H d 0 4 0.480476 1 F s - 82 0.332132 2 H s 5 -0.296725 1 F s - - Vector 14 Occ=0.000000E+00 E= 2.637355E-01 - MO Center= -5.0E-10, -3.7E-15, -3.9E-01, r^2= 8.2E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 18.341486 1 F s 84 -16.544572 2 H s - 97 -5.505888 2 H pz 83 -5.355401 2 H s - 5 4.773012 1 F s 18 -3.457464 1 F pz - 21 -2.764529 1 F pz 94 -2.304237 2 H pz - 85 -1.080676 2 H s 15 -0.703448 1 F pz - - Vector 15 Occ=0.000000E+00 E= 4.397629E-01 - MO Center= 2.1E-10, -1.5E-14, -2.0E-01, r^2= 5.3E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 84 13.536726 2 H s 6 -12.104091 1 F s - 21 3.219716 1 F pz 97 2.286588 2 H pz - 83 -1.546921 2 H s 18 0.636200 1 F pz - 4 0.601267 1 F s 39 -0.443963 1 F d 0 - 15 -0.405138 1 F pz 94 0.345410 2 H pz - - Vector 16 Occ=0.000000E+00 E= 4.567084E-01 - MO Center= 6.8E-13, -1.3E-15, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 112 0.781818 2 H d 2 41 0.352373 1 F d 2 - - Vector 17 Occ=0.000000E+00 E= 4.567084E-01 - MO Center= 6.9E-13, -2.2E-16, -5.2E-01, r^2= 2.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 108 0.781818 2 H d -2 37 0.352373 1 F d -2 - - Vector 18 Occ=0.000000E+00 E= 5.054094E-01 - MO Center= 2.9E-14, 1.8E-14, -9.6E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -4.612132 1 F py 96 3.440836 2 H py - 93 2.784473 2 H py 109 2.713946 2 H d -1 - 38 2.086929 1 F d -1 20 -1.858329 1 F py - 33 0.580625 1 F d -1 104 0.481241 2 H d -1 - 58 -0.360109 1 F f -1 122 0.350917 2 H f -1 - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09042278 - - moments of inertia (a.u.) - ------------------ - 2.906684455919 0.000000000000 0.000000000000 - 0.000000000000 2.906684455919 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.711467 -0.375437 -0.375437 0.039407 - - 2 2 0 0 -4.386717 -2.193359 -2.193359 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.386717 -2.193359 -2.193359 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.811143 -2.772350 -2.772350 2.733557 - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - stpr_wrt_fd_from_sq: overwrite of existing file:./dft_semidirect.hess - stpr_wrt_fd_dipole: overwrite of existing file./dft_semidirect.fd_ddipole - - HESSIAN: the one electron contributions are done in 0.2s - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - - HESSIAN: 2-el 1st deriv. term done in 11.8s - - texas integral default override: limxmem = 30000000 - - HESSIAN: 2-el 2nd deriv. term done in 26.7s - - stpr_wrt_fd_from_sq: overwrite of existing file:./dft_semidirect.hess - stpr_wrt_fd_dipole: overwrite of existing file./dft_semidirect.fd_ddipole - - HESSIAN: the two electron contributions are done in 44.2s - - texas integral default override: limxmem = 30000000 - texas integral default override: limxmem = 30000000 - NWChem CPHF Module - ------------------ - - - texas integral default override: limxmem = 30000000 - scftype = RHF - nclosed = 5 - nopen = 0 - variables = 605 - # of vectors = 6 - tolerance = 0.10E-03 - level shift = 0.00E+00 - max iterations = 50 - max subspace = 60 - - - -Iterative solution of linear equations - No. of variables 605 - No. of equations 6 - Maximum subspace 60 - Iterations 50 - Convergence 1.0E-04 - Start time 901.8 - - - iter nsub residual time - ---- ------ -------- --------- - 1 6 1.90E-01 911.8 - 2 12 1.33E-01 921.9 - 3 18 1.20E-02 931.9 - 4 24 7.43E-04 941.9 - 5 30 3.47E-05 951.6 - HESSIAN: the CPHF contributions are done - stpr_wrt_fd_from_sq: overwrite of existing file:./dft_semidirect.hess - stpr_wrt_fd_dipole: overwrite of existing file./dft_semidirect.fd_ddipole - HESSIAN: the Hessian is done - - - Vibrational analysis via the FX method - - See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - - Vib: Default input used - - Nuclear Hessian passed symmetry test - - - - ---------------------------- Atom information ---------------------------- - atom # X Y Z mass - -------------------------------------------------------------------------- - F 1 0.0000000E+00 0.0000000E+00 1.7821387E-01 1.8998400E+01 - H 2 0.0000000E+00 0.0000000E+00 -1.5645175E+00 1.0078250E+00 - -------------------------------------------------------------------------- - - - - - ---------------------------------------------------- - MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) - ---------------------------------------------------- - - - 1 2 3 4 5 6 - ----- ----- ----- ----- ----- - 1 -1.92371E-01 - 2 5.83152E-11-1.92371E-01 - 3 -1.55273E-08-5.66614E-10 3.15158E+01 - 4 -5.94519E-04 7.60304E-11-1.41093E-08 1.77789E-03 - 5 1.45714E-10-5.94508E-04-1.36618E-09-6.30885E-10 1.77784E-03 - 6 6.86404E-08 2.55266E-09-1.37667E+02-2.99919E-07-1.10817E-08 5.97717E+02 - - - - ------------------------------------------------- - NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES - ------------------------------------------------- - (Frequencies expressed in cm-1) - - 1 2 3 4 5 6 - - Frequency -71.30 -71.30 -69.37 6.86 6.86 4078.24 - - 1 -0.00463 0.22938 0.00000 -0.00001 -0.00070 0.00000 - 2 0.22938 0.00463 0.00000 -0.00070 0.00001 0.00000 - 3 0.00000 0.00000 0.22358 0.00000 0.00000 -0.05148 - 4 -0.00006 0.00305 0.00000 0.01309 0.99602 0.00000 - 5 0.00305 0.00006 0.00000 0.99602 -0.01309 0.00000 - 6 0.00000 0.00000 0.22351 0.00000 0.00000 0.97071 - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Derivative Dipole Moments (debye/angs) - Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] - ------ ---------- || ------------------ ------------------ ----------------- - 1 -71.298 || 0.009 -0.444 0.000 - 2 -71.298 || -0.444 -0.009 0.000 - 3 -69.373 || 0.000 0.000 0.000 - 4 6.858 || 0.026 1.954 0.000 - 5 6.858 || 1.954 -0.026 0.000 - 6 4078.240 || 0.000 0.000 1.621 - ---------------------------------------------------------------------------- - - - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Infra Red Intensities - Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] - ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -71.298 || 0.008541 0.197 8.326 1.109 - 2 -71.298 || 0.008541 0.197 8.326 1.109 - 3 -69.373 || 0.000000 0.000 0.000 0.000 - 4 6.858 || 0.165605 3.821 161.440 21.498 - 5 6.858 || 0.165605 3.821 161.440 21.498 - 6 4078.240 || 0.113901 2.628 111.037 14.786 - ---------------------------------------------------------------------------- - - - - - - Vibrational analysis via the FX method - --- with translations and rotations projected out --- - --- via the Eckart algorithm --- - Dependent rotation vector no. 3 - found in ECKART; assuming linear geometry - Projected Nuclear Hessian trans-rot subspace norm:3.0815E-33 - (should be close to zero!) - - -From the projected analysis -The Zero-Point Energy (Kcal/mol) = 5.82751662 - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.09042278 - - moments of inertia (a.u.) - ------------------ - 2.906684455919 0.000000000000 0.000000000000 - 0.000000000000 2.906684455919 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Rotational Constants - -------------------- - A= 0.000000 cm-1 ( 0.000000 K) - B= 20.710943 cm-1 ( 29.797761 K) - C= 20.710943 cm-1 ( 29.797761 K) - - - Temperature = 298.15K - - - Linear Molecule - - Zero-Point correction to Energy = 5.823 kcal/mol ( 0.009280 au) - Thermal correction to Energy = 7.304 kcal/mol ( 0.011639 au) - Thermal correction to Enthalpy = 7.896 kcal/mol ( 0.012583 au) - - Total Entropy = 41.467 cal/mol-K - - Translational = 34.906 cal/mol-K (mol. weight = 20.0062) - - Rotational = 6.561 cal/mol-K (symmetry # = 1) - - Vibrational = 0.000 cal/mol-K - - Cv (constant volume heat capacity) = 4.966 cal/mol-K - - Translational = 2.979 cal/mol-K - - Rotational = 1.986 cal/mol-K - - Vibrational = 0.000 cal/mol-K - - - - ------------------------------------------------- - NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES - ------------------------------------------------- - (Projected Frequencies expressed in cm-1) - - 1 2 3 4 5 6 - - P.Frequency 0.00 0.00 0.00 0.00 0.00 4075.19 - - 1 0.00000 0.16865 0.00000 0.00000 0.15554 0.00000 - 2 0.00000 0.00000 0.16223 0.16223 0.00000 0.00000 - 3 0.22357 0.00000 0.00000 0.00000 0.00000 -0.05149 - 4 0.00000 -0.67533 0.00000 0.00000 0.73223 0.00000 - 5 0.00000 0.00000 -0.70436 0.70436 0.00000 0.00000 - 6 0.22357 0.00000 0.00000 0.00000 0.00000 0.97070 - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) - Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] - ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || 0.000 0.000 0.000 - 2 0.000 || -1.655 0.000 0.000 - 3 0.000 || 0.000 -1.699 0.000 - 4 0.000 || 0.000 1.063 0.000 - 5 0.000 || 1.131 0.000 0.000 - 6 4075.186 || 0.000 0.000 1.621 - ---------------------------------------------------------------------------- - - - - - - ---------------------------------------------------------------------------- - Normal Eigenvalue || Projected Infra Red Intensities - Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] - ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.000000 0.000 0.000 0.000 - 2 0.000 || 0.118717 2.739 115.731 15.411 - 3 0.000 || 0.125162 2.888 122.014 16.248 - 4 0.000 || 0.048984 1.130 47.752 6.359 - 5 0.000 || 0.055429 1.279 54.035 7.196 - 6 4075.186 || 0.113901 2.628 111.037 14.786 - ---------------------------------------------------------------------------- - - - - vib:animation F - - Task times cpu: 83.9s wall: 110.0s - - - NWChem Input Module - ------------------- - - - NWChem DFT Module - ----------------- - - - texas integral default override: limxmem = 30000000 - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 30 - This is a Direct SCF calculation. - AO basis - number of functions: 126 - number of shells: 34 - Convergence on energy requested: 1.00E-08 - Convergence on density requested: 1.00E-07 - Convergence on gradient requested: 1.00E-07 - - XC Information - -------------- - B3LYP Method XC Potentia - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functiona 0.800 local - Becke 1988 Exchange Functiona 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 - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - F 0.50 70 10.0 590 - H 0.35 60 11.0 590 - Grid pruning is: on - Number of quadrature shells: 130 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00E-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00E-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00E-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 a1 4 b2 5 b1 - 6 a1 7 a1 8 b1 9 b2 10 a1 - 11 b2 12 b1 13 a1 14 a1 15 a1 - - Time after variat. SCF: 716.9 - Time prior to 1st pass: 716.9 - - Grid_pts file = ./dft_semidirect.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 903252 + !! scf_movecs_sym_adapt: 54 vectors were symmetry contaminated + d= 0,ls=0.0,diis 5 -100.4981381748 -2.27E-05 5.83E-06 7.28E-06 283.4 !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated @@ -8419,198 +1772,191 @@ The Zero-Point Energy (Kcal/mol) = 5.82751662 !! scf_movecs_sym_adapt: 58 vectors were symmetry contaminated - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 39.26 39256198 - Stack Space remaining (MW): 91.75 91749691 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4981665632 -1.06E+02 8.59E-12 2.63E-18 718.7 - Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.0,diis 6 -100.4981387244 -5.50E-07 2.45E-07 1.19E-08 283.7 !