diff --git a/QA/tests/n2_ccsd/n2_ccsd.out b/QA/tests/n2_ccsd/n2_ccsd.out index 9756fbd653..86e1e56628 100644 --- a/QA/tests/n2_ccsd/n2_ccsd.out +++ b/QA/tests/n2_ccsd/n2_ccsd.out @@ -1,12 +1,5 @@ + argument 1 = n2_ccsd.nw -Processor list - -cu04n[89-90] - -ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'. -All connections between all procs tested: SUCCESS - argument 1 = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/n2_ccsd/n2_ccsd.nw - ============================== echo of input deck ============================== @@ -63,26 +56,26 @@ task ccsd(t) optimize - - - Northwest Computational Chemistry Package (NWChem) 6.0 + + + Northwest Computational Chemistry Package (NWChem) 6.5 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2010 + + Copyright (c) 1994-2014 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -98,74 +91,76 @@ task ccsd(t) optimize Job information --------------- - hostname = cu4n89 - program = /scratch/nwchem - date = Fri Oct 29 11:39:03 2010 + hostname = moser + program = /home/edo/nwchem-6.5/bin/LINUX64/nwchem + date = Thu Sep 4 11:01:32 2014 - compiled = Thu_Oct_28_07:10:53_2010 - source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ - nwchem branch = 6.0 - input = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/n2_ccsd/n2_ccsd.nw - prefix = n2. - data base = ./n2.db - status = startup - nproc = 8 - time left = 1763s + compiled = Thu_Aug_28_21:54:58_2014 + source = /home/edo/nwchem-6.5 + nwchem branch = 6.5 + nwchem revision = 26025 + ga revision = 10501 + input = n2_ccsd.nw + prefix = n2. + data base = ./n2.db + status = startup + nproc = 2 + time left = -1s Memory information ------------------ - heap = 104857601 doubles = 800.0 Mbytes - stack = 104857601 doubles = 800.0 Mbytes - global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) - total = 419430402 doubles = 3200.0 Mbytes + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 n 7.0000 0.00000000 0.00000000 -0.50000000 2 n 7.0000 0.00000000 0.00000000 0.50000000 - + Atomic Mass ----------- - + n 14.003070 - + Effective nuclear repulsion energy (a.u.) 25.9296852010 @@ -174,38 +169,38 @@ task ccsd(t) optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.00000 - - + + XYZ format geometry ------------------- 2 geometry n 0.00000000 0.00000000 -0.50000000 n 0.00000000 0.00000000 0.50000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -219,8 +214,7 @@ task ccsd(t) optimize library name resolved from: environment - library file name is: < - /mscf/scicons/apps/nwchem-6.0.oct19//src/basis/libraries/> + library file name is: Basis "ao basis" -> "" (spherical) ----- @@ -236,7 +230,7 @@ task ccsd(t) optimize 1 S 1.02100000E+01 0.448540 1 S 3.83800000E+00 0.278238 1 S 7.46600000E-01 0.015440 - + 2 S 9.04600000E+03 -0.000153 2 S 1.35700000E+03 -0.001208 2 S 3.09300000E+02 -0.005992 @@ -245,17 +239,17 @@ task ccsd(t) optimize 2 S 1.02100000E+01 -0.158078 2 S 3.83800000E+00 -0.121831 2 S 7.46600000E-01 0.549003 - + 3 S 2.24800000E-01 1.000000 - + 4 P 1.35500000E+01 0.039919 4 P 2.91700000E+00 0.217169 4 P 7.97300000E-01 0.510319 - + 5 P 2.18500000E-01 1.000000 - + 6 D 8.17000000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -265,15 +259,15 @@ task ccsd(t) optimize n cc-pvdz 6 14 3s2p1d - + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -297,36 +291,36 @@ task ccsd(t) optimize 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 angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 n 7.0000 0.00000000 0.00000000 -0.50000000 2 n 7.0000 0.00000000 0.00000000 0.50000000 - + Atomic Mass ----------- - + n 14.003070 - + Effective nuclear repulsion energy (a.u.) 25.9296852010 @@ -335,23 +329,23 @@ task ccsd(t) optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -376,7 +370,7 @@ task ccsd(t) optimize Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -385,16 +379,16 @@ task ccsd(t) optimize b2u 3 b3g 3 b3u 3 + + Forming initial guess at 0.2s - Forming initial guess at 1.9s - - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -108.60004629 - + Non-variational initial energy ------------------------------ @@ -403,11 +397,11 @@ task ccsd(t) optimize 2-e energy = 62.662450 HOMO = -0.442418 LUMO = 0.075286 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated @@ -416,19 +410,19 @@ task ccsd(t) optimize !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 2.0s + Starting SCF solution at 0.3s @@ -446,7 +440,7 @@ task ccsd(t) optimize Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169376 + Max. records in memory = 2 Max. records in file = 9144 No. of bits per label = 8 No. of bits per value = 64 @@ -455,47 +449,47 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9211771630 3.69D-01 1.95D-01 1.7 - 2 -108.9293941831 7.99D-02 4.42D-02 1.7 - 3 -108.9298381867 1.48D-03 9.41D-04 1.7 - 4 -108.9298383336 4.85D-07 2.34D-07 1.8 - 5 -108.9298383336 2.40D-10 9.66D-11 1.8 - movecs_lock 6 5 - movecs_lock 5 6 - movecs_lock 13 12 - movecs_lock 12 13 - movecs_lock 20 18 - movecs_lock 18 19 - movecs_lock 19 20 + 1 -108.9211771629 3.69D-01 1.95D-01 0.2 + 2 -108.9293941830 7.99D-02 4.42D-02 0.2 + 3 -108.9298381866 1.48D-03 9.41D-04 0.2 + 4 -108.9298383335 4.85D-07 2.34D-07 0.2 + 5 -108.9298383335 2.40D-10 9.66D-11 0.3 + movecs_lock 20 18 + movecs_lock 18 19 + movecs_lock 19 20 + movecs_lock 22 21 + movecs_lock 21 22 + movecs_lock 27 26 + movecs_lock 26 27 Final RHF results ------------------ - Total SCF energy = -108.929838333613 - One-electron energy = -198.656113564289 - Two-electron energy = 63.796590029691 + Total SCF energy = -108.929838333501 + One-electron energy = -198.656113564090 + Two-electron energy = 63.796590029604 Nuclear repulsion energy = 25.929685200985 - Time for solution = 0.2s - + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -517,133 +511,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0774 16 1.0774 17 1.2982 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.564938D+01 Symmetry=b1u - MO Center= -4.1D-21, -2.6D-21, -7.3D-18, r^2= 2.7D-01 + MO Center= -2.2D-21, 1.9D-21, 1.5D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.709124 2 N s 1 -0.709124 1 N s - + 1 0.709124 1 N s 15 -0.709124 2 N s + Vector 3 Occ=2.000000D+00 E=-1.544114D+00 Symmetry=ag - MO Center= 1.4D-34, 8.3D-35, 2.5D-17, r^2= 3.9D-01 + MO Center= 1.4D-33, 3.7D-33, 5.7D-17, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.330809 1 N s 16 0.330809 2 N s 6 0.240637 1 N pz 20 -0.240637 2 N pz - 17 0.170869 2 N s 3 0.170869 1 N s - + 3 0.170869 1 N s 17 0.170869 2 N s + Vector 4 Occ=2.000000D+00 E=-7.410699D-01 Symmetry=b1u - MO Center= 2.2D-16, 7.9D-18, -7.5D-16, r^2= 1.2D+00 + MO Center= -1.4D-17, 1.6D-16, 4.7D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.418647 2 N s 3 -0.418647 1 N s - 2 -0.311639 1 N s 16 0.311639 2 N s - 6 0.233621 1 N pz 20 0.233621 2 N pz - - Vector 5 Occ=2.000000D+00 E=-6.537220D-01 Symmetry=b2u - MO Center= -4.1D-32, -6.2D-19, -8.7D-18, r^2= 8.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.435052 1 N py 19 0.435052 2 N py - 8 0.233372 1 N py 22 0.233372 2 N py - - Vector 6 Occ=2.000000D+00 E=-6.537220D-01 Symmetry=b3u - MO Center= -4.7D-32, -6.2D-33, -3.5D-18, r^2= 8.2D-01 + 3 0.418647 1 N s 17 -0.418647 2 N s + 2 0.311639 1 N s 16 -0.311639 2 N s + 6 -0.233621 1 N pz 20 -0.233621 2 N pz + + Vector 5 Occ=2.000000D+00 E=-6.537220D-01 Symmetry=b3u + MO Center= -1.7D-18, -9.0D-32, -2.4D-17, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.435052 1 N px 18 0.435052 2 N px 7 0.233372 1 N px 21 0.233372 2 N px - - Vector 7 Occ=2.000000D+00 E=-6.335783D-01 Symmetry=ag - MO Center= 1.4D-17, -1.1D-17, 1.3D-15, r^2= 1.2D+00 + + Vector 6 Occ=2.000000D+00 E=-6.537220D-01 Symmetry=b2u + MO Center= -4.3D-32, -3.7D-18, -3.6D-17, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.452374 2 N pz 6 -0.452374 1 N pz - 3 0.348192 1 N s 17 0.348192 2 N s - 23 0.202258 2 N pz 9 -0.202258 1 N pz - + 5 0.435052 1 N py 19 0.435052 2 N py + 8 0.233372 1 N py 22 0.233372 2 N py + + Vector 7 Occ=2.000000D+00 E=-6.335783D-01 Symmetry=ag + MO Center= -2.3D-17, -3.7D-17, -9.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.452374 1 N pz 20 -0.452374 2 N pz + 3 -0.348192 1 N s 17 -0.348192 2 N s + 9 0.202258 1 N pz 23 -0.202258 2 N pz + Vector 8 Occ=0.000000D+00 E= 2.306659D-01 Symmetry=b2g - MO Center= -1.7D-16, 3.0D-33, 1.9D-17, r^2= 1.4D+00 + MO Center= -6.6D-18, -3.6D-34, 8.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.776773 1 N px 21 -0.776773 2 N px - 18 -0.412958 2 N px 4 0.412958 1 N px - + 4 0.412958 1 N px 18 -0.412958 2 N px + Vector 9 Occ=0.000000D+00 E= 2.306659D-01 Symmetry=b3g - MO Center= 4.9D-35, -5.5D-17, -2.5D-17, r^2= 1.4D+00 + MO Center= -4.1D-33, -7.5D-17, -1.5D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.776773 1 N py 22 -0.776773 2 N py - 19 -0.412958 2 N py 5 0.412958 1 N py - + 5 0.412958 1 N py 19 -0.412958 2 N py + Vector 10 Occ=0.000000D+00 E= 6.167017D-01 Symmetry=b1u - MO Center= -2.9D-18, 3.0D-32, -2.9D-16, r^2= 3.3D+00 + MO Center= -3.3D-32, -1.2D-19, 9.1D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 5.301656 1 N s 17 -5.301656 2 N s 9 3.092055 1 N pz 23 3.092055 2 N pz - 16 -0.160685 2 N s 2 0.160685 1 N s - + 2 0.160685 1 N s 16 -0.160685 2 N s + Vector 11 Occ=0.000000D+00 E= 7.857106D-01 Symmetry=ag - MO Center= 5.2D-16, -4.3D-17, 6.2D-16, r^2= 2.2D+00 + MO Center= 2.0D-18, 4.6D-18, -1.1D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.027816 1 N pz 23 1.027816 2 N pz - 20 -0.419558 2 N pz 6 0.419558 1 N pz - 2 0.317411 1 N s 16 0.317411 2 N s - 1 0.166129 1 N s 15 0.166129 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.407834D-01 Symmetry=b2u - MO Center= -7.9D-34, 7.3D-17, 7.6D-17, r^2= 1.7D+00 + 9 1.027816 1 N pz 23 -1.027816 2 N pz + 6 -0.419558 1 N pz 20 0.419558 2 N pz + 2 -0.317411 1 N s 16 -0.317411 2 N s + 1 -0.166129 1 N s 15 -0.166129 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.407834D-01 Symmetry=b3u + MO Center= 2.8D-17, -7.0D-34, -9.0D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.616912 2 N py 8 0.616912 1 N py - 5 -0.609249 1 N py 19 -0.609249 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.407834D-01 Symmetry=b3u - MO Center= -5.1D-16, 3.4D-32, -1.3D-16, r^2= 1.7D+00 + 7 -0.616912 1 N px 21 -0.616912 2 N px + 4 0.609249 1 N px 18 0.609249 2 N px + + Vector 13 Occ=0.000000D+00 E= 8.407834D-01 Symmetry=b2u + MO Center= -1.3D-34, 3.6D-17, -3.5D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.616912 1 N px 21 0.616912 2 N px - 4 -0.609249 1 N px 18 -0.609249 2 N px - + 8 -0.616912 1 N py 22 -0.616912 2 N py + 5 0.609249 1 N py 19 0.609249 2 N py + Vector 14 Occ=0.000000D+00 E= 1.006155D+00 Symmetry=ag - MO Center= 3.2D-17, -2.0D-17, -5.8D-15, r^2= 1.7D+00 + MO Center= -3.1D-17, -6.7D-17, 1.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.033052 1 N s 16 1.033052 2 N s 3 -0.920008 1 N s 17 -0.920008 2 N s 1 0.425187 1 N s 15 0.425187 2 N s 6 -0.296096 1 N pz 20 0.296096 2 N pz - 23 -0.170592 2 N pz 9 0.170592 1 N pz - - Vector 15 Occ=0.000000D+00 E= 1.077426D+00 Symmetry=b3g - MO Center= 2.2D-35, 1.3D-17, 8.5D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.224618 1 N py 22 -1.224618 2 N py - 19 0.738307 2 N py 5 -0.738307 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.077426D+00 Symmetry=b2g - MO Center= -1.7D-17, 6.5D-35, 1.3D-16, r^2= 1.9D+00 + 9 0.170592 1 N pz 23 -0.170592 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.077426D+00 Symmetry=b2g + MO Center= -1.9D-18, 5.1D-36, 3.6D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.224618 1 N px 21 -1.224618 2 N px - 18 0.738307 2 N px 4 -0.738307 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.298243D+00 Symmetry=b1u - MO Center= 9.8D-18, 1.7D-18, 4.7D-15, r^2= 1.2D+00 + 4 -0.738307 1 N px 18 0.738307 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.077426D+00 Symmetry=b3g + MO Center= 2.8D-36, 4.7D-18, 1.0D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.692041 2 N s 3 -2.692041 1 N s - 9 -0.753423 1 N pz 23 -0.753423 2 N pz - 20 -0.696379 2 N pz 6 -0.696379 1 N pz - 16 -0.487314 2 N s 2 0.487314 1 N s - 15 -0.275685 2 N s 1 0.275685 1 N s - + 8 1.224618 1 N py 22 -1.224618 2 N py + 5 -0.738307 1 N py 19 0.738307 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.298243D+00 Symmetry=b1u + MO Center= 3.1D-19, 8.0D-19, -2.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.692041 1 N s 17 -2.692041 2 N s + 9 0.753423 1 N pz 23 0.753423 2 N pz + 6 0.696379 1 N pz 20 0.696379 2 N pz + 2 -0.487314 1 N s 16 0.487314 2 N s + 1 -0.275685 1 N s 15 0.275685 2 N s + center of mass -------------- @@ -654,7 +648,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25.002931767121 0.000000000000 0.000000000000 0.000000000000 25.002931767121 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -662,32 +656,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.83 0.87 2.24 0.97 0.07 2 N 7 7.00 2.00 0.83 0.87 2.24 0.97 0.07 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.268248 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -7.268248 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -8.569065 0.000000 12.498725 + - - Parallel integral file used 8 records with 0 large values + Parallel integral file used 2 records with 0 large values NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- - - + + Basis functions = 28 Molecular orbitals = 28 Frozen core = 2 @@ -704,34 +698,46 @@ File balance: exchanges= 0 moved= 0 time= 0.0 GA uses MA = F GA memory limited = T Available: - local mem= 2.10D+08 - global mem= 2.10D+08 - local disk= 1.17D+10 - 1 passes of 5: 1821024 3277 9841. - - Semi-direct pass number 1 of 1 for RHF alpha+beta at 2.4s -Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s - Done moints_semi at 2.5s - Done maket at 2.5s - Done pijab at 2.5s - Done wijab at 2.5s - Done lai at 2.5s - Done nonsep at 2.7s - Done multipass loop at 2.7s + local mem= 2.62D+07 + global mem= 2.62D+07 + local disk= 6.31D+08 + 1 passes of 5: 1920029 5793 34974. + + Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.7s +Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s + Done moints_semi at 0.9s + Done maket at 0.9s + Done pijab at 0.9s + Done wijab at 0.9s + Done lai at 0.9s + Done nonsep at 1.2s + Done multipass loop at 1.2s ------------------------------------------- - SCF energy -108.929838333613 - Correlation energy -0.279001151888 - Singlet pairs -0.168636466505 - Triplet pairs -0.110364685383 - Total MP2 energy -109.208839485501 + SCF energy -108.929838333501 + Correlation energy -0.279001151892 + Singlet pairs -0.168636466510 + Triplet pairs -0.110364685382 + Total MP2 energy -109.208839485393 ------------------------------------------- + + + --------------------------------------------------- + Spin Component Scaled (SCS) MP2 + Same spin pairs -0.073576456921 + Same spin scaling factor 0.333333333333 + Opposite spin pairs -0.205424694971 + Opposite spin scaling fact. 1.200000000000 + SCS-MP2 correlation energy -0.271035119605 + Total SCS-MP2 energy -109.200873453106 + --------------------------------------------------- + NWChem CPHF Module ------------------ - - + + scftype = RHF nclosed = 7 nopen = 0 @@ -745,38 +751,39 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169376 + Max. records in memory = 2 Max. records in file = 9144 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 + SCF residual: 2.404585583001321E-010 - ----- linear solve (tol: 1.0E-06 prod-acc: 8.6E-12) ----- + ----- linear solve (tol: 1.0E-06 prod-acc: 8.6E-14) ----- iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- - 1 1 1.7870E-02 1.7116E-01 0.0000 2.3 - 2 2 