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 60 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 56 vectors were symmetry contaminated - d= 0,ls=0.0,diis 2 -100.4981665632 2.84E-13 5.98E-12 2.70E-18 720.4 + d= 0,ls=0.0,diis 7 -100.4981387253 -8.97E-10 2.67E-08 1.36E-10 283.9 - Total DFT energy = -100.498166563239 - One electron energy = -150.456783041767 - Coulomb energy = 55.621067250263 - Exchange-Corr. energy = -10.826757968508 - Nuclear repulsion energy = 5.164307196774 + Total DFT energy = -100.498138725333 + One electron energy = -150.506484289545 + Coulomb energy = 55.644152933221 + Exchange-Corr. energy = -10.829474903307 + Nuclear repulsion energy = 5.193667534298 - Numeric. integr. density = 10.000000089437 + Numeric. integr. density = 10.000002596075 - Total iterative time = 3.5s + Total iterative time = 2.9s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000E+00 E=-2.468057E+01 Symmetry=a1 - MO Center= 2.9E-15, -9.4E-16, 9.4E-02, r^2= 1.2E-02 + Vector 1 Occ=2.000000E+00 E=-2.468046E+01 Symmetry=a1 + MO Center= 5.3E-19, -1.0E-19, 9.2E-02, r^2= 1.2E-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.996399 1 F s + 1 -0.996420 1 F s - Vector 2 Occ=2.000000E+00 E=-1.208988E+00 Symmetry=a1 - MO Center= -2.8E-13, 7.5E-13, -5.0E-02, r^2= 3.7E-01 + Vector 2 Occ=2.000000E+00 E=-1.210672E+00 Symmetry=a1 + MO Center= -9.3E-17, 4.5E-16, -5.4E-02, r^2= 3.7E-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.516201 1 F s 2 -0.324809 1 F s - 3 -0.281056 1 F s 5 -0.264922 1 F s + 4 0.515375 1 F s 2 0.324563 1 F s + 3 0.280845 1 F s 5 0.264064 1 F s - Vector 3 Occ=2.000000E+00 E=-5.593062E-01 Symmetry=a1 - MO Center= 2.5E-13, -6.6E-13, 2.3E-02, r^2= 5.9E-01 + Vector 3 Occ=2.000000E+00 E=-5.605288E-01 Symmetry=a1 + MO Center= 4.7E-15, 1.8E-15, 2.4E-02, r^2= 5.9E-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.334047 1 F pz 12 0.294150 1 F pz - 5 0.194160 1 F s 83 -0.182124 2 H s - 4 0.176620 1 F s 9 0.171676 1 F pz - 18 0.170074 1 F pz 82 -0.151881 2 H s + 15 -0.333770 1 F pz 12 -0.294339 1 F pz + 5 -0.196507 1 F s 83 0.182494 2 H s + 4 -0.178217 1 F s 9 -0.171799 1 F pz + 18 -0.169550 1 F pz 82 0.151827 2 H s - Vector 4 Occ=2.000000E+00 E=-4.241170E-01 Symmetry=b1 - MO Center= -4.0E-13, 2.7E-24, 6.6E-02, r^2= 5.0E-01 + Vector 4 Occ=2.000000E+00 E=-4.245874E-01 Symmetry=b2 + MO Center= -1.1E-30, -2.3E-15, 6.3E-02, r^2= 5.0E-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.411002 1 F px 10 -0.345679 1 F px - 16 -0.262090 1 F px 7 -0.201575 1 F px + 14 -0.410940 1 F py 11 -0.345668 1 F py + 17 -0.261755 1 F py 8 -0.201559 1 F py - Vector 5 Occ=2.000000E+00 E=-4.241170E-01 Symmetry=b2 - MO Center= -1.6E-24, -4.0E-13, 6.6E-02, r^2= 5.0E-01 + Vector 5 Occ=2.000000E+00 E=-4.245874E-01 Symmetry=b1 + MO Center= -4.6E-15, -2.6E-30, 6.3E-02, r^2= 5.0E-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -0.411002 1 F py 11 -0.345679 1 F py - 17 -0.262090 1 F py 8 -0.201575 1 F py + 13 -0.410940 1 F px 10 -0.345668 1 F px + 16 -0.261755 1 F px 7 -0.201559 1 F px - Vector 6 Occ=0.000000E+00 E=-2.675751E-02 Symmetry=a1 - MO Center= 4.0E-12, -5.7E-12, -1.2E+00, r^2= 6.4E+00 + Vector 6 Occ=0.000000E+00 E=-2.617886E-02 Symmetry=a1 + MO Center= -6.4E-17, 4.0E-17, -1.2E+00, r^2= 6.4E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -0.766930 2 H s 83 -0.228183 2 H s - 97 0.214264 2 H pz 5 0.183507 1 F s + 85 -0.775020 2 H s 83 -0.232096 2 H s + 97 0.210044 2 H pz 5 0.188515 1 F s + 18 -0.151953 1 F pz - Vector 7 Occ=0.000000E+00 E= 6.152761E-02 Symmetry=a1 - MO Center= 5.1E-12, 8.0E-12, 2.6E-02, r^2= 1.1E+01 + Vector 7 Occ=0.000000E+00 E= 6.194331E-02 Symmetry=a1 + MO Center= -1.3E-14, -1.9E-14, 3.5E-02, r^2= 1.1E+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -7.097577 1 F s 84 5.948783 2 H s - 97 2.378874 2 H pz 5 -1.710316 1 F s - 21 1.620060 1 F pz 83 1.615740 2 H s - 85 1.310758 2 H s 18 1.021325 1 F pz - 94 0.920349 2 H pz 110 0.253740 2 H d 0 + 6 -7.210091 1 F s 84 6.069699 2 H s + 97 2.401057 2 H pz 5 -1.739361 1 F s + 21 1.643032 1 F pz 83 1.641862 2 H s + 85 1.302413 2 H s 18 1.029481 1 F pz + 94 0.929057 2 H pz 110 0.255283 2 H d 0 - Vector 8 Occ=0.000000E+00 E= 1.043564E-01 Symmetry=b2 - MO Center= 6.0E-25, -1.1E-12, -1.0E-01, r^2= 6.1E+00 + Vector 8 