3.1538E-03 3.0208E-02 0.1765 2.3 - 3 3 5.4853E-04 5.2539E-03 0.1739 2.3 - 4 4 6.6079E-05 6.3291E-04 0.1205 2.3 - 5 5 5.8602E-06 5.6129E-05 0.0887 2.3 - 6 6 2.9480E-07 2.8236E-06 0.0503 2.4 - 7 7 2.1034E-08 2.0146E-07 0.0714 2.4 + 1 1 1.7870E-02 1.7116E-01 0.0000 1.1 + 2 2 3.1538E-03 3.0208E-02 0.1765 1.1 + 3 3 5.4853E-04 5.2539E-03 0.1739 1.1 + 4 4 6.6079E-05 6.3291E-04 0.1205 1.1 + 5 5 5.8602E-06 5.6129E-05 0.0887 1.1 + 6 6 2.9480E-07 2.8236E-06 0.0503 1.1 + 7 7 2.1034E-08 2.0146E-07 0.0714 1.1 CPHF converged to 2.0D-07 in 7 iters - Parallel integral file used 8 records with 0 large values + Parallel integral file used 2 records with 0 large values Dipole Moments (a.u.) -------------- Nuclear SCF SCF+MP2 ----------- ----------- ----------- X 0.000000 0.000000 0.000000 - Y 0.000000 0.000000 0.000000 + Y 0.000000 -0.000000 -0.000000 Z 0.000000 0.000000 0.000000 - + MP2 RHF natural orbital occupation numbers @@ -810,9 +817,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.0004 27 0.0004 28 0.0001 - + MP2 natural orbitals output to ./n2.mp2nos - + Using symmetry @@ -822,44 +829,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 n 0.000000 0.000000 -0.944863 0.000000 0.000000 0.521765 2 n 0.000000 0.000000 0.944863 0.000000 0.000000 -0.521765 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.14 | ---------------------------------------- - | WALL | 0.01 | 0.06 | + | WALL | 0.03 | 0.16 | ---------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 4.20D-06 seconds/call + Timer overhead = 0.00D+00 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 6.80E-2 7.32E-2 7.90E-2 8.22E-2 8.22E-2 8.22E-2 8.22E-2 0.0 0.0 0.0 -mp2: make 1 1 1 4.00E-3 6.75E-3 9.00E-3 1.04E-2 1.05E-2 1.06E-2 1.06E-2 0.0 0.0 0.0 -mp2: pija 1 1 1 0.0 0.0 0.0 4.76E-4 4.84E-4 5.21E-4 5.21E-4 0.0 0.0 0.0 -mp2: wija 1 1 1 0.0 7.50E-4 1.00E-3 5.03E-4 5.17E-4 5.22E-4 5.22E-4 0.0 0.0 0.0 -mp2: lai 1 1 1 9.99E-4 1.00E-3 1.00E-3 1.43E-3 1.46E-3 1.55E-3 1.55E-3 0.0 0.0 0.0 -mp2: back 1 1 1 1.00E-3 2.25E-3 4.00E-3 3.57E-3 3.57E-3 3.57E-3 3.57E-3 0.0 0.0 0.0 -mp2: nons 1 1 1 7.30E-2 0.10 0.14 7.30E-2 0.10 0.14 0.14 0.0 0.0 0.0 -mp2: laif 1 1 1 4.60E-2 5.02E-2 5.50E-2 5.70E-2 5.71E-2 5.71E-2 5.71E-2 0.0 0.0 0.0 -mp2: cphf 1 1 1 0.13 0.14 0.14 0.21 0.21 0.21 0.21 0.0 0.0 0.0 -mp2: wijf 1 1 1 4.40E-2 4.95E-2 5.50E-2 5.66E-2 5.66E-2 5.66E-2 5.66E-2 0.0 0.0 0.0 -mp2: sep 1 1 1 7.50E-2 9.26E-2 0.10 0.11 0.11 0.11 0.11 0.0 0.0 0.0 -mp2: tota 1 1 1 0.65 0.72 0.79 0.93 0.93 0.93 0.93 0.0 0.0 0.0 +mp2: moin 1 1 1 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +mp2: make 1 1 1 1.40E-2 1.60E-2 1.80E-2 1.82E-2 1.82E-2 1.82E-2 1.82E-2 0.0 0.0 0.0 +mp2: pija 1 1 1 0.0 5.00E-4 1.00E-3 4.04E-4 4.62E-4 5.21E-4 5.21E-4 0.0 0.0 0.0 +mp2: wija 1 1 1 0.0 0.0 0.0 5.04E-4 5.07E-4 5.10E-4 5.10E-4 0.0 0.0 0.0 +mp2: lai 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.88E-3 1.95E-3 2.03E-3 2.03E-3 0.0 0.0 0.0 +mp2: back 1 1 1 2.00E-2 2.05E-2 2.10E-2 2.15E-2 2.15E-2 2.15E-2 2.15E-2 0.0 0.0 0.0 +mp2: nons 1 1 1 0.19 0.20 0.21 0.22 0.23 0.24 0.24 0.0 0.0 0.0 +mp2: laif 1 1 1 7.00E-2 7.30E-2 7.60E-2 7.61E-2 7.61E-2 7.61E-2 7.61E-2 0.0 0.0 0.0 +mp2: cphf 1 1 1 0.12 0.12 0.12 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +mp2: wijf 1 1 1 7.30E-2 7.40E-2 7.50E-2 7.51E-2 7.51E-2 7.51E-2 7.51E-2 0.0 0.0 0.0 +mp2: sep 1 1 1 0.16 0.17 0.18 0.21 0.21 0.21 0.21 0.0 0.0 0.0 +mp2: tota 1 1 1 0.93 0.94 0.95 1.1 1.1 1.1 1.1 0.0 0.0 0.0 The average no. of pstat calls per process was 1.20D+01 - with a timing overhead of 5.04D-05s + with a timing overhead of 0.00D+00s @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -109.20883949 0.0D+00 0.52176 0.52176 0.00000 0.00000 3.3 - ok ok +@ 0 -109.20883949 0.0D+00 0.52176 0.52176 0.00000 0.00000 1.7 + @@ -867,16 +874,16 @@ mp2: tota 1 1 1 0.65 0.72 0.79 0.93 0.93 0.93 0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.00000 -0.52176 - + Restricting large step in mode 1 eval= 7.8D-01 step= 6.7D-01 new= 3.0D-01 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -901,7 +908,7 @@ mp2: tota 1 1 1 0.65 0.72 0.79 0.93 0.93 0.93 0 Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -910,33 +917,33 @@ mp2: tota 1 1 1 0.65 0.72 0.79 0.93 0.93 0.93 0 b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 3.4s + Forming initial guess at 1.8s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 3.4s + Starting SCF solution at 1.8s @@ -954,7 +961,7 @@ mp2: tota 1 1 1 0.65 0.72 0.79 0.93 0.93 0.93 0 Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169376 + Max. records in memory = 2 Max. records in file = 9144 No. of bits per label = 8 No. of bits per value = 64 @@ -963,46 +970,48 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9142770538 5.30D-01 2.64D-01 2.7 - 2 -108.9342697557 1.33D-01 8.35D-02 2.7 - 3 -108.9355981310 2.84D-03 1.27D-03 2.7 - 4 -108.9355986546 3.08D-06 1.39D-06 2.8 - 5 -108.9355986546 1.37D-10 7.96D-11 2.8 - movecs_lock 7 5 - movecs_lock 5 7 - movecs_lock 13 12 - movecs_lock 12 13 - movecs_lock 16 15 - movecs_lock 15 16 + 1 -108.9142770537 5.30D-01 2.64D-01 1.5 + 2 -108.9342697556 1.33D-01 8.35D-02 1.5 + 3 -108.9355981308 2.84D-03 1.27D-03 1.5 + 4 -108.9355986545 3.08D-06 1.39D-06 1.5 + 5 -108.9355986545 1.37D-10 7.95D-11 1.6 + movecs_lock 7 5 + movecs_lock 5 7 + movecs_lock 9 8 + movecs_lock 8 9 + movecs_lock 13 12 + movecs_lock 12 13 + movecs_lock 20 19 + movecs_lock 19 20 Final RHF results ------------------ - Total SCF energy = -108.935598654634 - One-electron energy = -191.792687464879 - Two-electron energy = 60.479859761703 + Total SCF energy = -108.935598654498 + One-electron energy = -191.792687464682 + Two-electron energy = 60.479859761643 Nuclear repulsion energy = 22.377229048542 - Time for solution = 0.2s - + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -1024,130 +1033,130 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0383 16 1.0383 17 1.0564 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.570298D+01 Symmetry=b1u - MO Center= -6.4D-21, -5.4D-21, 2.8D-17, r^2= 3.6D-01 + MO Center= -1.0D-36, 5.8D-36, 2.0D-16, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.708087 2 N s 1 -0.708087 1 N s - + 1 0.708087 1 N s 15 -0.708087 2 N s + Vector 3 Occ=2.000000D+00 E=-1.426979D+00 Symmetry=ag - MO Center= 7.9D-18, 2.3D-20, -5.2D-17, r^2= 4.8D-01 + MO Center= -3.6D-19, -6.2D-20, -1.7D-17, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.334952 2 N s 2 0.334952 1 N s + 2 0.334952 1 N s 16 0.334952 2 N s 3 0.210034 1 N s 17 0.210034 2 N s 6 0.203114 1 N pz 20 -0.203114 2 N pz - + Vector 4 Occ=2.000000D+00 E=-7.934916D-01 Symmetry=b1u - MO Center= -8.5D-32, 7.9D-32, -6.1D-18, r^2= 1.3D+00 + MO Center= 5.2D-18, 4.9D-17, 5.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.423805 1 N s 17 -0.423805 2 N s - 16 -0.336582 2 N s 2 0.336582 1 N s - 20 -0.203679 2 N pz 6 -0.203679 1 N pz - - Vector 5 Occ=2.000000D+00 E=-5.835579D-01 Symmetry=b2u - MO Center= -3.8D-32, 3.0D-18, 1.2D-16, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.422068 2 N py 5 0.422068 1 N py - 22 0.269966 2 N py 8 0.269966 1 N py - - Vector 6 Occ=2.000000D+00 E=-5.835579D-01 Symmetry=b3u - MO Center= -2.5D-17, 9.9D-35, -2.6D-17, r^2= 9.6D-01 + 2 0.336582 1 N s 16 -0.336582 2 N s + 6 -0.203679 1 N pz 20 -0.203679 2 N pz + + Vector 5 Occ=2.000000D+00 E=-5.835579D-01 Symmetry=b3u + MO Center= -5.7D-19, -1.9D-30, -5.9D-17, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.422068 1 N px 18 0.422068 2 N px 7 0.269966 1 N px 21 0.269966 2 N px - + + Vector 6 Occ=2.000000D+00 E=-5.835579D-01 Symmetry=b2u + MO Center= -6.4D-31, -2.7D-18, -1.2D-17, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.422068 1 N py 19 0.422068 2 N py + 8 0.269966 1 N py 22 0.269966 2 N py + Vector 7 Occ=2.000000D+00 E=-6.204949D-01 Symmetry=ag - MO Center= 6.7D-33, -4.3D-33, -1.3D-16, r^2= 1.3D+00 + MO Center= -2.0D-17, -3.6D-17, -1.1D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.455673 1 N pz 20 -0.455673 2 N pz 3 -0.316739 1 N s 17 -0.316739 2 N s 9 0.220618 1 N pz 23 -0.220618 2 N pz - + Vector 8 Occ=0.000000D+00 E= 1.444757D-01 Symmetry=b2g - MO Center= -6.6D-18, 2.9D-33, -1.3D-16, r^2= 1.4D+00 + MO Center= -3.0D-17, -4.1D-33, -8.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.629214 1 N px 21 -0.629214 2 N px - 18 -0.434364 2 N px 4 0.434364 1 N px - + 4 0.434364 1 N px 18 -0.434364 2 N px + Vector 9 Occ=0.000000D+00 E= 1.444757D-01 Symmetry=b3g - MO Center= -5.9D-34, 1.5D-18, -9.6D-17, r^2= 1.4D+00 + MO Center= 2.6D-33, 5.0D-17, -1.7D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.629214 1 N py 22 -0.629214 2 N py - 19 -0.434364 2 N py 5 0.434364 1 N py - + 5 0.434364 1 N py 19 -0.434364 2 N py + Vector 10 Occ=0.000000D+00 E= 5.706616D-01 Symmetry=b1u - MO Center= 9.1D-19, -2.6D-19, 4.8D-16, r^2= 3.0D+00 + MO Center= -9.4D-20, 2.0D-19, 2.0D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.229467 1 N s 17 -3.229467 2 N s - 23 2.337530 2 N pz 9 2.337530 1 N pz + 9 2.337530 1 N pz 23 2.337530 2 N pz 2 0.177444 1 N s 16 -0.177444 2 N s - + Vector 11 Occ=0.000000D+00 E= 8.432995D-01 Symmetry=ag - MO Center= 4.6D-16, -3.3D-17, -1.4D-15, r^2= 2.2D+00 + MO Center= 1.1D-18, 5.6D-18, -1.8D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.906997 1 N pz 23 -0.906997 2 N pz - 20 0.489705 2 N pz 6 -0.489705 1 N pz + 6 -0.489705 1 N pz 20 0.489705 2 N pz 2 -0.272734 1 N s 16 -0.272734 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.880623D-01 Symmetry=b2u - MO Center= -2.8D-35, 7.0D-17, -8.7D-19, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.660775 1 N py 19 0.660775 2 N py - 22 -0.621953 2 N py 8 -0.621953 1 N py - - Vector 13 Occ=0.000000D+00 E= 8.880623D-01 Symmetry=b3u - MO Center= -4.8D-16, 2.7D-32, -1.4D-16, r^2= 1.8D+00 + + Vector 12 Occ=0.000000D+00 E= 8.880623D-01 Symmetry=b3u + MO Center= 2.8D-17, 1.1D-30, -2.1D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.660775 1 N px 18 0.660775 2 N px 7 -0.621953 1 N px 21 -0.621953 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.880623D-01 Symmetry=b2u + MO Center= -1.4D-31, 2.2D-17, -2.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.660775 1 N py 19 0.660775 2 N py + 8 -0.621953 1 N py 22 -0.621953 2 N py + Vector 14 Occ=0.000000D+00 E= 9.859315D-01 Symmetry=ag - MO Center= 6.4D-17, -2.0D-17, -1.3D-14, r^2= 1.8D+00 + MO Center= -2.8D-17, -3.9D-17, -2.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.047056 1 N s 16 1.047056 2 N s 3 -0.941451 1 N s 17 -0.941451 2 N s 1 0.430693 1 N s 15 0.430693 2 N s 6 -0.243478 1 N pz 20 0.243478 2 N pz - 23 -0.169532 2 N pz 9 0.169532 1 N pz - - Vector 15 Occ=0.000000D+00 E= 1.038303D+00 Symmetry=b3g - MO Center= 6.7D-34, -2.3D-17, -1.8D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.120126 1 N py 22 -1.120126 2 N py - 19 0.727715 2 N py 5 -0.727715 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.038303D+00 Symmetry=b2g - MO Center= 3.5D-21, 1.8D-39, -3.5D-17, r^2= 2.0D+00 + 9 0.169532 1 N pz 23 -0.169532 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.038303D+00 Symmetry=b2g + MO Center= -5.0D-19, 2.0D-33, 7.9D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.120126 1 N px 21 -1.120126 2 N px - 18 0.727715 2 N px 4 -0.727715 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.056449D+00 Symmetry=b1u - MO Center= -8.4D-18, 1.2D-17, 8.4D-15, r^2= 1.3D+00 + 4 -0.727715 1 N px 18 0.727715 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.038303D+00 Symmetry=b3g + MO Center= 9.8D-35, 1.5D-17, 1.1D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.770345 2 N pz 6 0.770345 1 N pz - 23 -0.624628 2 N pz 9 -0.624628 1 N pz - 26 0.211639 2 N d 0 12 -0.211639 1 N d 0 - + 8 1.120126 1 N py 22 -1.120126 2 N py + 5 -0.727715 1 N py 19 0.727715 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.056449D+00 Symmetry=b1u + MO Center= 4.2D-18, -2.2D-17, 1.7D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.770345 1 N pz 20 0.770345 2 N pz + 9 -0.624628 1 N pz 23 -0.624628 2 N pz + 12 -0.211639 1 N d 0 26 0.211639 2 N d 0 + center of mass -------------- @@ -1158,7 +1167,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33.571659506793 0.000000000000 0.000000000000 0.000000000000 33.571659506793 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -1166,32 +1175,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.87 0.90 2.06 1.11 0.06 2 N 7 7.00 2.00 0.87 0.90 2.06 1.11 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -7.692324 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.692324 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.703630 0.000000 16.782150 + - - Parallel integral file used 8 records with 0 large values + Parallel integral file used 2 records with 0 large values NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- - - + + Basis functions = 28 Molecular orbitals = 28 Frozen core = 2 @@ -1208,41 +1217,53 @@ File balance: exchanges= 0 moved= 0 time= 0.0 GA uses MA = F GA memory limited = T Available: - local mem= 2.10D+08 - global mem= 2.10D+08 - local disk= 1.17D+10 - 1 passes of 5: 320505 2877 6628. - - Semi-direct pass number 1 of 1 for RHF alpha+beta at 3.8s -Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s - Done moints_semi at 3.9s - Done maket at 3.9s - Done multipass loop at 3.9s + local mem= 2.62D+07 + global mem= 2.62D+07 + local disk= 6.31D+08 + 1 passes of 5: 339849 3477 23193. + + Semi-direct pass number 1 of 1 for RHF alpha+beta at 2.2s +Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s + Done moints_semi at 2.4s + Done maket at 2.4s + Done multipass loop at 2.4s ------------------------------------------- - SCF energy -108.935598654634 + SCF energy -108.935598654498 Correlation energy -0.325632304229 - Singlet pairs -0.194062152000 - Triplet pairs -0.131570152229 - Total MP2 energy -109.261230958863 + Singlet pairs -0.194062152002 + Triplet pairs -0.131570152227 + Total MP2 energy -109.261230958726 ------------------------------------------- + + + --------------------------------------------------- + Spin Component Scaled (SCS) MP2 + Same spin pairs -0.087713434818 + Same spin scaling factor 0.333333333333 + Opposite spin pairs -0.237918869411 + Opposite spin scaling fact. 1.200000000000 + SCS-MP2 correlation energy -0.314740454899 + Total SCS-MP2 energy -109.250339109396 + --------------------------------------------------- + ----------------------- Performance information ----------------------- - Timer overhead = 4.20D-06 seconds/call + Timer overhead = 0.00D+00 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 6.30E-2 6.99E-2 7.50E-2 7.59E-2 7.59E-2 7.59E-2 7.59E-2 0.0 0.0 0.0 -mp2: make 1 1 1 2.00E-3 5.50E-3 9.00E-3 1.04E-2 1.04E-2 1.04E-2 1.04E-2 0.0 0.0 0.0 -mp2: tota 1 1 1 0.15 0.16 0.18 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +mp2: moin 1 1 1 0.15 0.15 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 +mp2: make 1 1 1 1.70E-2 1.75E-2 1.80E-2 1.77E-2 1.77E-2 1.77E-2 1.77E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 0.21 0.21 0.22 0.23 0.23 0.23 0.23 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 1.26D-05s + with a timing overhead of 0.00D+00s Line search: step= 1.00 grad=-1.6D-01 hess= 1.0D-01 energy= -109.261231 mode=downhill @@ -1251,48 +1272,48 @@ mp2: tota 1 1 1 0.15 0.16 0.18 0.22 0.22 0.22 0 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 n 7.0000 0.00000000 0.00000000 -0.55965535 2 n 7.0000 0.00000000 0.00000000 0.55965535 - + Atomic Mass ----------- - + n 14.003070 + - - Effective nuclear repulsion energy (a.u.) 23.1657618317 + Effective nuclear repulsion energy (a.u.) 23.1657618323 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -1317,7 +1338,7 @@ mp2: tota 1 1 1 0.15 0.16 0.18 0.22 0.22 0.22 0 Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -1326,33 +1347,33 @@ mp2: tota 1 1 1 0.15 0.16 0.18 0.22 0.22 0.22 0 b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 4.1s + Forming initial guess at 2.4s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 4.1s + Starting SCF solution at 2.4s @@ -1370,7 +1391,7 @@ mp2: tota 1 1 1 0.15 0.16 0.18 0.22 0.22 0.22 0 Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169376 + Max. records in memory = 2 Max. records in file = 9144 No. of bits per label = 8 No. of bits per value = 64 @@ -1379,48 +1400,49 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9486050574 1.25D-01 5.89D-02 3.1 - 2 -108.9497738545 2.63D-03 9.71D-04 3.1 - 3 -108.9497743102 1.42D-06 7.06D-07 3.2 - 4 -108.9497743102 5.52D-10 2.57D-10 3.2 - movecs_lock 6 5 - movecs_lock 7 6 - movecs_lock 5 7 - movecs_lock 13 12 - movecs_lock 12 13 - movecs_lock 16 15 - movecs_lock 15 16 - movecs_lock 22 21 - movecs_lock 21 22 + 1 -108.9486050573 1.25D-01 5.89D-02 2.1 + 2 -108.9497738543 2.63D-03 9.71D-04 2.1 + 3 -108.9497743100 1.42D-06 7.06D-07 2.1 + 4 -108.9497743100 5.52D-10 2.57D-10 2.2 + movecs_lock 7 5 + movecs_lock 5 7 + movecs_lock 9 8 + movecs_lock 8 9 + movecs_lock 13 12 + movecs_lock 12 13 + movecs_lock 16 15 + movecs_lock 15 16 + movecs_lock 27 26 + movecs_lock 26 27 Final RHF results ------------------ - Total SCF energy = -108.949774310165 - One-electron energy = -193.346120017836 - Two-electron energy = 61.230583875991 - Nuclear repulsion energy = 23.165761831680 - - Time for solution = 0.2s + Total SCF energy = -108.949774310015 + One-electron energy = -193.346120018834 + Two-electron energy = 61.230583876540 + Nuclear repulsion energy = 23.165761832279 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -1442,133 +1464,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0462 16 1.0462 17 1.1118 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.569024D+01 Symmetry=b1u - MO Center= -6.5D-21, -4.8D-21, 7.4D-17, r^2= 3.3D-01 + MO Center= 4.6D-22, -7.4D-22, -2.1D-16, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.708272 2 N s 1 -0.708272 1 N s - + 1 0.708272 1 N s 15 -0.708272 2 N s + Vector 3 Occ=2.000000D+00 E=-1.455332D+00 Symmetry=ag - MO Center= 5.6D-18, 2.2D-19, 1.6D-17, r^2= 4.5D-01 + MO Center= -2.6D-19, 7.9D-20, -6.5D-18, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.334456 2 N s 2 0.334456 1 N s + 2 0.334456 1 N s 16 0.334456 2 N s 6 0.212667 1 N pz 20 -0.212667 2 N pz 3 0.199633 1 N s 17 0.199633 2 N s - + Vector 4 Occ=2.000000D+00 E=-7.810706D-01 Symmetry=b1u - MO Center= -1.8D-19, 8.8D-20, -1.7D-16, r^2= 1.3D+00 + MO Center= 4.4D-32, -2.3D-31, 1.3D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422637 1 N s 17 -0.422637 2 N s 2 0.330757 1 N s 16 -0.330757 2 N s - 20 -0.211673 2 N pz 6 -0.211673 1 N pz - - Vector 5 Occ=2.000000D+00 E=-5.991417D-01 Symmetry=b2u - MO Center= -4.3D-37, 1.1D-19, -1.4D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.424803 1 N py 19 0.424803 2 N py - 8 0.261678 1 N py 22 0.261678 2 N py - - Vector 6 Occ=2.000000D+00 E=-5.991417D-01 Symmetry=b3u - MO Center= -2.0D-17, -1.2D-33, 2.1D-17, r^2= 9.2D-01 + 6 -0.211673 1 N pz 20 -0.211673 2 N pz + + Vector 5 Occ=2.000000D+00 E=-5.991417D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, -3.5D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424803 1 N px 18 0.424803 2 N px 7 0.261678 1 N px 21 0.261678 2 N px - + + Vector 6 Occ=2.000000D+00 E=-5.991417D-01 Symmetry=b2u + MO Center= -5.2D-31, -3.8D-18, -3.6D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.424803 1 N py 19 0.424803 2 N py + 8 0.261678 1 N py 22 0.261678 2 N py + Vector 7 Occ=2.000000D+00 E=-6.243031D-01 Symmetry=ag - MO Center= 4.0D-18, -9.2D-19, 2.7D-17, r^2= 1.3D+00 + MO Center= -2.4D-32, 2.6D-32, -5.5D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454776 1 N pz 20 -0.454776 2 N pz 3 -0.325938 1 N s 17 -0.325938 2 N s - 23 -0.215854 2 N pz 9 0.215854 1 N pz - + 9 0.215854 1 N pz 23 -0.215854 2 N pz + Vector 8 Occ=0.000000D+00 E= 1.643258D-01 Symmetry=b2g - MO Center= -4.5D-18, 2.9D-33, -3.0D-18, r^2= 1.4D+00 + MO Center= 3.2D-19, -3.2D-33, -3.1D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.659298 1 N px 21 -0.659298 2 N px - 18 -0.430296 2 N px 4 0.430296 1 N px - + 4 0.430296 1 N px 18 -0.430296 2 N px + Vector 9 Occ=0.000000D+00 E= 1.643258D-01 Symmetry=b3g - MO Center= -4.4D-34, 7.9D-19, -3.2D-17, r^2= 1.4D+00 + MO Center= 8.8D-34, -1.4D-18, -4.9D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.659298 1 N py 22 -0.659298 2 N py - 19 -0.430296 2 N py 5 0.430296 1 N py - + 5 0.430296 1 N py 19 -0.430296 2 N py + Vector 10 Occ=0.000000D+00 E= 5.872305D-01 Symmetry=b1u - MO Center= -1.8D-19, 5.0D-20, 1.0D-15, r^2= 3.2D+00 + MO Center= 1.7D-20, -3.8D-20, 1.5D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.681290 1 N s 17 -3.681290 2 N s 9 2.530697 1 N pz 23 2.530697 2 N pz 2 0.171492 1 N s 16 -0.171492 2 N s - + Vector 11 Occ=0.000000D+00 E= 8.281903D-01 Symmetry=ag - MO Center= 4.8D-16, -3.5D-17, -2.2D-15, r^2= 2.2D+00 + MO Center= 2.1D-18, 4.9D-18, -1.0D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.931169 1 N pz 23 -0.931169 2 N pz - 20 0.470205 2 N pz 6 -0.470205 1 N pz + 6 -0.470205 1 N pz 20 0.470205 2 N pz 2 -0.293593 1 N s 16 -0.293593 2 N s 1 -0.153879 1 N s 15 -0.153879 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.781767D-01 Symmetry=b2u - MO Center= -2.5D-34, 7.1D-17, -8.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.649040 1 N py 19 0.649040 2 N py - 8 -0.620625 1 N py 22 -0.620625 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.781767D-01 Symmetry=b3u - MO Center= -4.4D-16, 1.6D-36, -9.0D-17, r^2= 1.8D+00 + + Vector 12 Occ=0.000000D+00 E= 8.781767D-01 Symmetry=b3u + MO Center= 1.2D-17, 7.1D-31, -1.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649040 1 N px 18 0.649040 2 N px 7 -0.620625 1 N px 21 -0.620625 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.781767D-01 Symmetry=b2u + MO Center= -7.6D-32, 3.2D-18, 5.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.649040 1 N py 19 0.649040 2 N py + 8 -0.620625 1 N py 22 -0.620625 2 N py + Vector 14 Occ=0.000000D+00 E= 9.897850D-01 Symmetry=ag - MO Center= 3.4D-19, -3.8D-18, 2.9D-16, r^2= 1.8D+00 + MO Center= -1.4D-17, -3.8D-18, -7.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.041012 1 N s 16 1.041012 2 N s 3 -0.936400 1 N s 17 -0.936400 2 N s 1 0.428116 1 N s 15 0.428116 2 N s 6 -0.261075 1 N pz 20 0.261075 2 N pz - 23 -0.179120 2 N pz 9 0.179120 1 N pz - - Vector 15 Occ=0.000000D+00 E= 1.046234D+00 Symmetry=b3g - MO Center= 5.4D-34, -2.1D-17, -8.8D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.143743 1 N py 22 -1.143743 2 N py - 5 -0.730958 1 N py 19 0.730958 2 N py - - Vector 16 Occ=0.000000D+00 E= 1.046234D+00 Symmetry=b2g - MO Center= 2.9D-21, 6.8D-41, -5.2D-17, r^2= 2.0D+00 + 9 0.179120 1 N pz 23 -0.179120 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.046234D+00 Symmetry=b2g + MO Center= -3.4D-22, 9.6D-35, 6.8D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.143743 1 N px 21 -1.143743 2 N px 4 -0.730958 1 N px 18 0.730958 2 N px - - Vector 17 Occ=0.000000D+00 E= 1.111767D+00 Symmetry=b1u - MO Center= -8.4D-18, 1.2D-17, 1.3D-15, r^2= 1.2D+00 + + Vector 16 Occ=0.000000D+00 E= 1.046234D+00 Symmetry=b3g + MO Center= -1.1D-34, 2.8D-22, 2.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.762980 2 N pz 6 0.762980 1 N pz - 23 -0.354223 2 N pz 9 -0.354223 1 N pz + 8 1.143743 1 N py 22 -1.143743 2 N py + 5 -0.730958 1 N py 19 0.730958 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.111767D+00 Symmetry=b1u + MO Center= 4.5D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.762980 1 N pz 20 0.762980 2 N pz + 9 -0.354223 1 N pz 23 -0.354223 2 N pz 3 0.336506 1 N s 17 -0.336506 2 N s - 26 0.224417 2 N d 0 12 -0.224417 1 N d 0 + 12 -0.224417 1 N d 0 26 0.224417 2 N d 0 2 -0.186958 1 N s 16 0.186958 2 N s - + center of mass -------------- @@ -1576,10 +1598,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.325084425375 0.000000000000 0.000000000000 - 0.000000000000 31.325084425375 0.000000000000 + 31.325084423756 0.000000000000 0.000000000000 + 0.000000000000 31.325084423756 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -1587,32 +1609,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - + 1 0 0 1 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.594995 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.594995 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.682060 0.000000 15.659108 + - - Parallel integral file used 8 records with 0 large values + Parallel integral file used 2 records with 0 large values NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- - - + + Basis functions = 28 Molecular orbitals = 28 Frozen core = 2 @@ -1629,34 +1651,46 @@ File balance: exchanges= 0 moved= 0 time= 0.0 GA uses MA = F GA memory limited = T Available: - local mem= 2.10D+08 - global mem= 2.10D+08 - local disk= 1.17D+10 - 1 passes of 5: 1821024 3277 9841. - - Semi-direct pass number 1 of 1 for RHF alpha+beta at 4.5s -Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 48.7 Mb/s - Done moints_semi at 4.6s - Done maket at 4.6s - Done pijab at 4.6s - Done wijab at 4.6s - Done lai at 4.6s - Done nonsep at 4.8s - Done multipass loop at 4.8s + local mem= 2.62D+07 + global mem= 2.62D+07 + local disk= 6.31D+08 + 1 passes of 5: 1920029 5793 34974. + + Semi-direct pass number 1 of 1 for RHF alpha+beta at 2.9s +Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s + Done moints_semi at 3.0s + Done maket at 3.0s + Done pijab at 3.0s + Done wijab at 3.0s + Done lai at 3.0s + Done nonsep at 3.3s + Done multipass loop at 3.3s ------------------------------------------- - SCF energy -108.949774310165 - Correlation energy -0.312920750064 - Singlet pairs -0.187212555816 - Triplet pairs -0.125708194249 - Total MP2 energy -109.262695060229 + SCF energy -108.949774310015 + Correlation energy -0.312920750056 + Singlet pairs -0.187212555813 + Triplet pairs -0.125708194243 + Total MP2 energy -109.262695060071 ------------------------------------------- + + + --------------------------------------------------- + Spin Component Scaled (SCS) MP2 + Same spin pairs -0.083805462828 + Same spin scaling factor 0.333333333333 + Opposite spin pairs -0.229115287227 + Opposite spin scaling fact. 1.200000000000 + SCS-MP2 correlation energy -0.302873498949 + Total SCS-MP2 energy -109.252647808964 + --------------------------------------------------- + NWChem CPHF Module ------------------ - - + + scftype = RHF nclosed = 7 nopen = 0 @@ -1670,29 +1704,30 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 48.7 Mb/s Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169376 + Max. records in memory = 2 Max. records in file = 9144 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 + SCF residual: 5.522786850576493E-010 - ----- linear solve (tol: 1.0E-06 prod-acc: 1.1E-11) ----- + ----- linear solve (tol: 1.0E-06 prod-acc: 1.1E-13) ----- iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- - 1 1 2.7921E-02 2.0930E-01 0.0000 3.7 - 2 2 4.6131E-03 3.4581E-02 0.1652 3.7 - 3 3 7.3473E-04 5.5078E-03 0.1593 3.7 - 4 4 8.0096E-05 6.0042E-04 0.1090 3.7 - 5 5 6.9700E-06 5.2249E-05 0.0870 3.7 - 6 6 4.1678E-07 3.1243E-06 0.0598 3.7 - 7 7 3.0716E-08 2.3026E-07 0.0737 3.8 + 1 1 2.7921E-02 2.0930E-01 0.0000 2.9 + 2 2 4.6131E-03 3.4581E-02 0.1652 2.9 + 3 3 7.3473E-04 5.5078E-03 0.1593 3.0 + 4 4 8.0096E-05 6.0042E-04 0.1090 3.0 + 5 5 6.9700E-06 5.2249E-05 0.0870 3.0 + 6 6 4.1678E-07 3.1243E-06 0.0598 3.0 + 7 7 3.0716E-08 2.3026E-07 0.0737 3.0 CPHF converged to 2.3D-07 in 7 iters - Parallel integral file used 8 records with 0 large values + Parallel integral file used 2 records with 0 large values Dipole Moments (a.u.) -------------- @@ -1700,8 +1735,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ----------- ----------- X 0.000000 0.000000 0.000000 Y 0.000000 0.000000 0.000000 - Z 0.000000 0.000000 0.000000 - + Z 0.000000 -0.000000 -0.000000 + MP2 RHF natural orbital occupation numbers @@ -1735,9 +1770,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.0005 27 0.0005 28 0.0001 - + MP2 natural orbitals output to ./n2.mp2nos - + Using symmetry @@ -1747,43 +1782,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 n 0.000000 0.000000 -1.057595 0.000000 0.000000 0.026069 2 n 0.000000 0.000000 1.057595 0.000000 0.000000 -0.026069 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.14 | ---------------------------------------- - | WALL | 0.01 | 0.06 | + | WALL | 0.00 | 0.15 | ---------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 4.20D-06 seconds/call + Timer overhead = 2.00D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 6.60E-2 7.45E-2 7.90E-2 8.14E-2 8.15E-2 8.15E-2 8.15E-2 0.0 0.0 0.0 -mp2: make 1 1 1 2.00E-3 6.12E-3 9.00E-3 1.05E-2 1.06E-2 1.07E-2 1.07E-2 0.0 0.0 0.0 -mp2: pija 1 1 1 0.0 5.00E-4 1.00E-3 4.59E-4 4.69E-4 5.03E-4 5.03E-4 0.0 0.0 0.0 -mp2: wija 1 1 1 0.0 5.00E-4 1.00E-3 5.25E-4 5.45E-4 5.51E-4 5.51E-4 0.0 0.0 0.0 -mp2: lai 1 1 1 9.99E-4 1.62E-3 2.00E-3 1.45E-3 1.47E-3 1.57E-3 1.57E-3 0.0 0.0 0.0 -mp2: back 1 1 1 9.99E-4 2.00E-3 4.00E-3 3.51E-3 3.51E-3 3.51E-3 3.51E-3 0.0 0.0 0.0 -mp2: nons 1 1 1 7.10E-2 0.10 0.14 7.17E-2 0.10 0.14 0.14 0.0 0.0 0.0 -mp2: laif 1 1 1 4.40E-2 4.87E-2 5.30E-2 5.61E-2 5.62E-2 5.62E-2 5.62E-2 0.0 0.0 0.0 -mp2: cphf 1 1 1 0.13 0.13 0.14 0.19 0.19 0.19 0.19 0.0 0.0 0.0 -mp2: wijf 1 1 1 4.30E-2 4.95E-2 5.50E-2 5.69E-2 5.69E-2 5.69E-2 5.69E-2 0.0 0.0 0.0 -mp2: sep 1 1 1 8.10E-2 9.31E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 -mp2: tota 1 1 1 0.65 0.71 0.78 0.91 0.91 0.91 0.91 0.0 0.0 0.0 +mp2: moin 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +mp2: make 1 1 1 1.60E-2 1.60E-2 1.60E-2 1.81E-2 1.81E-2 1.81E-2 1.81E-2 0.0 0.0 0.0 +mp2: pija 1 1 1 0.0 5.00E-4 1.00E-3 3.71E-4 4.31E-4 4.90E-4 4.90E-4 0.0 0.0 0.0 +mp2: wija 1 1 1 0.0 5.00E-4 9.99E-4 5.01E-4 5.06E-4 5.10E-4 5.10E-4 0.0 0.0 0.0 +mp2: lai 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.88E-3 1.95E-3 2.02E-3 2.02E-3 0.0 0.0 0.0 +mp2: back 1 1 1 1.90E-2 2.00E-2 2.10E-2 2.16E-2 2.16E-2 2.16E-2 2.16E-2 0.0 0.0 0.0 +mp2: nons 1 1 1 0.19 0.20 0.21 0.19 0.20 0.21 0.21 0.0 0.0 0.0 +mp2: laif 1 1 1 7.10E-2 7.25E-2 7.40E-2 7.37E-2 7.37E-2 7.37E-2 7.37E-2 0.0 0.0 0.0 +mp2: cphf 1 1 1 0.11 0.11 0.11 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +mp2: wijf 1 1 1 6.70E-2 6.95E-2 7.20E-2 7.29E-2 7.29E-2 7.29E-2 7.29E-2 0.0 0.0 0.0 +mp2: sep 1 1 1 0.15 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 +mp2: tota 1 1 1 0.89 0.90 0.91 0.96 0.96 0.96 0.96 0.0 0.0 0.0 The average no. of pstat calls per process was 1.20D+01 - with a timing overhead of 5.04D-05s + with a timing overhead of 2.40D-06s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -109.26269506 -5.4D-02 0.02607 0.02607 0.06509 0.11273 5.3 +@ 1 -109.26269506 -5.4D-02 0.02607 0.02607 0.06509 0.11273 3.8 @@ -1792,15 +1827,15 @@ mp2: tota 1 1 1 0.65 0.71 0.78 0.91 0.91 0.91 0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.11931 -0.02607 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -1825,7 +1860,7 @@ mp2: tota 1 1 1 0.65 0.71 0.78 0.91 0.91 0.91 0 Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -1834,33 +1869,33 @@ mp2: tota 1 1 1 0.65 0.71 0.78 0.91 0.91 0.91 0 b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 5.4s + Forming initial guess at 3.8s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 5.4s + Starting SCF solution at 3.8s @@ -1878,7 +1913,7 @@ mp2: tota 1 1 1 0.65 0.71 0.78 0.91 0.91 0.91 0 Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169376 + Max. records in memory = 2 Max. records in file = 9144 No. of bits per label = 8 No. of bits per value = 64 @@ -1887,49 +1922,42 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9479913043 2.02D-02 9.66D-03 4.1 - 2 -108.9480218534 4.00D-04 1.73D-04 4.1 - 3 -108.9480218620 2.56D-08 1.21D-08 4.1 - 4 -108.9480218620 7.51D-10 4.86D-10 4.2 - movecs_lock 7 5 - movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 - movecs_lock 13 12 - movecs_lock 12 13 - movecs_lock 22 21 - movecs_lock 21 22 - movecs_lock 27 26 - movecs_lock 26 27 + 1 -108.9479913038 2.02D-02 9.66D-03 3.3 + 2 -108.9480218529 4.00D-04 1.73D-04 3.4 + 3 -108.9480218615 2.56D-08 1.21D-08 3.4 + 4 -108.9480218615 7.50D-10 4.86D-10 3.4 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 Final RHF results ------------------ - Total SCF energy = -108.948021862025 - One-electron energy = -193.092785024658 - Two-electron energy = 61.108138184645 - Nuclear repulsion energy = 23.036624977987 - - Time for solution = 0.1s + Total SCF energy = -108.948021861524 + One-electron energy = -193.092784978041 + Two-electron energy = 61.108138162180 + Nuclear repulsion energy = 23.036624954337 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -1951,133 +1979,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0449 16 1.0449 17 1.1026 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.569230D+01 Symmetry=b1u - MO Center= -6.5D-21, -4.9D-21, -9.2D-18, r^2= 3.4D-01 + MO Center= 4.7D-22, -7.7D-22, -1.4D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.708240 2 N s 1 -0.708240 1 N s - + 1 0.708240 1 N s 15 -0.708240 2 N s + Vector 3 Occ=2.000000D+00 E=-1.450766D+00 Symmetry=ag - MO Center= 6.0D-18, 2.0D-19, 2.0D-17, r^2= 4.6D-01 + MO Center= -2.2D-34, -5.4D-34, 9.5D-18, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.334549 2 N s 2 0.334549 1 N s + 2 0.334549 1 N s 16 0.334549 2 N s 6 0.211160 1 N pz 20 -0.211160 2 N pz 3 0.201270 1 N s 17 0.201270 2 N s - + Vector 4 Occ=2.000000D+00 E=-7.830717D-01 Symmetry=b1u - MO Center= 5.8D-35, -1.2D-35, 1.9D-17, r^2= 1.3D+00 + MO Center= -3.3D-21, 1.2D-20, 8.1D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422838 1 N s 17 -0.422838 2 N s 2 0.331704 1 N s 16 -0.331704 2 N s - 20 -0.210417 2 N pz 6 -0.210417 1 N pz - - Vector 5 Occ=2.000000D+00 E=-5.965902D-01 Symmetry=b2u - MO Center= -9.6D-36, 2.6D-19, 1.6D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.424347 1 N py 19 0.424347 2 N py - 8 0.263030 1 N py 22 0.263030 2 N py - - Vector 6 Occ=2.000000D+00 E=-5.965902D-01 Symmetry=b3u - MO Center= -2.0D-17, -1.2D-33, 1.7D-18, r^2= 9.3D-01 + 6 -0.210417 1 N pz 20 -0.210417 2 N pz + + Vector 5 Occ=2.000000D+00 E=-5.965902D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, -3.3D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424347 1 N px 18 0.424347 2 N px 7 0.263030 1 N px 21 0.263030 2 N px - + + Vector 6 Occ=2.000000D+00 E=-5.965902D-01 Symmetry=b2u + MO Center= -5.1D-31, -3.7D-18, -5.2D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.424347 1 N py 19 0.424347 2 N py + 8 0.263030 1 N py 22 0.263030 2 N py + Vector 7 Occ=2.000000D+00 E=-6.237234D-01 Symmetry=ag - MO Center= 3.4D-18, -7.9D-19, 7.7D-17, r^2= 1.3D+00 + MO Center= -1.0D-20, -2.5D-20, -1.2D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454925 1 N pz 20 -0.454925 2 N pz 3 -0.324526 1 N s 17 -0.324526 2 N s - 23 -0.216606 2 N pz 9 0.216606 1 N pz - + 9 0.216606 1 N pz 23 -0.216606 2 N pz + Vector 8 Occ=0.000000D+00 E= 1.610976D-01 Symmetry=b2g - MO Center= -5.0D-18, 2.9D-33, -1.7D-16, r^2= 1.4D+00 + MO Center= 3.5D-19, -3.2D-33, 8.5D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.654262 1 N px 21 -0.654262 2 N px - 18 -0.430992 2 N px 4 0.430992 1 N px - + 4 0.430992 1 N px 18 -0.430992 2 N px + Vector 9 Occ=0.000000D+00 E= 1.610976D-01 Symmetry=b3g - MO Center= -4.7D-34, 9.6D-19, -1.2D-16, r^2= 1.4D+00 + MO Center= 8.7D-34, -1.5D-18, -2.5D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.654262 1 N py 22 -0.654262 2 N py - 19 -0.430992 2 N py 5 0.430992 1 N py - + 5 0.430992 1 N py 19 -0.430992 2 N py + Vector 10 Occ=0.000000D+00 E= 5.848698D-01 Symmetry=b1u - MO Center= -8.1D-21, 2.3D-21, 1.3D-15, r^2= 3.1D+00 + MO Center= 7.9D-22, -1.7D-21, 5.9D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.607304 1 N s 17 -3.607304 2 N s 9 2.500471 1 N pz 23 2.500471 2 N pz - 16 -0.172373 2 N s 2 0.172373 1 N s - + 2 0.172373 1 N s 16 -0.172373 2 N s + Vector 11 Occ=0.000000D+00 E= 8.305678D-01 Symmetry=ag - MO Center= 1.8D-17, -1.3D-19, -8.5D-16, r^2= 2.2D+00 + MO Center= 2.1D-18, 4.9D-18, 8.7D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.927069 1 N pz 23 -0.927069 2 N pz - 20 0.473207 2 N pz 6 -0.473207 1 N pz - 16 -0.290830 2 N s 2 -0.290830 1 N s + 6 -0.473207 1 N pz 20 0.473207 2 N pz + 2 -0.290830 1 N s 16 -0.290830 2 N s 1 -0.152578 1 N s 15 -0.152578 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.798354D-01 Symmetry=b2u - MO Center= -2.2D-34, 7.6D-18, 3.5D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.650960 1 N py 19 0.650960 2 N py - 22 -0.620836 2 N py 8 -0.620836 1 N py - - Vector 13 Occ=0.000000D+00 E= 8.798354D-01 Symmetry=b3u - MO Center= -1.1D-17, -2.7D-35, -8.6D-17, r^2= 1.8D+00 + + Vector 12 Occ=0.000000D+00 E= 8.798354D-01 Symmetry=b3u + MO Center= -9.2D-21, 6.2D-32, 2.0D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650960 1 N px 18 0.650960 2 N px 7 -0.620836 1 N px 21 -0.620836 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.798354D-01 Symmetry=b2u + MO Center= -8.6D-32, 2.7D-18, -3.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.650960 1 N py 19 0.650960 2 N py + 8 -0.620836 1 N py 22 -0.620836 2 N py + Vector 14 Occ=0.000000D+00 E= 9.891167D-01 Symmetry=ag - MO Center= 3.2D-18, -4.2D-18, 1.7D-16, r^2= 1.8D+00 + MO Center= -6.6D-19, -3.8D-18, 4.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.041844 1 N s 16 1.041844 2 N s 3 -0.937224 1 N s 17 -0.937224 2 N s 1 0.428462 1 N s 15 0.428462 2 N s 6 -0.258550 1 N pz 20 0.258550 2 N pz - 23 -0.178078 2 N pz 9 0.178078 1 N pz - - Vector 15 Occ=0.000000D+00 E= 1.044902D+00 Symmetry=b3g - MO Center= 1.5D-43, 7.8D-22, -1.1D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139888 1 N py 22 -1.139888 2 N py - 19 0.730449 2 N py 5 -0.730449 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.044902D+00 Symmetry=b2g - MO Center= 3.9D-21, 5.7D-41, 5.5D-17, r^2= 2.0D+00 + 9 0.178078 1 N pz 23 -0.178078 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.044902D+00 Symmetry=b2g + MO Center= 5.3D-21, 1.5D-34, -9.1D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.139888 1 N px 21 -1.139888 2 N px - 18 0.730449 2 N px 4 -0.730449 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.102565D+00 Symmetry=b1u - MO Center= -8.4D-18, 8.2D-18, 1.5D-15, r^2= 1.2D+00 + 4 -0.730449 1 N px 18 0.730449 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.044902D+00 Symmetry=b3g + MO Center= 2.8D-41, 2.7D-22, -1.2D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.764671 2 N pz 6 0.764671 1 N pz - 23 -0.400191 2 N pz 9 -0.400191 1 N pz + 8 1.139888 1 N py 22 -1.139888 2 N py + 5 -0.730449 1 N py 19 0.730449 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.102565D+00 Symmetry=b1u + MO Center= 4.4D-18, -2.7D-17, 1.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.764671 1 N pz 20 0.764671 2 N pz + 9 -0.400191 1 N pz 23 -0.400191 2 N pz 3 0.254184 1 N s 17 -0.254184 2 N s - 26 0.222509 2 N d 0 12 -0.222509 1 N d 0 + 12 -0.222509 1 N d 0 26 0.222509 2 N d 0 2 -0.176868 1 N s 16 0.176868 2 N s - + center of mass -------------- @@ -2085,10 +2113,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.677268049510 0.000000000000 0.000000000000 - 0.000000000000 31.677268049510 0.000000000000 + 31.677268114550 0.000000000000 0.000000000000 + 0.000000000000 31.677268114550 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -2096,32 +2124,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - + 1 0 0 1 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.610821 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.610821 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.686038 0.000000 15.835162 + - - Parallel integral file used 8 records with 0 large values + Parallel integral file used 2 records with 0 large values NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- - - + + Basis functions = 28 Molecular orbitals = 28 Frozen core = 2 @@ -2138,41 +2166,53 @@ File balance: exchanges= 0 moved= 0 time= 0.0 GA uses MA = F GA memory limited = T Available: - local mem= 2.10D+08 - global mem= 2.10D+08 - local disk= 1.17D+10 - 1 passes of 5: 320505 2877 6628. - - Semi-direct pass number 1 of 1 for RHF alpha+beta at 5.8s -Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s - Done moints_semi at 5.9s - Done maket at 5.9s - Done multipass loop at 5.9s + local mem= 2.62D+07 + global mem= 2.62D+07 + local disk= 6.31D+08 + 1 passes of 5: 339849 3477 23193. + + Semi-direct pass number 1 of 1 for RHF alpha+beta at 4.2s +Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s + Done moints_semi at 4.4s + Done maket at 4.4s + Done multipass loop at 4.4s ------------------------------------------- - SCF energy -108.948021862025 - Correlation energy -0.314888045489 - Singlet pairs -0.188276218293 - Triplet pairs -0.126611827196 - Total MP2 energy -109.262909907515 + SCF energy -108.948021861524 + Correlation energy -0.314888045853 + Singlet pairs -0.188276218492 + Triplet pairs -0.126611827362 + Total MP2 energy -109.262909907378 ------------------------------------------- + + + --------------------------------------------------- + Spin Component Scaled (SCS) MP2 + Same spin pairs -0.084407884908 + Same spin scaling factor 0.333333333333 + Opposite spin pairs -0.230480160946 + Opposite spin scaling fact. 1.200000000000 + SCS-MP2 correlation energy -0.304712154771 + Total SCS-MP2 energy -109.252734016295 + --------------------------------------------------- + ----------------------- Performance information ----------------------- - Timer overhead = 4.30D-06 seconds/call + Timer overhead = 0.00D+00 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 6.70E-2 7.19E-2 7.60E-2 7.89E-2 7.90E-2 7.90E-2 7.90E-2 0.0 0.0 0.0 -mp2: make 1 1 1 3.00E-3 3.62E-3 4.00E-3 4.90E-3 4.95E-3 4.97E-3 4.97E-3 0.0 0.0 0.0 -mp2: tota 1 1 1 0.15 0.16 0.18 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +mp2: moin 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +mp2: make 1 1 1 1.60E-2 1.70E-2 1.80E-2 1.77E-2 1.77E-2 1.77E-2 1.77E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 0.20 0.20 0.20 0.22 0.22 0.22 0.22 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 1.29D-05s + with a timing overhead of 0.00D+00s Line search: step= 1.00 grad=-3.1D-04 hess= 9.4D-05 energy= -109.262910 mode=downhill @@ -2181,48 +2221,48 @@ mp2: tota 1 1 1 0.15 0.16 0.18 0.22 0.22 0.22 0 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 n 7.0000 0.00000000 0.00000000 -0.56479967 2 n 7.0000 0.00000000 0.00000000 0.56479967 - + Atomic Mass ----------- - + n 14.003070 + - - Effective nuclear repulsion energy (a.u.) 22.9547632478 + Effective nuclear repulsion energy (a.u.) 22.9547632532 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -2247,7 +2287,7 @@ mp2: tota 1 1 1 0.15 0.16 0.18 0.22 0.22 0.22 0 Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -2256,33 +2296,33 @@ mp2: tota 1 1 1 0.15 0.16 0.18 0.22 0.22 0.22 0 b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 6.1s + Forming initial guess at 4.4s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 6.1s + Starting SCF solution at 4.4s @@ -2300,7 +2340,7 @@ mp2: tota 1 1 1 0.15 0.16 0.18 0.22 0.22 0.22 0 Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169376 + Max. records in memory = 2 Max. records in file = 9144 No. of bits per label = 8 No. of bits per value = 64 @@ -2309,48 +2349,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9467815441 1.29D-02 6.12D-03 4.5 - 2 -108.9467939310 2.27D-05 1.15D-05 4.5 - 3 -108.9467939311 9.79D-11 4.88D-11 4.6 - movecs_lock 7 5 - movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 - movecs_lock 13 12 - movecs_lock 12 13 - movecs_lock 16 15 - movecs_lock 15 16 - movecs_lock 27 26 - movecs_lock 26 27 + 1 -108.9467815440 1.29D-02 6.12D-03 3.9 + 2 -108.9467939309 2.27D-05 1.15D-05 3.9 + 3 -108.9467939310 9.78D-11 4.88D-11 4.0 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 22 21 + movecs_lock 21 22 Final RHF results ------------------ - Total SCF energy = -108.946793931059 - One-electron energy = -192.931970899034 - Two-electron energy = 61.030413720198 - Nuclear repulsion energy = 22.954763247777 - - Time for solution = 0.2s + Total SCF energy = -108.946793930958 + One-electron energy = -192.931970909580 + Two-electron energy = 61.030413725379 + Nuclear repulsion energy = 22.954763253242 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -2372,133 +2407,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0441 16 1.0441 17 1.0968 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.569362D+01 Symmetry=b1u - MO Center= -6.5D-21, -5.0D-21, -9.1D-17, r^2= 3.4D-01 + MO Center= 8.2D-24, -1.2D-23, 9.7D-17, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.708220 2 N s 1 -0.708220 1 N s - + 1 0.708220 1 N s 15 -0.708220 2 N s + Vector 3 Occ=2.000000D+00 E=-1.447855D+00 Symmetry=ag - MO Center= 6.1D-18, 1.9D-19, 5.1D-17, r^2= 4.6D-01 + MO Center= 2.5D-21, 5.8D-21, -2.9D-17, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.334606 2 N s 2 0.334606 1 N s + 2 0.334606 1 N s 16 0.334606 2 N s 6 0.210194 1 N pz 20 -0.210194 2 N pz 3 0.202321 1 N s 17 0.202321 2 N s - + Vector 4 Occ=2.000000D+00 E=-7.843469D-01 Symmetry=b1u - MO Center= 1.9D-20, -7.9D-21, 4.7D-17, r^2= 1.3D+00 + MO Center= -5.4D-21, 1.9D-20, 4.3D-19, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422964 1 N s 17 -0.422964 2 N s 2 0.332306 1 N s 16 -0.332306 2 N s - 20 -0.209611 2 N pz 6 -0.209611 1 N pz - - Vector 5 Occ=2.000000D+00 E=-5.949727D-01 Symmetry=b2u - MO Center= -1.6D-35, 2.7D-19, -2.1D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.424060 1 N py 19 0.424060 2 N py - 8 0.263888 1 N py 22 0.263888 2 N py - - Vector 6 Occ=2.000000D+00 E=-5.949727D-01 Symmetry=b3u - MO Center= -2.0D-17, -1.2D-33, 6.8D-17, r^2= 9.3D-01 + 6 -0.209611 1 N pz 20 -0.209611 2 N pz + + Vector 5 Occ=2.000000D+00 E=-5.949727D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, 1.6D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424060 1 N px 18 0.424060 2 N px 7 0.263888 1 N px 21 0.263888 2 N px - + + Vector 6 Occ=2.000000D+00 E=-5.949727D-01 Symmetry=b2u + MO Center= -5.1D-31, -3.7D-18, -1.9D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.424060 1 N py 19 0.424060 2 N py + 8 0.263888 1 N py 22 0.263888 2 N py + Vector 7 Occ=2.000000D+00 E=-6.233474D-01 Symmetry=ag - MO Center= 3.3D-18, -7.8D-19, -1.4D-16, r^2= 1.3D+00 + MO Center= 9.1D-33, 2.8D-34, -3.0D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.455019 1 N pz 20 -0.455019 2 N pz 3 -0.323612 1 N s 17 -0.323612 2 N s - 23 -0.217089 2 N pz 9 0.217089 1 N pz - + 9 0.217089 1 N pz 23 -0.217089 2 N pz + Vector 8 Occ=0.000000D+00 E= 1.590464D-01 Symmetry=b2g - MO Center= -5.2D-18, 2.9D-33, -1.5D-16, r^2= 1.4D+00 + MO Center= 3.7D-19, -3.3D-33, -4.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.651091 1 N px 21 -0.651091 2 N px - 18 -0.431427 2 N px 4 0.431427 1 N px - + 4 0.431427 1 N px 18 -0.431427 2 N px + Vector 9 Occ=0.000000D+00 E= 1.590464D-01 Symmetry=b3g - MO Center= -4.7D-34, 1.0D-18, -1.7D-17, r^2= 1.4D+00 + MO Center= 8.6D-34, -1.5D-18, -8.