Occ=0.000000E+00 E= 1.043817E-01 Symmetry=b2 + MO Center= 8.7E-30, 1.6E-14, -9.8E-02, r^2= 6.1E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.007687 1 F py 17 -0.557113 1 F py - 96 0.219137 2 H py 93 0.217352 2 H py - 14 -0.158357 1 F py + 20 -1.015265 1 F py 17 0.558277 1 F py + 93 -0.219975 2 H py 96 -0.210393 2 H py + 14 0.160842 1 F py - Vector 9 Occ=0.000000E+00 E= 1.043564E-01 Symmetry=b1 - MO Center= -6.1E-12, 1.5E-23, -1.0E-01, r^2= 6.1E+00 + Vector 9 Occ=0.000000E+00 E= 1.043817E-01 Symmetry=b1 + MO Center= 1.6E-14, 8.3E-30, -9.8E-02, r^2= 6.1E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.007687 1 F px 16 0.557113 1 F px - 95 -0.219137 2 H px 92 -0.217352 2 H px - 13 0.158357 1 F px + 19 -1.015265 1 F px 16 0.558277 1 F px + 92 -0.219975 2 H px 95 -0.210393 2 H px + 13 0.160842 1 F px - Vector 10 Occ=0.000000E+00 E= 1.057089E-01 Symmetry=a1 - MO Center= 2.4E-26, 5.8E-27, -3.0E-01, r^2= 9.4E+00 + Vector 10 Occ=0.000000E+00 E= 1.062198E-01 Symmetry=a1 + MO Center= 6.1E-17, 8.0E-17, -3.1E-01, r^2= 9.4E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 -5.114653 2 H s 6 3.039231 1 F s - 21 -1.865000 1 F pz 83 1.101960 2 H s - 97 -0.900919 2 H pz 85 0.881430 2 H s - 18 0.515676 1 F pz 39 -0.183956 1 F d 0 - 110 -0.178608 2 H d 0 91 0.163184 2 H pz + 84 -5.025192 2 H s 6 2.926027 1 F s + 21 -1.844810 1 F pz 83 1.164405 2 H s + 85 0.896621 2 H s 97 -0.852153 2 H pz + 18 0.550206 1 F pz 39 -0.189219 1 F d 0 + 110 -0.172111 2 H d 0 91 0.167292 2 H pz - Vector 11 Occ=0.000000E+00 E= 1.710243E-01 Symmetry=b2 - MO Center= -2.2E-25, -3.1E-13, -2.3E-01, r^2= 7.6E+00 + Vector 11 Occ=0.000000E+00 E= 1.711753E-01 Symmetry=b1 + MO Center= -4.0E-15, 1.1E-30, -2.3E-01, r^2= 7.6E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 2.994057 2 H py 20 -2.353806 1 F py - 17 -1.486328 1 F py 93 1.008495 2 H py - 109 0.749231 2 H d -1 38 0.663304 1 F d -1 - 33 0.164102 1 F d -1 104 0.162486 2 H d -1 + 95 -3.013381 2 H px 19 2.363951 1 F px + 16 1.508659 1 F px 92 -1.025657 2 H px + 111 0.753767 2 H d 1 40 0.667076 1 F d 1 + 35 0.168565 1 F d 1 106 0.165625 2 H d 1 - Vector 12 Occ=0.000000E+00 E= 1.710243E-01 Symmetry=b1 - MO Center= 2.9E-12, -2.9E-25, -2.3E-01, r^2= 7.6E+00 + Vector 12 Occ=0.000000E+00 E= 1.711753E-01 Symmetry=b2 + MO Center= -5.8E-31, 2.0E-15, -2.3E-01, r^2= 7.6E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 2.994057 2 H px 19 -2.353806 1 F px - 16 -1.486328 1 F px 92 1.008495 2 H px - 111 -0.749231 2 H d 1 40 -0.663304 1 F d 1 - 35 -0.164102 1 F d 1 106 -0.162486 2 H d 1 + 96 3.013381 2 H py 20 -2.363951 1 F py + 17 -1.508659 1 F py 93 1.025657 2 H py + 109 0.753767 2 H d -1 38 0.667076 1 F d -1 + 33 0.168565 1 F d -1 104 0.165625 2 H d -1 - Vector 13 Occ=0.000000E+00 E= 1.803225E-01 Symmetry=a1 - MO Center= 4.9E-27, 8.6E-27, -2.5E-01, r^2= 7.5E+00 + Vector 13 Occ=0.000000E+00 E= 1.803379E-01 Symmetry=a1 + MO Center= 2.3E-29, 1.2E-29, -2.5E-01, r^2= 7.5E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 3.208395 2 H s 97 -2.352257 2 H pz - 18 2.330029 1 F pz 21 2.020463 1 F pz - 6 -1.756700 1 F s 39 -0.994998 1 F d 0 - 110 -0.739764 2 H d 0 4 0.480476 1 F s - 82 0.332132 2 H s 5 -0.296725 1 F s + 83 3.261444 2 H s 18 2.368188 1 F pz + 97 -2.366060 2 H pz 21 2.029403 1 F pz + 6 -1.770903 1 F s 39 -1.000399 1 F d 0 + 110 -0.743336 2 H d 0 4 0.481245 1 F s + 82 0.340554 2 H s 5 -0.339246 1 F s - Vector 14 Occ=0.000000E+00 E= 2.637355E-01 Symmetry=a1 - MO Center= -1.0E-11, 8.7E-14, -3.9E-01, r^2= 8.2E+00 + Vector 14 Occ=0.000000E+00 E= 2.646232E-01 Symmetry=a1 + MO Center= 1.0E-14, 9.5E-15, -4.0E-01, r^2= 8.2E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 18.341486 1 F s 84 -16.544572 2 H s - 97 -5.505888 2 H pz 83 -5.355401 2 H s - 5 4.773013 1 F s 18 -3.457464 1 F pz - 21 -2.764529 1 F pz 94 -2.304237 2 H pz - 85 -1.080676 2 H s 15 -0.703448 1 F pz + 6 -18.556964 1 F s 84 16.788090 