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.651091 1 N py 22 -0.651091 2 N py - 19 -0.431427 2 N py 5 0.431427 1 N py - + 5 0.431427 1 N py 19 -0.431427 2 N py + Vector 10 Occ=0.000000D+00 E= 5.833070D-01 Symmetry=b1u - MO Center= 1.0D-19, -2.9D-20, -3.1D-16, r^2= 3.1D+00 + MO Center= -1.0D-20, 2.2D-20, -3.7D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.560409 1 N s 17 -3.560409 2 N s 9 2.481039 1 N pz 23 2.481039 2 N pz 2 0.172951 1 N s 16 -0.172951 2 N s - + Vector 11 Occ=0.000000D+00 E= 8.320944D-01 Symmetry=ag - MO Center= 1.8D-17, -1.3D-19, -7.9D-16, r^2= 2.2D+00 + MO Center= 2.1D-18, 4.9D-18, 6.8D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.924497 1 N pz 23 0.924497 2 N pz - 20 -0.475146 2 N pz 6 0.475146 1 N pz - 2 0.288960 1 N s 16 0.288960 2 N s - 1 0.151701 1 N s 15 0.151701 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.808796D-01 Symmetry=b2u - MO Center= -2.1D-34, 7.6D-18, 8.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.652177 1 N py 19 0.652177 2 N py - 22 -0.620971 2 N py 8 -0.620971 1 N py - - Vector 13 Occ=0.000000D+00 E= 8.808796D-01 Symmetry=b3u - MO Center= -1.1D-17, -4.5D-35, -8.8D-17, r^2= 1.8D+00 + 9 0.924497 1 N pz 23 -0.924497 2 N pz + 6 -0.475146 1 N pz 20 0.475146 2 N pz + 2 -0.288960 1 N s 16 -0.288960 2 N s + 1 -0.151701 1 N s 15 -0.151701 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.808796D-01 Symmetry=b3u + MO Center= -5.8D-21, 1.0D-31, -1.7D-18, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.652177 1 N px 18 0.652177 2 N px 7 -0.620971 1 N px 21 -0.620971 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.808796D-01 Symmetry=b2u + MO Center= -9.2D-32, 2.7D-18, -4.8D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.652177 1 N py 19 0.652177 2 N py + 8 -0.620971 1 N py 22 -0.620971 2 N py + Vector 14 Occ=0.000000D+00 E= 9.886999D-01 Symmetry=ag - MO Center= 3.2D-18, -4.2D-18, -3.0D-16, r^2= 1.8D+00 + MO Center= -6.5D-19, -3.8D-18, -6.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.042401 1 N s 16 1.042401 2 N s - 17 -0.937747 2 N s 3 -0.937747 1 N s + 3 -0.937747 1 N s 17 -0.937747 2 N s 1 0.428696 1 N s 15 0.428696 2 N s - 20 0.256885 2 N pz 6 -0.256885 1 N pz + 6 -0.256885 1 N pz 20 0.256885 2 N pz 9 0.177321 1 N pz 23 -0.177321 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.044064D+00 Symmetry=b3g - MO Center= -7.9D-38, 1.1D-20, 1.1D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.137441 1 N py 22 -1.137441 2 N py - 19 0.730121 2 N py 5 -0.730121 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.044064D+00 Symmetry=b2g - MO Center= 3.9D-21, 1.9D-41, 1.2D-17, r^2= 2.0D+00 + + Vector 15 Occ=0.000000D+00 E= 1.044064D+00 Symmetry=b2g + MO Center= 9.0D-21, 1.8D-34, 4.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.137441 1 N px 21 -1.137441 2 N px - 18 0.730121 2 N px 4 -0.730121 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.096750D+00 Symmetry=b1u - MO Center= -8.4D-18, 8.2D-18, 1.3D-15, r^2= 1.2D+00 + 4 -0.730121 1 N px 18 0.730121 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.044064D+00 Symmetry=b3g + MO Center= -1.5D-43, -5.0D-23, 9.5D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.765650 2 N pz 6 0.765650 1 N pz - 23 -0.429003 2 N pz 9 -0.429003 1 N pz - 26 0.221259 2 N d 0 12 -0.221259 1 N d 0 + 8 1.137441 1 N py 22 -1.137441 2 N py + 5 -0.730121 1 N py 19 0.730121 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.096750D+00 Symmetry=b1u + MO Center= 4.4D-18, -2.7D-17, 1.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.765650 1 N pz 20 0.765650 2 N pz + 9 -0.429003 1 N pz 23 -0.429003 2 N pz + 12 -0.221259 1 N d 0 26 0.221259 2 N d 0 3 0.203371 1 N s 17 -0.203371 2 N s 2 -0.170730 1 N s 16 0.170730 2 N s - + center of mass -------------- @@ -2506,10 +2541,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.903607116904 0.000000000000 0.000000000000 - 0.000000000000 31.903607116904 0.000000000000 + 31.903607101713 0.000000000000 0.000000000000 + 0.000000000000 31.903607101713 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -2517,32 +2552,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.09 1.09 0.06 2 N 7 7.00 2.00 0.86 0.89 2.09 1.09 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - + 1 0 0 1 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.620878 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.620878 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.688475 0.000000 15.948306 + - - Parallel integral file used 8 records with 0 large values + Parallel integral file used 2 records with 0 large values NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- - - + + Basis functions = 28 Molecular orbitals = 28 Frozen core = 2 @@ -2559,34 +2594,46 @@ File balance: exchanges= 0 moved= 0 time= 0.0 GA uses MA = F GA memory limited = T Available: - local mem= 2.10D+08 - global mem= 2.10D+08 - local disk= 1.17D+10 - 1 passes of 5: 1821024 3277 9841. - - Semi-direct pass number 1 of 1 for RHF alpha+beta at 6.5s -Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s - Done moints_semi at 6.5s - Done maket at 6.5s - Done pijab at 6.5s - Done wijab at 6.5s - Done lai at 6.6s - Done nonsep at 6.7s - Done multipass loop at 6.7s + local mem= 2.62D+07 + global mem= 2.62D+07 + local disk= 6.31D+08 + 1 passes of 5: 1920029 5793 34974. + + Semi-direct pass number 1 of 1 for RHF alpha+beta at 4.8s +Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s + Done moints_semi at 5.0s + Done maket at 5.0s + Done pijab at 5.0s + Done wijab at 5.0s + Done lai at 5.0s + Done nonsep at 5.2s + Done multipass loop at 5.2s ------------------------------------------- - SCF energy -108.946793931059 - Correlation energy -0.316157273360 - Singlet pairs -0.188961737111 - Triplet pairs -0.127195536249 - Total MP2 energy -109.262951204419 + SCF energy -108.946793930958 + Correlation energy -0.316157273275 + Singlet pairs -0.188961737068 + Triplet pairs -0.127195536207 + Total MP2 energy -109.262951204233 ------------------------------------------- + + + --------------------------------------------------- + Spin Component Scaled (SCS) MP2 + Same spin pairs -0.084797024138 + Same spin scaling factor 0.333333333333 + Opposite spin pairs -0.231360249137 + Opposite spin scaling fact. 1.200000000000 + SCS-MP2 correlation energy -0.305897973677 + Total SCS-MP2 energy -109.252691904635 + --------------------------------------------------- + NWChem CPHF Module ------------------ - - + + scftype = RHF nclosed = 7 nopen = 0 @@ -2600,29 +2647,30 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169376 + Max. records in memory = 2 Max. records in file = 9144 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 + SCF residual: 9.783706863800005E-011 - ----- linear solve (tol: 1.0E-06 prod-acc: 1.1E-11) ----- + ----- linear solve (tol: 1.0E-06 prod-acc: 1.1E-13) ----- iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- - 1 1 2.8867E-02 2.1203E-01 0.0000 5.0 - 2 2 4.7483E-03 3.4876E-02 0.1645 5.0 - 3 3 7.5453E-04 5.5420E-03 0.1589 5.1 - 4 4 8.1798E-05 6.0080E-04 0.1084 5.1 - 5 5 6.9861E-06 5.1312E-05 0.0854 5.1 - 6 6 4.2887E-07 3.1500E-06 0.0614 5.1 - 7 7 3.3508E-08 2.4612E-07 0.0781 5.1 + 1 1 2.8867E-02 2.1203E-01 0.0000 4.7 + 2 2 4.7483E-03 3.4876E-02 0.1645 4.7 + 3 3 7.5453E-04 5.5420E-03 0.1589 4.7 + 4 4 8.1798E-05 6.0080E-04 0.1084 4.8 + 5 5 6.9861E-06 5.1312E-05 0.0854 4.8 + 6 6 4.2887E-07 3.1500E-06 0.0614 4.8 + 7 7 3.3508E-08 2.4612E-07 0.0781 4.8 CPHF converged to 2.5D-07 in 7 iters - Parallel integral file used 8 records with 0 large values + Parallel integral file used 2 records with 0 large values Dipole Moments (a.u.) -------------- @@ -2630,8 +2678,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ----------- ----------- X 0.000000 0.000000 0.000000 Y 0.000000 0.000000 0.000000 - Z 0.000000 0.000000 0.000000 - + Z 0.000000 -0.000000 -0.000000 + MP2 RHF natural orbital occupation numbers @@ -2665,9 +2713,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.0005 27 0.0005 28 0.0001 - + MP2 natural orbitals output to ./n2.mp2nos - + Using symmetry @@ -2677,43 +2725,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 n 0.000000 0.000000 -1.067317 0.000000 0.000000 0.000637 2 n 0.000000 0.000000 1.067317 0.000000 0.000000 -0.000637 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.14 | ---------------------------------------- - | WALL | 0.01 | 0.06 | + | WALL | 0.00 | 0.15 | ---------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 4.30D-06 seconds/call + Timer overhead = 0.00D+00 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 6.90E-2 7.30E-2 7.80E-2 8.10E-2 8.11E-2 8.11E-2 8.11E-2 0.0 0.0 0.0 -mp2: make 1 1 1 2.00E-3 5.37E-3 8.00E-3 9.51E-3 9.57E-3 9.63E-3 9.63E-3 0.0 0.0 0.0 -mp2: pija 1 1 1 0.0 0.0 0.0 4.80E-4 4.90E-4 5.32E-4 5.32E-4 0.0 0.0 0.0 -mp2: wija 1 1 1 0.0 7.50E-4 1.00E-3 5.31E-4 5.55E-4 5.60E-4 5.60E-4 0.0 0.0 0.0 -mp2: lai 1 1 1 9.99E-4 1.00E-3 1.00E-3 1.29E-3 1.35E-3 1.45E-3 1.45E-3 0.0 0.0 0.0 -mp2: back 1 1 1 1.00E-3 2.25E-3 3.00E-3 3.46E-3 3.47E-3 3.47E-3 3.47E-3 0.0 0.0 0.0 -mp2: nons 1 1 1 7.10E-2 0.10 0.13 7.15E-2 0.10 0.14 0.14 0.0 0.0 0.0 -mp2: laif 1 1 1 4.60E-2 5.02E-2 5.50E-2 5.78E-2 5.79E-2 5.79E-2 5.79E-2 0.0 0.0 0.0 -mp2: cphf 1 1 1 0.13 0.14 0.15 0.20 0.20 0.20 0.20 0.0 0.0 0.0 -mp2: wijf 1 1 1 4.30E-2 4.90E-2 5.40E-2 5.64E-2 5.64E-2 5.64E-2 5.64E-2 0.0 0.0 0.0 -mp2: sep 1 1 1 8.40E-2 9.44E-2 0.10 0.10 0.10 0.10 0.10 0.0 0.0 0.0 -mp2: tota 1 1 1 0.65 0.71 0.78 0.91 0.91 0.91 0.91 0.0 0.0 0.0 +mp2: moin 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +mp2: make 1 1 1 1.70E-2 1.75E-2 1.80E-2 1.81E-2 1.81E-2 1.81E-2 1.81E-2 0.0 0.0 0.0 +mp2: pija 1 1 1 0.0 0.0 0.0 3.67E-4 4.26E-4 4.85E-4 4.85E-4 0.0 0.0 0.0 +mp2: wija 1 1 1 1.00E-3 1.00E-3 1.00E-3 4.98E-4 5.03E-4 5.08E-4 5.08E-4 0.0 0.0 0.0 +mp2: lai 1 1 1 9.99E-4 9.99E-4 1.00E-3 1.88E-3 1.95E-3 2.03E-3 2.03E-3 0.0 0.0 0.0 +mp2: back 1 1 1 2.10E-2 2.10E-2 2.10E-2 2.12E-2 2.12E-2 2.12E-2 2.12E-2 0.0 0.0 0.0 +mp2: nons 1 1 1 0.19 0.20 0.21 0.19 0.20 0.21 0.21 0.0 0.0 0.0 +mp2: laif 1 1 1 6.90E-2 7.10E-2 7.30E-2 7.35E-2 7.35E-2 7.35E-2 7.35E-2 0.0 0.0 0.0 +mp2: cphf 1 1 1 0.12 0.12 0.12 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +mp2: wijf 1 1 1 6.40E-2 6.85E-2 7.30E-2 7.25E-2 7.25E-2 7.25E-2 7.25E-2 0.0 0.0 0.0 +mp2: sep 1 1 1 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 +mp2: tota 1 1 1 0.90 0.90 0.90 0.96 0.96 0.96 0.96 0.0 0.0 0.0 The average no. of pstat calls per process was 1.20D+01 - with a timing overhead of 5.16D-05s + with a timing overhead of 0.00D+00s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -109.26295120 -2.6D-04 0.00064 0.00064 0.00561 0.00972 7.3 +@ 2 -109.26295120 -2.6D-04 0.00064 0.00064 0.00561 0.00972 5.7 @@ -2722,15 +2770,15 @@ mp2: tota 1 1 1 0.65 0.71 0.78 0.91 0.91 0.91 0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.12960 -0.00064 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -2755,7 +2803,7 @@ mp2: tota 1 1 1 0.65 0.71 0.78 0.91 0.91 0.91 0 Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -2764,33 +2812,33 @@ mp2: tota 1 1 1 0.65 0.71 0.78 0.91 0.91 0.91 0 b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 7.4s + Forming initial guess at 5.7s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 7.4s + Starting SCF solution at 5.8s @@ -2808,7 +2856,7 @@ mp2: tota 1 1 1 0.65 0.71 0.78 0.91 0.91 0.91 0 Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169376 + Max. records in memory = 2 Max. records in file = 9144 No. of bits per label = 8 No. of bits per value = 64 @@ -2817,40 +2865,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9467122907 8.24D-04 3.91D-04 5.4 - 2 -108.9467123416 2.17D-07 1.25D-07 5.5 - 3 -108.9467123416 7.68D-10 3.25D-10 5.5 - movecs_lock 7 5 - movecs_lock 5 7 + 1 -108.9467122906 8.24D-04 3.91D-04 5.1 + 2 -108.9467123414 2.17D-07 1.25D-07 5.2 + 3 -108.9467123414 7.68D-10 3.25D-10 5.2 + movecs_lock 7 5 + movecs_lock 5 7 + movecs_lock 9 8 + movecs_lock 8 9 + movecs_lock 27 26 + movecs_lock 26 27 Final RHF results ------------------ - Total SCF energy = -108.946712341562 - One-electron energy = -192.921682363587 - Two-electron energy = 61.025441157051 - Nuclear repulsion energy = 22.949528864973 - - Time for solution = 0.1s + Total SCF energy = -108.946712341409 + One-electron energy = -192.921682362427 + Two-electron energy = 61.025441156530 + Nuclear repulsion energy = 22.949528864489 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -2872,133 +2924,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0440 16 1.0440 17 1.0964 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.569370D+01 Symmetry=b1u - MO Center= -6.5D-21, -5.0D-21, 7.9D-17, r^2= 3.4D-01 + MO Center= 8.7D-24, -1.3D-23, -2.2D-16, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.708219 2 N s 1 -0.708219 1 N s - + 1 0.708219 1 N s 15 -0.708219 2 N s + Vector 3 Occ=2.000000D+00 E=-1.447669D+00 Symmetry=ag - MO Center= 6.1D-18, 1.9D-19, 4.6D-17, r^2= 4.6D-01 + MO Center= 2.6D-21, 6.2D-21, -1.9D-17, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.334609 2 N s 2 0.334609 1 N s + 2 0.334609 1 N s 16 0.334609 2 N s 6 0.210132 1 N pz 20 -0.210132 2 N pz 3 0.202388 1 N s 17 0.202388 2 N s - + Vector 4 Occ=2.000000D+00 E=-7.844286D-01 Symmetry=b1u - MO Center= 2.0D-20, -8.4D-21, 2.2D-18, r^2= 1.3D+00 + MO Center= -5.5D-21, 2.0D-20, 2.5D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422972 1 N s 17 -0.422972 2 N s 2 0.332344 1 N s 16 -0.332344 2 N s - 20 -0.209559 2 N pz 6 -0.209559 1 N pz - - Vector 5 Occ=2.000000D+00 E=-5.948693D-01 Symmetry=b2u - MO Center= -1.6D-35, 2.7D-19, -2.8D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.424041 1 N py 19 0.424041 2 N py - 8 0.263943 1 N py 22 0.263943 2 N py - - Vector 6 Occ=2.000000D+00 E=-5.948693D-01 Symmetry=b3u - MO Center= -2.0D-17, -1.2D-33, -2.4D-17, r^2= 9.3D-01 + 6 -0.209559 1 N pz 20 -0.209559 2 N pz + + Vector 5 Occ=2.000000D+00 E=-5.948693D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, 8.7D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424041 1 N px 18 0.424041 2 N px 7 0.263943 1 N px 21 0.263943 2 N px - + + Vector 6 Occ=2.000000D+00 E=-5.948693D-01 Symmetry=b2u + MO Center= -5.1D-31, -3.7D-18, -4.9D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.424041 1 N py 19 0.424041 2 N py + 8 0.263943 1 N py 22 0.263943 2 N py + Vector 7 Occ=2.000000D+00 E=-6.233232D-01 Symmetry=ag - MO Center= 7.9D-19, -1.1D-19, -7.6D-17, r^2= 1.3D+00 + MO Center= -5.8D-22, -1.3D-21, 4.3D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.455025 1 N pz 20 -0.455025 2 N pz 3 -0.323553 1 N s 17 -0.323553 2 N s 9 0.217120 1 N pz 23 -0.217120 2 N pz - + Vector 8 Occ=0.000000D+00 E= 1.589151D-01 Symmetry=b2g - MO Center= -5.3D-18, 2.9D-33, -6.4D-17, r^2= 1.4D+00 + MO Center= 3.7D-19, -3.3D-33, 1.7D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.650889 1 N px 21 -0.650889 2 N px - 18 -0.431454 2 N px 4 0.431454 1 N px - + 4 0.431454 1 N px 18 -0.431454 2 N px + Vector 9 Occ=0.000000D+00 E= 1.589151D-01 Symmetry=b3g - MO Center= 9.2D-41, 8.6D-21, 9.9D-17, r^2= 1.4D+00 + MO Center= 8.6D-34, -1.6D-18, -8.0D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.650889 2 N py 8 -0.650889 1 N py - 19 0.431454 2 N py 5 -0.431454 1 N py - + 8 0.650889 1 N py 22 -0.650889 2 N py + 5 0.431454 1 N py 19 -0.431454 2 N py + Vector 10 Occ=0.000000D+00 E= 5.832052D-01 Symmetry=b1u - MO Center= 1.1D-19, 3.4D-36, -2.4D-15, r^2= 3.1D+00 + MO Center= -1.1D-20, 2.4D-20, -3.5D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.557411 1 N s 17 -3.557411 2 N s 9 2.479790 1 N pz 23 2.479790 2 N pz 2 0.172989 1 N s 16 -0.172989 2 N s - + Vector 11 Occ=0.000000D+00 E= 8.321925D-01 Symmetry=ag - MO Center= 1.8D-17, -1.3D-19, -7.6D-16, r^2= 2.2D+00 + MO Center= 2.1D-18, 4.9D-18, -6.9D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.924333 1 N pz 23 -0.924333 2 N pz - 20 0.475272 2 N pz 6 -0.475272 1 N pz + 6 -0.475272 1 N pz 20 0.475272 2 N pz 2 -0.288837 1 N s 16 -0.288837 2 N s 1 -0.151643 1 N s 15 -0.151643 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.809462D-01 Symmetry=b2u - MO Center= -2.1D-34, 7.2D-18, 6.9D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.652255 1 N py 19 0.652255 2 N py - 8 -0.620980 1 N py 22 -0.620980 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.809462D-01 Symmetry=b3u - MO Center= -8.1D-18, -4.7D-35, -4.8D-17, r^2= 1.8D+00 + + Vector 12 Occ=0.000000D+00 E= 8.809462D-01 Symmetry=b3u + MO Center= -5.8D-21, 1.1D-31, 3.