2 H s + 97 5.541574 2 H pz 83 5.404877 2 H s + 5 -4.844769 1 F s 18 3.469230 1 F pz + 21 2.788087 1 F pz 94 2.323623 2 H pz + 85 1.075150 2 H s 15 0.708048 1 F pz - Vector 15 Occ=0.000000E+00 E= 4.397629E-01 Symmetry=a1 - MO Center= 6.3E-12, -1.3E-12, -2.0E-01, r^2= 5.3E+00 + Vector 15 Occ=0.000000E+00 E= 4.412961E-01 Symmetry=a1 + MO Center= 2.5E-14, 2.6E-14, -1.9E-01, r^2= 5.3E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 -13.536726 2 H s 6 12.104091 1 F s - 21 -3.219716 1 F pz 97 -2.286588 2 H pz - 83 1.546921 2 H s 18 -0.636200 1 F pz - 4 -0.601267 1 F s 39 0.443963 1 F d 0 - 15 0.405138 1 F pz 94 -0.345410 2 H pz + 84 13.413067 2 H s 6 -11.994879 1 F s + 21 3.205866 1 F pz 97 2.206613 2 H pz + 83 -1.602018 2 H s 4 0.621987 1 F s + 18 0.615883 1 F pz 39 -0.451887 1 F d 0 + 15 -0.419881 1 F pz 94 0.295023 2 H pz - Vector 16 Occ=0.000000E+00 E= 4.567084E-01 Symmetry=a1 - MO Center= -8.1E-12, 7.4E-12, -5.2E-01, r^2= 2.8E+00 + Vector 16 Occ=0.000000E+00 E= 4.567775E-01 Symmetry=a2 + MO Center= 1.7E-16, 1.8E-16, -5.2E-01, r^2= 2.8E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 0.781818 2 H d 2 41 0.352373 1 F d 2 + 108 -0.785053 2 H d -2 37 -0.347960 1 F d -2 - Vector 17 Occ=0.000000E+00 E= 4.567084E-01 Symmetry=a2 - MO Center= -1.2E-11, 1.2E-11, -5.2E-01, r^2= 2.8E+00 + Vector 17 Occ=0.000000E+00 E= 4.567775E-01 Symmetry=a1 + MO Center= -1.7E-16, 6.3E-16, -5.2E-01, r^2= 2.8E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 0.781818 2 H d -2 37 0.352373 1 F d -2 + 112 0.785049 2 H d 2 41 0.347965 1 F d 2 - Vector 18 Occ=0.000000E+00 E= 5.054094E-01 Symmetry=b2 - MO Center= 5.3E-13, 3.6E-13, -9.6E-01, r^2= 4.9E+00 + Vector 18 Occ=0.000000E+00 E= 5.055255E-01 Symmetry=b2 + MO Center= 5.4E-17, -3.2E-14, -9.6E-01, r^2= 4.9E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 4.612132 1 F py 96 -3.440836 2 H py - 93 -2.784473 2 H py 109 -2.713946 2 H d -1 - 38 -2.086929 1 F d -1 20 1.858329 1 F py - 33 -0.580625 1 F d -1 104 -0.481241 2 H d -1 - 58 0.360109 1 F f -1 122 -0.350917 2 H f -1 + 17 4.647527 1 F py 96 -3.456639 2 H py + 93 -2.820871 2 H py 109 -2.717139 2 H d -1 + 38 -2.088026 1 F d -1 20 1.868548 1 F py + 33 -0.588920 1 F d -1 104 -0.486941 2 H d -1 + 58 0.360664 1 F f -1 122 -0.348695 2 H f -1 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09042278 + x = 0.00000000 y = 0.00000000 z = 0.08599316 moments of inertia (a.u.) ------------------ - 2.906684455919 0.000000000000 0.000000000000 - 0.000000000000 2.906684455919 0.000000000000 + 2.873913773260 0.000000000000 0.000000000000 + 0.000000000000 2.873913773260 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density @@ -8622,15 +1968,18 @@ The Zero-Point Energy (Kcal/mol) = 5.82751662 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.711467 -0.375437 -0.375437 0.039407 + 1 0 0 1 -0.708218 -0.354109 -0.354109 0.000000 - 2 2 0 0 -4.386717 -2.193359 -2.193359 0.000000 + 2 2 0 0 -4.382551 -2.191276 -2.191276 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.386717 -2.193359 -2.193359 0.000000 + 2 0 2 0 -4.382551 -2.191276 -2.191276 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.811143 -2.772350 -2.772350 2.733557 + 2 0 0 2 -2.815588 -2.759086 -2.759086 2.702584 + + Parallel integral file used 143 records with 0 large values + texas integral default override: limxmem = 30000000 NWChem TDDFT Module ------------------- @@ -8690,63 +2039,63 @@ The Zero-Point Energy (Kcal/mol) = 5.82751662 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 4 0 0.93E-01 0.10+100 12.6 - 2 12 0 0.13E-01 0.23E-02 16.7 - 3 20 0 0.50E-02 0.30E-04 16.3 - 4 28 0 0.15E-02 0.38E-05 16.3 - 5 36 0 0.40E-03 0.45E-06 16.8 - 6 44 4 0.88E-04 0.23E-07 16.6 + 1 4 0 0.92E-01 0.10+100 9.2 + 2 12 0 0.13E-01 0.22E-02 10.1 + 3 20 0 0.49E-02 0.29E-04 10.6 + 4 28 0 0.14E-02 0.38E-05 9.8 + 5 36 0 0.40E-03 0.44E-06 10.2 + 6 44 4 0.87E-04 0.22E-07 10.3 