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.652255 1 N px 18 0.652255 2 N px 7 -0.620980 1 N px 21 -0.620980 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.809462D-01 Symmetry=b2u + MO Center= -9.2D-32, 2.7D-18, -4.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.652255 1 N py 19 0.652255 2 N py + 8 -0.620980 1 N py 22 -0.620980 2 N py + Vector 14 Occ=0.000000D+00 E= 9.886735D-01 Symmetry=ag - MO Center= 3.2D-18, -4.2D-18, 9.2D-17, r^2= 1.8D+00 + MO Center= -6.5D-19, -3.8D-18, -2.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.042437 1 N s 16 1.042437 2 N s 3 -0.937781 1 N s 17 -0.937781 2 N s 1 0.428711 1 N s 15 0.428711 2 N s 6 -0.256777 1 N pz 20 0.256777 2 N pz - 23 -0.177270 2 N pz 9 0.177270 1 N pz - - Vector 15 Occ=0.000000D+00 E= 1.044010D+00 Symmetry=b3g - MO Center= -5.1D-39, 1.5D-21, -8.6D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.137284 1 N py 22 -1.137284 2 N py - 19 0.730100 2 N py 5 -0.730100 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.044010D+00 Symmetry=b2g - MO Center= 3.9D-21, 6.6D-42, 1.2D-16, r^2= 2.0D+00 + 9 0.177270 1 N pz 23 -0.177270 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.044010D+00 Symmetry=b2g + MO Center= 9.2D-21, 1.9D-34, 2.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.137284 1 N px 21 -1.137284 2 N px - 18 0.730100 2 N px 4 -0.730100 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.096379D+00 Symmetry=b1u - MO Center= -8.4D-18, 9.9D-18, 1.7D-15, r^2= 1.2D+00 + 4 -0.730100 1 N px 18 0.730100 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.044010D+00 Symmetry=b3g + MO Center= -1.6D-43, -5.3D-23, 3.5D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.765710 2 N pz 6 0.765710 1 N pz - 23 -0.430836 2 N pz 9 -0.430836 1 N pz - 26 0.221178 2 N d 0 12 -0.221178 1 N d 0 + 8 1.137284 1 N py 22 -1.137284 2 N py + 5 -0.730100 1 N py 19 0.730100 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.096379D+00 Symmetry=b1u + MO Center= 4.4D-18, -2.7D-17, 2.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.765710 1 N pz 20 0.765710 2 N pz + 9 -0.430836 1 N pz 23 -0.430836 2 N pz + 12 -0.221178 1 N d 0 26 0.221178 2 N d 0 3 0.200158 1 N s 17 -0.200158 2 N s 2 -0.170344 1 N s 16 0.170344 2 N s - + center of mass -------------- @@ -3006,10 +3058,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.918162076864 0.000000000000 0.000000000000 - 0.000000000000 31.918162076864 0.000000000000 + 31.918162078211 0.000000000000 0.000000000000 + 0.000000000000 31.918162078211 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -3017,32 +3069,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.09 1.09 0.06 2 N 7 7.00 2.00 0.86 0.89 2.09 1.09 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - + 1 0 0 1 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.621521 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.621521 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.688628 0.000000 15.955582 + - - Parallel integral file used 8 records with 0 large values + Parallel integral file used 2 records with 0 large values NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- - - + + Basis functions = 28 Molecular orbitals = 28 Frozen core = 2 @@ -3059,41 +3111,53 @@ File balance: exchanges= 0 moved= 0 time= 0.0 GA uses MA = F GA memory limited = T Available: - local mem= 2.10D+08 - global mem= 2.10D+08 - local disk= 1.17D+10 - 1 passes of 5: 320505 2877 6628. - - Semi-direct pass number 1 of 1 for RHF alpha+beta at 7.8s -Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s - Done moints_semi at 7.8s - Done maket at 7.9s - Done multipass loop at 7.9s + local mem= 2.62D+07 + global mem= 2.62D+07 + local disk= 6.31D+08 + 1 passes of 5: 339849 3477 23193. + + Semi-direct pass number 1 of 1 for RHF alpha+beta at 6.1s +Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s + Done moints_semi at 6.3s + Done maket at 6.3s + Done multipass loop at 6.3s ------------------------------------------- - SCF energy -108.946712341562 - Correlation energy -0.316239024466 - Singlet pairs -0.189005872349 - Triplet pairs -0.127233152117 - Total MP2 energy -109.262951366028 + SCF energy -108.946712341409 + Correlation energy -0.316239024474 + Singlet pairs -0.189005872355 + Triplet pairs -0.127233152119 + Total MP2 energy -109.262951365883 ------------------------------------------- + + + --------------------------------------------------- + Spin Component Scaled (SCS) MP2 + Same spin pairs -0.084822101413 + Same spin scaling factor 0.333333333333 + Opposite spin pairs -0.231416923062 + Opposite spin scaling fact. 1.200000000000 + SCS-MP2 correlation energy -0.305974341478 + Total SCS-MP2 energy -109.252686682887 + --------------------------------------------------- + ----------------------- Performance information ----------------------- - Timer overhead = 3.80D-06 seconds/call + Timer overhead = 1.00D-07 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 6.30E-2 7.17E-2 7.70E-2 7.92E-2 7.92E-2 7.92E-2 7.92E-2 0.0 0.0 0.0 -mp2: make 1 1 1 2.00E-3 4.87E-3 9.00E-3 1.03E-2 1.03E-2 1.03E-2 1.03E-2 0.0 0.0 0.0 -mp2: tota 1 1 1 0.15 0.16 0.18 0.22 0.22 0.22 0.22 0.0 0.0 0.0 +mp2: moin 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +mp2: make 1 1 1 1.50E-2 1.50E-2 1.50E-2 1.77E-2 1.77E-2 1.77E-2 1.77E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 0.20 0.20 0.20 0.22 0.22 0.22 0.22 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 1.14D-05s + with a timing overhead of 3.00D-07s Line search: step= 1.00 grad=-3.1D-07 hess= 1.5D-07 energy= -109.262951 mode=accept @@ -3102,48 +3166,48 @@ mp2: tota 1 1 1 0.15 0.16 0.18 0.22 0.22 0.22 0 -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 n 7.0000 0.00000000 0.00000000 -0.56492849 2 n 7.0000 0.00000000 0.00000000 0.56492849 - + Atomic Mass ----------- - + n 14.003070 + - - Effective nuclear repulsion energy (a.u.) 22.9495288650 + Effective nuclear repulsion energy (a.u.) 22.9495288645 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -3168,7 +3232,7 @@ mp2: tota 1 1 1 0.15 0.16 0.18 0.22 0.22 0.22 0 Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -3177,16 +3241,16 @@ mp2: tota 1 1 1 0.15 0.16 0.18 0.22 0.22 0.22 0 b2u 3 b3g 3 b3u 3 - + The SCF is already converged - Total SCF energy = -108.946712341562 + Total SCF energy = -108.946712341409 NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- - - + + Basis functions = 28 Molecular orbitals = 28 Frozen core = 2 @@ -3203,34 +3267,46 @@ mp2: tota 1 1 1 0.15 0.16 0.18 0.22 0.22 0.22 0 GA uses MA = F GA memory limited = T Available: - local mem= 2.10D+08 - global mem= 2.10D+08 - local disk= 1.17D+10 - 1 passes of 5: 1821024 3277 9841. - - Semi-direct pass number 1 of 1 for RHF alpha+beta at 8.1s -Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s - Done moints_semi at 8.2s - Done maket at 8.2s - Done pijab at 8.2s - Done wijab at 8.2s - Done lai at 8.2s - Done nonsep at 8.4s - Done multipass loop at 8.4s + local mem= 2.62D+07 + global mem= 2.62D+07 + local disk= 6.31D+08 + 1 passes of 5: 1920029 5793 34974. + + Semi-direct pass number 1 of 1 for RHF alpha+beta at 6.4s +Node 0 wrote 0.2 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s + Done moints_semi at 6.5s + Done maket at 6.5s + Done pijab at 6.5s + Done wijab at 6.6s + Done lai at 6.6s + Done nonsep at 6.8s + Done multipass loop at 6.8s ------------------------------------------- - SCF energy -108.946712341562 - Correlation energy -0.316239024466 - Singlet pairs -0.189005872349 - Triplet pairs -0.127233152117 - Total MP2 energy -109.262951366028 + SCF energy -108.946712341409 + Correlation energy -0.316239024474 + Singlet pairs -0.189005872355 + Triplet pairs -0.127233152119 + Total MP2 energy -109.262951365883 ------------------------------------------- + + + --------------------------------------------------- + Spin Component Scaled (SCS) MP2 + Same spin pairs -0.084822101413 + Same spin scaling factor 0.333333333333 + Opposite spin pairs -0.231416923062 + Opposite spin scaling fact. 1.200000000000 + SCS-MP2 correlation energy -0.305974341478 + Total SCS-MP2 energy -109.252686682887 + --------------------------------------------------- + NWChem CPHF Module ------------------ - - + + scftype = RHF nclosed = 7 nopen = 0 @@ -3244,14 +3320,15 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169376 + Max. records in memory = 2 Max. records in file = 9144 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 + SCF residual: 7.683053135782246E-010 - ----- linear solve (tol: 1.0E-06 prod-acc: 1.1E-11) ----- + ----- linear solve (tol: 1.0E-06 prod-acc: 1.1E-13) ----- iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- @@ -3266,7 +3343,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CPHF converged to 2.5D-07 in 7 iters - Parallel integral file used 8 records with 0 large values + Parallel integral file used 2 records with 0 large values Dipole Moments (a.u.) -------------- @@ -3275,7 +3352,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 X 0.000000 0.000000 0.000000 Y 0.000000 0.000000 0.000000 Z 0.000000 0.000000 0.000000 - + MP2 RHF natural orbital occupation numbers @@ -3309,9 +3386,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.0005 27 0.0005 28 0.0001 - + MP2 natural orbitals output to ./n2.mp2nos - + Using symmetry @@ -3321,43 +3398,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 n 0.000000 0.000000 -1.067560 0.000000 0.000000 0.000027 2 n 0.000000 0.000000 1.067560 0.000000 0.000000 -0.000027 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.06 | + | CPU | 0.00 | 0.15 | ---------------------------------------- - | WALL | 0.01 | 0.06 | + | WALL | 0.00 | 0.15 | ---------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 4.30D-06 seconds/call + Timer overhead = 0.00D+00 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 6.80E-2 7.41E-2 8.00E-2 8.23E-2 8.23E-2 8.23E-2 8.23E-2 0.0 0.0 0.0 -mp2: make 1 1 1 0.0 4.62E-3 7.00E-3 1.01E-2 1.02E-2 1.02E-2 1.02E-2 0.0 0.0 0.0 -mp2: pija 1 1 1 0.0 3.75E-4 1.00E-3 4.68E-4 4.79E-4 5.17E-4 5.17E-4 0.0 0.0 0.0 -mp2: wija 1 1 1 0.0 5.00E-4 1.00E-3 5.21E-4 5.39E-4 5.47E-4 5.47E-4 0.0 0.0 0.0 -mp2: lai 1 1 1 9.99E-4 1.25E-3 2.00E-3 1.36E-3 1.40E-3 1.50E-3 1.50E-3 0.0 0.0 0.0 -mp2: back 1 1 1 0.0 1.62E-3 3.00E-3 3.48E-3 3.48E-3 3.48E-3 3.48E-3 0.0 0.0 0.0 -mp2: nons 1 1 1 7.20E-2 0.10 0.13 7.14E-2 0.10 0.14 0.14 0.0 0.0 0.0 -mp2: laif 1 1 1 4.40E-2 4.89E-2 5.50E-2 5.67E-2 5.68E-2 5.68E-2 5.68E-2 0.0 0.0 0.0 -mp2: cphf 1 1 1 0.12 0.13 0.14 0.20 0.20 0.20 0.20 0.0 0.0 0.0 -mp2: wijf 1 1 1 4.30E-2 4.89E-2 5.50E-2 5.59E-2 5.59E-2 5.59E-2 5.59E-2 0.0 0.0 0.0 -mp2: sep 1 1 1 7.80E-2 9.22E-2 1.00E-1 0.10 0.10 0.10 0.10 0.0 0.0 0.0 -mp2: tota 1 1 1 0.66 0.70 0.75 0.91 0.91 0.91 0.91 0.0 0.0 0.0 +mp2: moin 1 1 1 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +mp2: make 1 1 1 1.40E-2 1.50E-2 1.60E-2 1.80E-2 1.81E-2 1.81E-2 1.81E-2 0.0 0.0 0.0 +mp2: pija 1 1 1 0.0 0.0 0.0 3.52E-4 4.16E-4 4.80E-4 4.80E-4 0.0 0.0 0.0 +mp2: wija 1 1 1 9.99E-4 1.00E-3 1.00E-3 5.02E-4 5.11E-4 5.20E-4 5.20E-4 0.0 0.0 0.0 +mp2: lai 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.88E-3 1.95E-3 2.03E-3 2.03E-3 0.0 0.0 0.0 +mp2: back 1 1 1 2.00E-2 2.05E-2 2.10E-2 2.15E-2 2.15E-2 2.15E-2 2.15E-2 0.0 0.0 0.0 +mp2: nons 1 1 1 0.19 0.20 0.21 0.19 0.20 0.21 0.21 0.0 0.0 0.0 +mp2: laif 1 1 1 7.00E-2 7.20E-2 7.40E-2 7.39E-2 7.40E-2 7.40E-2 7.40E-2 0.0 0.0 0.0 +mp2: cphf 1 1 1 0.11 0.11 0.12 0.14 0.14 0.14 0.14 0.0 0.0 0.0 +mp2: wijf 1 1 1 6.70E-2 7.00E-2 7.30E-2 7.30E-2 7.30E-2 7.30E-2 7.30E-2 0.0 0.0 0.0 +mp2: sep 1 1 1 0.15 0.16 0.16 0.16 0.16 0.16 0.16 0.0 0.0 0.0 +mp2: tota 1 1 1 0.89 0.90 0.91 0.96 0.96 0.96 0.96 0.0 0.0 0.0 The average no. of pstat calls per process was 1.20D+01 - with a timing overhead of 5.16D-05s + with a timing overhead of 0.00D+00s Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -109.26295137 -1.6D-07 0.00003 0.00003 0.00014 0.00024 9.0 +@ 3 -109.26295137 -1.6D-07 0.00003 0.00003 0.00014 0.00024 7.3 ok ok ok ok @@ -3366,11 +3443,11 @@ mp2: tota 1 1 1 0.66 0.70 0.75 0.91 0.91 0.91 0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.12986 -0.00003 - + ---------------------- Optimization converged @@ -3379,7 +3456,7 @@ mp2: tota 1 1 1 0.66 0.70 0.75 0.91 0.91 0.91 0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -109.26295137 -1.6D-07 0.00003 0.00003 0.00014 0.00024 9.0 +@ 3 -109.26295137 -1.6D-07 0.00003 0.00003 0.00014 0.00024 7.3 ok ok ok ok @@ -3388,64 +3465,64 @@ mp2: tota 1 1 1 0.66 0.70 0.75 0.91 0.91 0.91 0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.12986 -0.00003 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 n 7.0000 0.00000000 0.00000000 -0.56492849 2 n 7.0000 0.00000000 0.00000000 0.56492849 - + Atomic Mass ----------- - + n 14.003070 + - - Effective nuclear repulsion energy (a.u.) 22.9495288650 + Effective nuclear repulsion energy (a.u.) 22.9495288645 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + 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 1.12986 0.12986 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -3459,19 +3536,19 @@ mp2: tota 1 1 1 0.66 0.70 0.75 0.91 0.91 0.91 0 - Task times cpu: 4.9s wall: 7.2s - - + Task times cpu: 6.5s wall: 7.2s + + NWChem Input Module ------------------- - - - - + + + + NWChem Geometry Optimization ---------------------------- - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -3495,66 +3572,66 @@ mp2: tota 1 1 1 0.66 0.70 0.75 0.91 0.91 0.91 0 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 angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 n 7.0000 0.00000000 0.00000000 -0.56492849 2 n 7.0000 0.00000000 0.00000000 0.56492849 - + Atomic Mass ----------- - + n 14.003070 + - - Effective nuclear repulsion energy (a.u.) 22.9495288650 + Effective nuclear repulsion energy (a.u.) 22.9495288645 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + NWChem Numerical Gradients Module --------------------------------- - - + + No. of totally-symmetric internal modes = 1 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -3579,7 +3656,7 @@ mp2: tota 1 1 1 0.66 0.70 0.75 0.91 0.91 0.91 0 Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -3588,14 +3665,14 @@ mp2: tota 1 1 1 0.66 0.70 0.75 0.91 0.91 0.91 0 b2u 3 b3g 3 b3u 3 - + The SCF is already converged - Total SCF energy = -108.946712341562 - - + Total SCF energy = -108.946712341409 + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -3608,18 +3685,18 @@ mp2: tota 1 1 1 0.66 0.70 0.75 0.91 0.91 0.91 0 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.946712341561800 - MP2 Corr. energy: -0.316239024466274 - Total MP2 energy: -109.262951366028100 + Reference energy: -108.946712341408869 + MP2 Corr. energy: -0.316239024474090 + Total MP2 energy: -109.262951365882955 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -3641,8 +3718,8 @@ mp2: tota 1 1 1 0.66 0.70 0.75 0.91 0.91 0.91 0 convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712590 - IO offset 20.00000000000000 + memory 26211692 + IO offset 20.0000000000000 IO error message >End of File file_read_ga: failing writing to ./n2.t2 Failed reading restart vector from ./n2.t2 @@ -3654,59 +3731,122 @@ mp2: tota 1 1 1 0.66 0.70 0.75 0.91 0.91 0.91 0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3012052086 -3.012D-01 5.999D-02 0.11 0.00 0.10 - 2 -0.3154009233 -1.420D-02 3.798D-02 0.03 0.00 0.02 - 3 -0.3148406277 5.603D-04 7.626D-03 0.03 0.00 0.02 - 4 -0.3164984713 -1.658D-03 2.176D-03 0.03 0.00 0.02 - 5 -0.3165559246 -5.745D-05 3.315D-04 0.03 0.00 0.02 - 6 -0.3165640606 -8.136D-06 6.544D-05 0.03 0.00 0.02 - 7 -0.3165642973 -2.367D-07 1.218D-05 0.03 0.00 0.02 - 8 -0.3165647793 -4.820D-07 2.070D-06 0.03 0.00 0.02 - 9 -0.3165648601 -8.087D-08 6.797D-07 0.03 0.00 0.02 - 10 -0.3165648198 4.033D-08 1.461D-07 0.03 0.00 0.02 - 11 -0.3165648334 -1.358D-08 3.420D-08 0.03 0.00 0.02 - 12 -0.3165648315 1.856D-09 1.433D-08 0.03 0.00 0.02 - 13 -0.3165648323 -8.054D-10 2.999D-09 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3012052086 -3.012D-01 3.707D-02 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3154009233 -1.420D-02 3.933D-02 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3148516230 5.493D-04 4.066D-03 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3164636398 -1.612D-03 1.096D-03 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3165458226 -8.218D-05 2.603D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3165630258 -1.720D-05 6.716D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3165639246 -8.988D-07 1.533D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3165647831 -8.585D-07 1.027D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3165648327 -4.964D-08 8.459D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3165648222 1.051D-08 1.594D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 11 -0.3165648324 -1.018D-08 6.553D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 12 -0.3165648318 6.213D-10 1.251D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 13 -0.3165648324 -6.671D-10 1.658D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.946712341561800 - CCSD corr. energy: -0.316564832334120 - Total CCSD energy: -109.263277173895900 + Reference energy: -108.946712341408869 + CCSD corr. energy: -0.316564832424089 + Total CCSD energy: -109.263277173832961 + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067756722311770 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.248808110112319 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.392551396054945 + Total SCS-CCSD energy: -109.339263737463824 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 13 0.03 0.03 0.03 0.03 0.00 - t2pm 13 0.01 0.01 0.01 0.01 0.00 - sxy 13 0.09 0.02 0.08 0.12 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 130 0.09 0.08 0.10 0.13 0.00 - idx2 130 0.06 0.05 0.06 0.07 0.00 - idx34 13 0.00 0.00 0.00 0.00 0.00 - ht2pm 13 0.02 0.02 0.02 0.02 0.00 - itm 13 0.14 0.14 0.14 0.14 0.00 - pdiis 13 0.00 0.00 0.00 0.00 0.00 - r_read 120 0.01 0.00 0.01 0.01 0.00 - Total 0.56 0.56 0.56 0.56 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.03 0.03 0.03 0.03 0.00 + pampt 13 0.07 0.07 0.07 0.07 0.00 + t2pm 13 0.12 0.12 0.12 0.12 0.00 + sxy 13 0.03 0.02 0.02 0.03 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 507 0.10 0.09 0.09 0.10 0.00 + idx2 507 0.14 0.14 0.14 0.15 0.00 + idx34 13 0.01 0.01 0.01 0.01 0.00 + ht2pm 13 0.07 0.07 0.07 0.07 0.00 + itm 13 0.24 0.24 0.24 0.24 0.00 + pdiis 13 0.01 0.01 0.01 0.01 0.00 + r_read 468 0.00 0.00 0.00 0.00 0.00 + Total 0.96 0.96 0.96 0.96 0.00 Reference energy -109.26327717 Saving state for ccsd with suffix numg ./n2.movecs ./n2.t2 - + Finite difference step 1.00000D-02 Use five point formula F NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -3731,7 +3871,7 @@ mp2: tota 1 1 1 0.66 0.70 0.75 0.91 0.91 0.91 0 Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -3740,33 +3880,33 @@ mp2: tota 1 1 1 0.66 0.70 0.75 0.91 0.91 0.91 0 b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 9.7s + Forming initial guess at 8.4s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 9.7s + Starting SCF solution at 8.5s @@ -3784,7 +3924,7 @@ mp2: tota 1 1 1 0.66 0.70 0.75 0.91 0.91 0.91 0 Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 9140 No. of bits per label = 8 No. of bits per value = 64 @@ -3793,456 +3933,46 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9489016776 2.41D-02 1.14D-02 7.1 - 2 -108.9489448187 4.72D-04 1.99D-04 7.2 - 3 -108.9489448317 3.12D-08 1.74D-08 7.2 - 4 -108.9489448317 4.37D-10 2.28D-10 7.2 - movecs_lock 7 5 - movecs_lock 5 7 + 1 -108.9441577910 2.38D-02 1.13D-02 7.7 + 2 -108.9442003680 4.76D-04 2.07D-04 7.7 + 3 -108.9442003803 1.98D-07 8.33D-08 7.7 + 4 -108.9442003803 8.22D-10 3.80D-10 7.7 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 22 21 + movecs_lock 21 22 + movecs_lock 24 23 + movecs_lock 23 24 Final RHF results ------------------ - Total SCF energy = -108.948944831662 - One-electron energy = -193.222168353509 - Two-electron energy = 61.170673099085 - Nuclear repulsion energy = 23.102550422762 - - Time for solution = 0.2s + Total SCF energy = -108.944200380306 + One-electron energy = -192.624568807261 + Two-electron energy = 60.881847357941 + Nuclear repulsion energy = 22.798521069014 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - Final eigenvalues - ----------------- - - 1 - 1 -15.6942 - 2 -15.6912 - 3 -1.4531 - 4 -0.7820 - 5 -0.5979 - 6 -0.5979 - 7 -0.6240 - 8 0.1627 - 9 0.1627 - 10 0.5861 - 11 0.8293 - 12 0.8790 - 13 0.8790 - 14 0.9895 - 15 1.0456 - 16 1.0456 - 17 1.1073 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.569125D+01 Symmetry=b1u - MO Center= -6.5D-21, -4.9D-21, -1.7D-16, r^2= 3.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.708257 1 N s 15 -0.708257 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.453101D+00 Symmetry=ag - MO Center= 5.9D-18, 2.1D-19, 1.3D-17, r^2= 4.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.334502 2 N s 2 0.334502 1 N s - 6 0.211932 1 N pz 20 -0.211932 2 N pz - 3 0.200431 1 N s 17 0.200431 2 N s - - Vector 4 Occ=2.000000D+00 E=-7.820485D-01 Symmetry=b1u - MO Center= -1.5D-20, -7.0D-21, -3.0D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.422736 1 N s 17 -0.422736 2 N s - 2 0.331220 1 N s 16 -0.331220 2 N s - 20 -0.211061 2 N pz 6 -0.211061 1 N pz - - Vector 5 Occ=2.000000D+00 E=-5.978928D-01 Symmetry=b2u - MO Center= -4.9D-36, 2.5D-19, 1.7D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.424580 1 N py 19 0.424580 2 N py - 8 0.262339 1 N py 22 0.262339 2 N py - - Vector 6 Occ=2.000000D+00 E=-5.978928D-01 Symmetry=b3u - MO Center= -2.0D-17, -1.2D-33, -1.6D-17, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.424580 1 N px 18 0.424580 2 N px - 7 0.262339 1 N px 21 0.262339 2 N px - - Vector 7 Occ=2.000000D+00 E=-6.240214D-01 Symmetry=ag - MO Center= 9.9D-19, -1.2D-19, -9.2D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.454849 1 N pz 20 -0.454849 2 N pz - 3 -0.325251 1 N s 17 -0.325251 2 N s - 9 0.216221 1 N pz 23 -0.216221 2 N pz - - Vector 8 Occ=0.000000D+00 E= 1.627468D-01 Symmetry=b2g - MO Center= -4.9D-18, 2.9D-33, -3.9D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.656828 1 N px 21 -0.656828 2 N px - 18 -0.430638 2 N px 4 0.430638 1 N px - - Vector 9 Occ=0.000000D+00 E= 1.627468D-01 Symmetry=b3g - MO Center= 9.3D-41, 8.5D-21, 1.4D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.656828 1 N py 22 -0.656828 2 N py - 19 -0.430638 2 N py 5 0.430638 1 N py - - Vector 10 Occ=0.000000D+00 E= 5.860907D-01 Symmetry=b1u - MO Center= -9.5D-20, 3.0D-36, 1.1D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.645072 1 N s 17 -3.645072 2 N s - 9 2.515966 1 N pz 23 2.515966 2 N pz - 2 0.171918 1 N s 16 -0.171918 2 N s - - Vector 11 Occ=0.000000D+00 E= 8.293494D-01 Symmetry=ag - MO Center= 1.8D-17, -1.3D-19, 2.4D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.929155 1 N pz 23 -0.929155 2 N pz - 6 -0.471666 1 N pz 20 0.471666 2 N pz - 16 -0.292268 2 N s 2 -0.292268 1 N s - 1 -0.153254 1 N s 15 -0.153254 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.789904D-01 Symmetry=b2u - MO Center= -2.3D-34, 7.2D-18, -1.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.649979 1 N py 19 0.649979 2 N py - 8 -0.620728 1 N py 22 -0.620728 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.789904D-01 Symmetry=b3u - MO Center= -8.1D-18, -1.2D-35, 1.0D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.649979 1 N px 18 0.649979 2 N px - 21 -0.620728 2 N px 7 -0.620728 1 N px - - Vector 14 Occ=0.000000D+00 E= 9.894563D-01 Symmetry=ag - MO Center= 3.1D-18, -4.2D-18, -1.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.041412 1 N s 16 1.041412 2 N s - 17 -0.936803 2 N s 3 -0.936803 1 N s - 1 0.428282 1 N s 15 0.428282 2 N s - 6 -0.259854 1 N pz 20 0.259854 2 N pz - 9 0.178633 1 N pz 23 -0.178633 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.045580D+00 Symmetry=b3g - MO Center= 1.8D-37, -1.9D-20, 1.5D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.141857 1 N py 22 -1.141857 2 N py - 19 0.730710 2 N py 5 -0.730710 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.045580D+00 Symmetry=b2g - MO Center= 1.4D-20, -1.0D-36, -2.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.141857 1 N px 21 -1.141857 2 N px - 18 0.730710 2 N px 4 -0.730710 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.107259D+00 Symmetry=b1u - MO Center= -8.4D-18, 1.0D-17, 1.3D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.763830 2 N pz 6 0.763830 1 N pz - 23 -0.376802 2 N pz 9 -0.376802 1 N pz - 3 0.295880 1 N s 17 -0.295880 2 N s - 26 0.223493 2 N d 0 12 -0.223493 1 N d 0 - 2 -0.181958 1 N s 16 0.181958 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 31.496737475499 0.000000000000 0.000000000000 - 0.000000000000 31.496737475499 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 - 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.602736 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -7.602736 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.684027 0.000000 15.744916 - - - Parallel integral file used 8 records with 0 large values - - - - Four-Index Transformation - ------------------------- - Number of basis functions: 28 - Number of shells: 12 - Number of occupied orbitals: 7 - Number of occ. correlated orbitals: 5 - Block length: 16 - Superscript MO index range: 3 - 7 - Subscript MO index range: 3 - 28 - MO coefficients read from: ./n2.movecs - Number of operator matrices in core: 30 - Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 - ------------------------------------------ - MP2 Energy (coupled cluster initial guess) - ------------------------------------------ - Reference energy: -108.948944831662200 - MP2 Corr. energy: -0.313878449232863 - Total MP2 energy: -109.262823280895000 - - - **************************************************************************** - the segmented parallel ccsd program: 8 nodes - **************************************************************************** - - - - - level of theory ccsd - number of core 2 - number of occupied 5 - number of virtual 21 - number of deleted 0 - total functions 28 - number of shells 12 - basis label 566 - - - - ***** ccsd parameters ***** - iprt = 0 - convi = 0.100E-07 - maxit = 20 - mxvec = 5 - memory 209712590 - Restarting from old vector in ./n2.t2 - - -------------------------------------------------------------------------- - iter correlation delta rms T2 Non-T2 Main - energy energy error ampl ampl Block - time time time -------------------------------------------------------------------------- - 1 -0.3279015528 -3.279D-01 9.024D-02 0.11 0.00 0.10 - 2 -0.3058354072 2.207D-02 7.875D-02 0.03 0.00 0.02 - 3 -0.3136545966 -7.819D-03 1.760D-02 0.03 0.00 0.02 - 4 -0.3142831970 -6.286D-04 5.198D-03 0.03 0.00 0.02 - 5 -0.3148067606 -5.236D-04 1.535D-03 0.03 0.00 0.02 - 6 -0.3148577450 -5.098D-05 2.347D-04 0.03 0.00 0.02 - 7 -0.3148470413 1.070D-05 6.120D-05 0.03 0.00 0.02 - 8 -0.3148516981 -4.657D-06 4.834D-06 0.03 0.00 0.02 - 9 -0.3148515697 1.284D-07 4.507D-06 0.03 0.00 0.02 - 10 -0.3148524397 -8.700D-07 1.023D-06 0.03 0.00 0.02 - 11 -0.3148524284 1.127D-08 4.280D-07 0.03 0.00 0.02 - 12 -0.3148524852 -5.672D-08 2.185D-07 0.03 0.00 0.02 - 13 -0.3148524870 -1.807D-09 2.652D-08 0.03 0.00 0.02 - 14 -0.3148524888 -1.862D-09 1.463D-08 0.03 0.00 0.02 - 15 -0.3148524890 -1.622D-10 1.941D-09 0.03 0.00 0.02 - *************converged************* -------------------------------------------------------------------------- - - ----------- - CCSD Energy - ----------- - Reference energy: -108.948944831662200 - CCSD corr. energy: -0.314852488982019 - Total CCSD energy: -109.263797320644200 - - routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 15 0.03 0.03 0.03 0.03 0.00 - t2pm 15 0.01 0.01 0.01 0.01 0.00 - sxy 15 0.11 0.02 0.09 0.12 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 150 0.10 0.09 0.11 0.15 0.00 - idx2 150 0.06 0.06 0.07 0.07 0.00 - idx34 15 0.00 0.00 0.00 0.00 0.00 - ht2pm 15 0.02 0.02 0.02 0.02 0.00 - itm 15 0.15 0.15 0.15 0.15 0.00 - pdiis 15 0.00 0.00 0.00 0.00 0.00 - r_read 140 0.01 0.00 0.01 0.01 0.00 - Total 0.61 0.61 0.61 0.61 0.00 - step 1 energy -109.26379732 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 28 - atoms = 2 - closed shells = 7 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./n2.movecs - output vectors = ./n2.movecs - use symmetry = T - symmetry adapt = T - lock orbitals = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - n cc-pvdz 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - - Forming initial guess at 10.7s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 10.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-08 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./n2.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -108.9441577911 2.38D-02 1.13D-02 7.9 - 2 -108.9442003682 4.76D-04 2.07D-04 7.9 - 3 -108.9442003805 1.98D-07 8.33D-08 7.9 - 4 -108.9442003805 8.22D-10 3.80D-10 8.0 - movecs_lock 7 5 - movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 - movecs_lock 13 12 - movecs_lock 12 13 - - - Final RHF results - ------------------ - - Total SCF energy = -108.944200380476 - One-electron energy = -192.624568808382 - Two-electron energy = 60.881847358414 - Nuclear repulsion energy = 22.798521069492 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -4264,131 +3994,131 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0425 16 1.0425 17 1.0857 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.569614D+01 Symmetry=b1u - MO Center= -5.3D-23, 3.6D-24, 3.9D-17, r^2= 3.4D-01 + MO Center= 2.4D-23, -3.5D-23, 1.8D-17, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.708183 1 N s 15 -0.708183 2 N s - + Vector 3 Occ=2.000000D+00 E=-1.442265D+00 Symmetry=ag - MO Center= 2.2D-34, -8.5D-34, -3.4D-17, r^2= 4.7D-01 + MO Center= 7.3D-21, 1.7D-20, -2.0D-17, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334708 1 N s 16 0.334708 2 N s - 20 -0.208324 2 N pz 6 0.208324 1 N pz - 17 0.204356 2 N s 3 0.204356 1 N s - + 6 0.208324 1 N pz 20 -0.208324 2 N pz + 3 0.204356 1 N s 17 0.204356 2 N s + Vector 4 Occ=2.000000D+00 E=-7.867950D-01 Symmetry=b1u - MO Center= 8.8D-38, 6.3D-39, -2.7D-17, r^2= 1.3D+00 + MO Center= -9.6D-21, 3.4D-20, 4.1D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.423201 1 N s 17 -0.423201 2 N s - 16 -0.333458 2 N s 2 0.333458 1 N s + 2 0.333458 1 N s 16 -0.333458 2 N s 6 -0.208048 1 N pz 20 -0.208048 2 N pz - - Vector 5 Occ=2.000000D+00 E=-5.918852D-01 Symmetry=b2u - MO Center= -2.8D-35, 1.4D-19, 3.1D-17, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.423514 1 N py 19 0.423514 2 N py - 8 0.265528 1 N py 22 0.265528 2 N py - - Vector 6 Occ=2.000000D+00 E=-5.918852D-01 Symmetry=b3u - MO Center= -1.9D-17, -1.1D-33, 1.0D-17, r^2= 9.4D-01 + + Vector 5 Occ=2.000000D+00 E=-5.918852D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.5D-30, 3.3D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.423514 1 N px 18 0.423514 2 N px 7 0.265528 1 N px 21 0.265528 2 N px - + + Vector 6 Occ=2.000000D+00 E=-5.918852D-01 Symmetry=b2u + MO Center= -5.0D-31, -3.7D-18, 1.6D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.423514 1 N py 19 0.423514 2 N py + 8 0.265528 1 N py 22 0.265528 2 N py + Vector 7 Occ=2.000000D+00 E=-6.226110D-01 Symmetry=ag - MO Center= -2.3D-33, 3.4D-35, -5.2D-17, r^2= 1.3D+00 + MO Center= -1.7D-20, -4.0D-20, -1.