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a1 -100.498166563 a.u. + Ground state a1 -100.498138725 a.u. ------------------------------------------------------- - Root 1 singlet b2 0.346617147 a.u. ( 9.4319365 eV) + Root 1 singlet b1 0.347955808 a.u. ( 9.4683633 eV) ------------------------------------------------------- - Transition Moments X -0.03787 Y 0.37438 Z 0.00000 - Oscillator Strength 0.03272 + Transition Moments X -0.36734 Y -0.08947 Z 0.00000 + Oscillator Strength 0.03316 - Occ. 4 b1 --- Virt. 6 a1 0.09944 X - Occ. 5 b2 --- Virt. 6 a1 -0.98295 X - Occ. 5 b2 --- Virt. 7 a1 -0.12139 X - Occ. 5 b2 --- Virt. 10 a1 -0.08306 X + Occ. 4 b2 --- Virt. 6 a1 0.23383 X + Occ. 5 b1 --- Virt. 6 a1 0.96006 X + Occ. 5 b1 --- Virt. 7 a1 0.11715 X + Occ. 5 b1 --- Virt. 10 a1 0.08150 X ------------------------------------------------------- - Root 2 singlet b1 0.346617147 a.u. ( 9.4319365 eV) + Root 2 singlet b2 0.347955808 a.u. ( 9.4683633 eV) ------------------------------------------------------- - Transition Moments X -0.37438 Y -0.03787 Z 0.00000 - Oscillator Strength 0.03272 + Transition Moments X -0.08947 Y 0.36734 Z 0.00000 + Oscillator Strength 0.03316 - Occ. 4 b1 --- Virt. 6 a1 0.98295 X - Occ. 4 b1 --- Virt. 7 a1 0.12139 X - Occ. 4 b1 --- Virt. 10 a1 0.08306 X - Occ. 5 b2 --- Virt. 6 a1 0.09944 X + Occ. 4 b2 --- Virt. 6 a1 -0.96006 X + Occ. 4 b2 --- Virt. 7 a1 -0.11715 X + Occ. 4 b2 --- Virt. 10 a1 -0.08150 X + Occ. 5 b1 --- Virt. 6 a1 0.23383 X ------------------------------------------------------- - Root 3 singlet b2 0.440694109 a.u. ( 11.9919020 eV) + Root 3 singlet b1 0.441591353 a.u. ( 12.0163172 eV) ------------------------------------------------------- - Transition Moments X 0.01055 Y 0.16795 Z 0.00000 - Oscillator Strength 0.00832 + Transition Moments X 0.16420 Y 0.01811 Z 0.00000 + Oscillator Strength 0.00803 - Occ. 4 b1 --- Virt. 7 a1 0.06193 X - Occ. 5 b2 --- Virt. 6 a1 -0.12428 X - Occ. 5 b2 --- Virt. 7 a1 0.98554 X - Occ. 5 b2 --- Virt. 14 a1 0.09174 X + Occ. 4 b2 --- Virt. 7 a1 0.10825 X + Occ. 5 b1 --- Virt. 6 a1 -0.12229 X + Occ. 5 b1 --- Virt. 7 a1 0.98175 X + Occ. 5 b1 --- Virt. 14 a1 -0.09104 X ------------------------------------------------------- - Root 4 singlet b1 0.440694109 a.u. ( 11.9919020 eV) + Root 4 singlet b2 0.441591353 a.u. ( 12.0163172 eV) ------------------------------------------------------- - Transition Moments X 0.16795 Y -0.01055 Z 0.00000 - Oscillator Strength 0.00832 + Transition Moments X -0.01811 Y 0.16420 Z 0.00000 + Oscillator Strength 0.00803 - Occ. 4 b1 --- Virt. 6 a1 -0.12428 X - Occ. 4 b1 --- Virt. 7 a1 0.98554 X - Occ. 4 b1 --- Virt. 14 a1 0.09174 X - Occ. 5 b2 --- Virt. 7 a1 -0.06193 X + Occ. 4 b2 --- Virt. 6 a1 -0.12229 X + Occ. 4 b2 --- Virt. 7 a1 0.98175 X + Occ. 4 b2 --- Virt. 14 a1 -0.09104 X + Occ. 5 b1 --- Virt. 7 a1 -0.10825 X Target root = 1 Target symmetry = none - Ground state energy = -100.498166563239 - Excitation energy = 0.346617146720 - Excited state energy = -100.151549416518 + Ground state energy = -100.498138725333 + Excitation energy = 0.347955807865 + Excited state energy = -100.150182917469 Entering Davidson iterations @@ -8754,66 +2103,72 @@ The Zero-Point Energy (Kcal/mol) = 5.82751662 Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 4 0 0.90E-01 0.10+100 12.7 - 2 12 0 0.25E-01 0.70E-02 16.1 - 3 20 0 0.83E-02 0.11E-03 16.2 - 4 28 0 0.17E-02 0.10E-04 16.3 - 5 36 0 0.42E-03 0.54E-06 16.1 - 6 44 4 0.71E-04 0.25E-07 16.2 + 1 4 0 0.89E-01 0.10+100 9.4 + 2 12 0 0.25E-01 0.69E-02 10.3 + 3 20 0 0.84E-02 0.11E-03 10.1 + 4 28 0 0.17E-02 0.10E-04 10.8 + 5 36 0 0.42E-03 0.54E-06 10.2 + 6 44 4 0.71E-04 0.25E-07 10.3 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state a1 -100.498166563 a.u. + Ground state a1 -100.498138725 a.u. ------------------------------------------------------- - Root 1 triplet b2 0.331899446 a.u. ( 9.0314473 eV) + Root 1 triplet b1 0.333526729 a.u. ( 9.0757279 eV) ------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 5 b2 --- Virt. 6 a1 -0.96653 X - Occ. 5 b2 --- Virt. 7 a1 -0.18092 X - Occ. 5 b2 --- Virt. 10 a1 -0.14927 X - Occ. 5 b2 --- Virt. 14 a1 -0.06582 X + Occ. 4 b2 --- Virt. 6 a1 -0.06406 X + Occ. 5 b1 --- Virt. 6 a1 0.96556 X + Occ. 5 b1 --- Virt. 7 a1 0.17833 X + Occ. 5 b1 --- Virt. 10 a1 0.14976 X + Occ. 5 b1 --- Virt. 14 a1 -0.06492 X ------------------------------------------------------- - Root 2 triplet b1 0.331899446 a.u. ( 9.0314473 eV) + Root 2 triplet b2 0.333526729 a.u. ( 9.0757279 eV) ------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 b1 --- Virt. 6 a1 -0.96653 X - Occ. 4 b1 --- Virt. 7 a1 -0.18092 X - Occ. 4 b1 --- Virt. 10 a1 -0.14927 X - Occ. 4 b1 --- Virt. 14 a1 -0.06582 X + Occ. 4 b2 --- Virt. 6 a1 0.96556 X + Occ. 4 b2 --- Virt. 7 a1 0.17833 X + Occ. 4 b2 --- Virt. 10 a1 0.14976 X + Occ. 4 b2 --- Virt. 14 a1 -0.06492 X + Occ. 5 b1 --- Virt. 6 a1 0.06406 X ------------------------------------------------------- - Root 3 triplet b2 0.435840384 a.u. ( 11.8598253 eV) + Root 3 triplet b1 0.436785618 a.u. ( 11.8855465 eV) ------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 b1 --- Virt. 7 a1 0.05400 X - Occ. 5 b2 --- Virt. 6 a1 -0.19450 X - Occ. 5 b2 --- Virt. 7 a1 0.96908 X - Occ. 5 b2 --- Virt. 14 a1 0.12892 X + Occ. 4 b2 --- Virt. 6 a1 0.12130 X + Occ. 4 b2 --- Virt. 7 a1 -0.61227 X + Occ. 4 b2 --- Virt. 14 a1 0.08111 X + Occ. 5 b1 --- Virt. 6 a1 0.14933 X + Occ. 5 b1 --- Virt. 7 a1 -0.75377 X + Occ. 5 b1 --- Virt. 14 a1 0.09986 X ------------------------------------------------------- - Root 4 triplet b1 0.435840384 a.u. ( 11.8598253 eV) + Root 4 triplet b2 0.436785618 a.u. ( 11.8855465 eV) ------------------------------------------------------- Transition Moments Spin forbidden Oscillator Strength Spin forbidden - Occ. 4 b1 --- Virt. 6 a1 -0.19450 X - Occ. 4 b1 --- Virt. 7 a1 0.96908 X - Occ. 4 b1 --- Virt. 14 a1 0.12892 X - Occ. 5 b2 --- Virt. 7 a1 -0.05400 X + Occ. 4 b2 --- Virt. 6 a1 0.14933 X + Occ. 4 b2 --- Virt. 7 a1 -0.75377 X + Occ. 4 b2 --- Virt. 14 a1 0.09986 X + Occ. 5 b1 --- Virt. 6 a1 -0.12130 X + Occ. 5 b1 --- Virt. 7 a1 0.61227 X + Occ. 5 b1 --- Virt. 14 a1 -0.08111 X Target root = 1 Target symmetry = none - Ground state energy = -100.498166563239 - Excitation energy = 0.331899445695 - Excited state energy = -100.166267117543 + Ground state energy = -100.498138725333 + Excitation energy = 0.333526728825 + Excited state energy = -100.164611996508 - Task times cpu: 193.3s wall: 259.2s + Task times cpu: 125.9s wall: 209.1s NWChem Input Module @@ -8830,10 +2185,10 @@ The Zero-Point Energy (Kcal/mol) = 5.82751662 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 3.38e+04 3.38e+04 1.35e+07 1.77e+05 8.70e+06 1878 0 0 -number of processes/call 1.90e+00 1.39e+00 2.01e+00 2.14e+00 0.00e+00 -bytes total: 1.15e+10 2.24e+08 8.16e+09 2.82e+07 0.00e+00 0.00e+00 -bytes remote: 9.19e+09 8.59e+07 6.89e+09 -1.33e+07 0.00e+00 0.00e+00 +calls: 3.12e+04 3.12e+04 9.21e+06 1.41e+05 5.59e+06 1320 0 0 +number of processes/call 1.99e+00 1.33e+00 2.00e+00 2.00e+00 0.00e+00 +bytes total: 8.14e+09 1.38e+08 5.27e+09 2.13e+07 0.00e+00 0.00e+00 +bytes remote: 6.75e+09 5.14e+07 4.44e+09 -9.26e+06 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 2599328 bytes MA_summarize_allocated_blocks: starting scan ... @@ -8844,11 +2199,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 53 + maximum number of blocks 24 49 current total bytes 0 0 - maximum total bytes 409468104 667465552 - maximum total K-bytes 409469 667466 - maximum total M-bytes 410 668 + maximum total bytes 409271336 62127888 + maximum total K-bytes 409272 62128 + maximum total M-bytes 410 63 @@ -8890,4 +2245,4 @@ MA usage statistics: - Total times cpu: 909.6s wall: 1210.9s + Total times cpu: 405.6s wall: 635.2s