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.455198 1 N pz 20 -0.455198 2 N pz - 17 -0.321827 2 N s 3 -0.321827 1 N s + 3 -0.321827 1 N s 17 -0.321827 2 N s 9 0.218022 1 N pz 23 -0.218022 2 N pz - + Vector 8 Occ=0.000000D+00 E= 1.551213D-01 Symmetry=b2g - MO Center= -5.6D-18, 2.9D-33, -1.3D-17, r^2= 1.4D+00 + MO Center= 4.1D-19, -3.3D-33, 2.0D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.645087 1 N px 21 -0.645087 2 N px - 18 -0.432244 2 N px 4 0.432244 1 N px - + 4 0.432244 1 N px 18 -0.432244 2 N px + Vector 9 Occ=0.000000D+00 E= 1.551213D-01 Symmetry=b3g - MO Center= 1.6D-37, -2.0D-21, 2.4D-17, r^2= 1.4D+00 + MO Center= 8.5D-34, -1.6D-18, -3.0D-18, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.645087 2 N py 8 -0.645087 1 N py - 5 -0.432244 1 N py 19 0.432244 2 N py - + 8 0.645087 1 N py 22 -0.645087 2 N py + 5 0.432244 1 N py 19 -0.432244 2 N py + Vector 10 Occ=0.000000D+00 E= 5.801742D-01 Symmetry=b1u - MO Center= 3.1D-19, 1.6D-25, -1.9D-15, r^2= 3.1D+00 + MO Center= -3.1D-20, 6.9D-20, -3.8D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.470906 1 N s 17 -3.470906 2 N s 9 2.443348 1 N pz 23 2.443348 2 N pz - 16 -0.174097 2 N s 2 0.174097 1 N s - + 2 0.174097 1 N s 16 -0.174097 2 N s + Vector 11 Occ=0.000000D+00 E= 8.350504D-01 Symmetry=ag - MO Center= 1.8D-17, -1.2D-19, 4.1D-16, r^2= 2.2D+00 + MO Center= 2.1D-18, 4.9D-18, -3.1D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.919648 2 N pz 9 0.919648 1 N pz - 20 0.478931 2 N pz 6 -0.478931 1 N pz + 9 0.919648 1 N pz 23 -0.919648 2 N pz + 6 -0.478931 1 N pz 20 0.478931 2 N pz 2 -0.285118 1 N s 16 -0.285118 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.828559D-01 Symmetry=b2u - MO Center= -1.9D-34, 6.7D-18, -8.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.654503 1 N py 19 0.654503 2 N py - 8 -0.621232 1 N py 22 -0.621232 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.828559D-01 Symmetry=b3u - MO Center= -3.7D-18, -8.3D-35, -4.7D-17, r^2= 1.8D+00 + + Vector 12 Occ=0.000000D+00 E= 8.828559D-01 Symmetry=b3u + MO Center= -5.7D-21, 1.8D-31, -1.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.654503 1 N px 18 0.654503 2 N px 7 -0.621232 1 N px 21 -0.621232 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.828559D-01 Symmetry=b2u + MO Center= -1.0D-31, 2.8D-18, -2.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.654503 1 N py 19 0.654503 2 N py + 8 -0.621232 1 N py 22 -0.621232 2 N py + Vector 14 Occ=0.000000D+00 E= 9.879201D-01 Symmetry=ag - MO Center= 3.3D-18, -4.2D-18, -1.7D-16, r^2= 1.8D+00 + MO Center= -6.5D-19, -3.8D-18, 1.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.043532 1 N s 16 1.043532 2 N s - 17 -0.938749 2 N s 3 -0.938749 1 N s + 3 -0.938749 1 N s 17 -0.938749 2 N s 1 0.429174 1 N s 15 0.429174 2 N s 6 -0.253559 1 N pz 20 0.253559 2 N pz 9 0.175653 1 N pz 23 -0.175653 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.042479D+00 Symmetry=b3g - MO Center= -8.1D-45, -3.9D-26, 4.3D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.132765 1 N py 22 -1.132765 2 N py - 19 0.729485 2 N py 5 -0.729485 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.042479D+00 Symmetry=b2g - MO Center= -1.9D-25, 2.8D-46, 1.1D-16, r^2= 2.0D+00 + + Vector 15 Occ=0.000000D+00 E= 1.042479D+00 Symmetry=b2g + MO Center= 5.7D-21, 6.2D-35, -1.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.132765 1 N px 21 -1.132765 2 N px - 18 0.729485 2 N px 4 -0.729485 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.085707D+00 Symmetry=b1u - MO Center= -8.4D-18, 9.8D-18, 1.5D-15, r^2= 1.3D+00 + 4 -0.729485 1 N px 18 0.729485 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.042479D+00 Symmetry=b3g + MO Center= -8.0D-43, -1.5D-22, 6.8D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.767310 2 N pz 6 0.767310 1 N pz - 23 -0.483271 2 N pz 9 -0.483271 1 N pz - 26 0.218792 2 N d 0 12 -0.218792 1 N d 0 + 8 1.132765 1 N py 22 -1.132765 2 N py + 5 -0.729485 1 N py 19 0.729485 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.085707D+00 Symmetry=b1u + MO Center= 4.3D-18, -2.7D-17, 2.2D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.767310 1 N pz 20 0.767310 2 N pz + 9 -0.483271 1 N pz 23 -0.483271 2 N pz + 12 -0.218792 1 N d 0 26 0.218792 2 N d 0 2 -0.159580 1 N s 16 0.159580 2 N s - + center of mass -------------- @@ -4396,10 +4126,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 32.342387292228 0.000000000000 0.000000000000 - 0.000000000000 32.342387292228 0.000000000000 + 32.342387293585 0.000000000000 0.000000000000 + 0.000000000000 32.342387293585 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -4407,30 +4137,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.87 0.89 2.08 1.09 0.06 2 N 7 7.00 2.00 0.87 0.89 2.08 1.09 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - + 1 0 0 1 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.640121 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.640121 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.692935 0.000000 16.167648 + + Parallel integral file used 2 records with 0 large values - Parallel integral file used 8 records with 0 large values - - - + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -4443,18 +4173,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.944200380475700 - MP2 Corr. energy: -0.318628845446168 - Total MP2 energy: -109.262829225921900 + Reference energy: -108.944200380306384 + MP2 Corr. energy: -0.318628845453725 + Total MP2 energy: -109.262829225760115 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -4476,7 +4206,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712590 + memory 26211692 Restarting from old vector in ./n2.t2 @@ -4485,80 +4215,103 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3182878919 -3.183D-01 5.177D-03 0.11 0.00 0.10 - 2 -0.3181663558 1.215D-04 9.092D-04 0.03 0.00 0.02 - 3 -0.3182691399 -1.028D-04 6.869D-05 0.03 0.00 0.02 - 4 -0.3182723914 -3.252D-06 5.497D-05 0.03 0.00 0.02 - 5 -0.3182841000 -1.171D-05 2.100D-05 0.03 0.00 0.02 - 6 -0.3182849679 -8.679D-07 4.705D-06 0.03 0.00 0.02 - 7 -0.3182851829 -2.150D-07 1.576D-06 0.03 0.00 0.02 - 8 -0.3182852181 -3.521D-08 3.168D-07 0.03 0.00 0.02 - 9 -0.3182852309 -1.280D-08 1.368D-07 0.03 0.00 0.02 - 10 -0.3182852338 -2.919D-09 1.907D-08 0.03 0.00 0.02 - 11 -0.3182852332 6.436D-10 7.081D-09 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3182878919 -3.183D-01 9.577D-03 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3181663558 1.215D-04 3.277D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3182676474 -1.013D-04 3.840D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3182721791 -4.532D-06 7.072D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3182835499 -1.137D-05 4.156D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3182848166 -1.267D-06 2.824D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3182851328 -3.163D-07 6.796D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3182852089 -7.604D-08 1.708D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3182852320 -2.317D-08 1.116D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3182852334 -1.385D-09 1.422D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 11 -0.3182852334 1.847D-11 2.845D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.944200380475700 - CCSD corr. energy: -0.318285233180602 - Total CCSD energy: -109.262485613656300 + Reference energy: -108.944200380306384 + CCSD corr. energy: -0.318285233410392 + Total CCSD energy: -109.262485613716777 + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067997085259898 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.250288148150494 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.394702654494812 + Total SCS-CCSD energy: -109.338903034801191 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 11 0.02 0.02 0.02 0.02 0.00 - t2pm 11 0.01 0.01 0.01 0.01 0.00 - sxy 11 0.08 0.01 0.07 0.11 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 110 0.08 0.07 0.08 0.12 0.00 - idx2 110 0.04 0.04 0.04 0.05 0.00 - idx34 11 0.00 0.00 0.00 0.00 0.00 - ht2pm 11 0.02 0.02 0.02 0.02 0.00 - itm 11 0.11 0.11 0.11 0.11 0.00 - pdiis 11 0.00 0.00 0.00 0.00 0.00 - r_read 100 0.01 0.00 0.00 0.01 0.00 - Total 0.48 0.48 0.48 0.48 0.00 - step -1 energy -109.26248561 - gradient -0.065585 - - - CCSD ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 n 0.000000 0.000000 -1.067560 0.000000 0.000000 -0.046376 - 2 n 0.000000 0.000000 1.067560 0.000000 0.000000 0.046376 - - - - Deleting state for ccsd with suffix numg - ./n2.movecs - - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -109.26327717 0.0D+00 0.04638 0.04638 0.00000 0.00000 11.6 - 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 1.12986 0.04638 - + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.03 0.03 0.03 0.03 0.00 + pampt 11 0.06 0.06 0.06 0.06 0.00 + t2pm 11 0.10 0.10 0.10 0.10 0.00 + sxy 11 0.02 0.02 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 429 0.08 0.08 0.08 0.08 0.00 + idx2 429 0.11 0.11 0.11 0.12 0.00 + idx34 11 0.01 0.01 0.01 0.01 0.00 + ht2pm 11 0.06 0.06 0.06 0.06 0.00 + itm 11 0.21 0.21 0.21 0.21 0.00 + pdiis 11 0.01 0.01 0.01 0.01 0.00 + r_read 390 0.00 0.00 0.00 0.00 0.00 + Total 0.83 0.83 0.83 0.83 0.00 + step 1 energy -109.26248561 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -4583,7 +4336,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -4592,33 +4345,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 11.7s + Forming initial guess at 9.8s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 11.7s + Starting SCF solution at 9.8s @@ -4636,7 +4389,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 9140 No. of bits per label = 8 No. of bits per value = 64 @@ -4645,43 +4398,541 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9516276291 6.36D-02 3.04D-02 8.5 - 2 -108.9519267130 1.27D-03 5.07D-04 8.6 - 3 -108.9519268115 6.49D-07 3.16D-07 8.6 - 4 -108.9519268115 2.48D-10 1.27D-10 8.6 - movecs_lock 7 5 - movecs_lock 5 7 - movecs_lock 13 12 - movecs_lock 12 13 + 1 -108.9489016774 2.41D-02 1.14D-02 8.9 + 2 -108.9489448186 4.72D-04 1.99D-04 9.0 + 3 -108.9489448315 3.12D-08 1.74D-08 9.0 + 4 -108.9489448315 4.37D-10 2.28D-10 9.0 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 22 21 + movecs_lock 21 22 Final RHF results ------------------ - Total SCF energy = -108.951926811546 - One-electron energy = -193.715871387746 - Two-electron energy = 61.409304964338 - Nuclear repulsion energy = 23.354639611863 - - Time for solution = 0.2s + Total SCF energy = -108.948944831473 + One-electron energy = -193.222168352344 + Two-electron energy = 61.170673098601 + Nuclear repulsion energy = 23.102550422271 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + + Final eigenvalues + ----------------- - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u + 1 + 1 -15.6942 + 2 -15.6912 + 3 -1.4531 + 4 -0.7820 + 5 -0.5979 + 6 -0.5979 + 7 -0.6240 + 8 0.1627 + 9 0.1627 + 10 0.5861 + 11 0.8293 + 12 0.8790 + 13 0.8790 + 14 0.9895 + 15 1.0456 + 16 1.0456 + 17 1.1073 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.569125D+01 Symmetry=b1u + MO Center= -6.7D-24, 9.9D-24, -4.2D-17, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.708257 1 N s 15 -0.708257 2 N s + + Vector 3 Occ=2.000000D+00 E=-1.453101D+00 Symmetry=ag + MO Center= -2.2D-21, -5.1D-21, -6.1D-18, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.334502 1 N s 16 0.334502 2 N s + 6 0.211932 1 N pz 20 -0.211932 2 N pz + 3 0.200431 1 N s 17 0.200431 2 N s + + Vector 4 Occ=2.000000D+00 E=-7.820485D-01 Symmetry=b1u + MO Center= 3.1D-39, -5.2D-36, 9.6D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.422736 1 N s 17 -0.422736 2 N s + 2 0.331220 1 N s 16 -0.331220 2 N s + 6 -0.211061 1 N pz 20 -0.211061 2 N pz + + Vector 5 Occ=2.000000D+00 E=-5.978928D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, 3.4D-61, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.424580 1 N px 18 0.424580 2 N px + 7 0.262339 1 N px 21 0.262339 2 N px + + Vector 6 Occ=2.000000D+00 E=-5.978928D-01 Symmetry=b2u + MO Center= -5.2D-31, -3.8D-18, -3.5D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.424580 1 N py 19 0.424580 2 N py + 8 0.262339 1 N py 22 0.262339 2 N py + + Vector 7 Occ=2.000000D+00 E=-6.240214D-01 Symmetry=ag + MO Center= 1.6D-20, 3.7D-20, 1.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.454849 1 N pz 20 -0.454849 2 N pz + 3 -0.325251 1 N s 17 -0.325251 2 N s + 9 0.216221 1 N pz 23 -0.216221 2 N pz + + Vector 8 Occ=0.000000D+00 E= 1.627468D-01 Symmetry=b2g + MO Center= 3.4D-19, -3.2D-33, -7.4D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.656828 1 N px 21 -0.656828 2 N px + 4 0.430638 1 N px 18 -0.430638 2 N px + + Vector 9 Occ=0.000000D+00 E= 1.627468D-01 Symmetry=b3g + MO Center= 8.8D-34, -1.5D-18, 4.8D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.656828 1 N py 22 -0.656828 2 N py + 5 0.430638 1 N py 19 -0.430638 2 N py + + Vector 10 Occ=0.000000D+00 E= 5.860907D-01 Symmetry=b1u + MO Center= 9.3D-21, -2.1D-20, -6.0D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.645072 1 N s 17 -3.645072 2 N s + 9 2.515966 1 N pz 23 2.515966 2 N pz + 2 0.171918 1 N s 16 -0.171918 2 N s + + Vector 11 Occ=0.000000D+00 E= 8.293494D-01 Symmetry=ag + MO Center= 2.1D-18, 4.9D-18, 1.4D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.929155 1 N pz 23 -0.929155 2 N pz + 6 -0.471666 1 N pz 20 0.471666 2 N pz + 2 -0.292268 1 N s 16 -0.292268 2 N s + 1 -0.153254 1 N s 15 -0.153254 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.789904D-01 Symmetry=b3u + MO Center= -6.2D-21, 3.0D-32, 8.7D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.649979 1 N px 18 0.649979 2 N px + 7 -0.620728 1 N px 21 -0.620728 2 N px + + Vector 13 Occ=0.000000D+00 E= 8.789904D-01 Symmetry=b2u + MO Center= -8.1D-32, 2.7D-18, -3.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.649979 1 N py 19 0.649979 2 N py + 8 -0.620728 1 N py 22 -0.620728 2 N py + + Vector 14 Occ=0.000000D+00 E= 9.894563D-01 Symmetry=ag + MO Center= -6.6D-19, -3.8D-18, 2.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041412 1 N s 16 1.041412 2 N s + 3 -0.936803 1 N s 17 -0.936803 2 N s + 1 0.428282 1 N s 15 0.428282 2 N s + 6 -0.259854 1 N pz 20 0.259854 2 N pz + 9 0.178633 1 N pz 23 -0.178633 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.045580D+00 Symmetry=b2g + MO Center= 7.8D-26, 1.7D-43, -5.1D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.141857 1 N px 21 -1.141857 2 N px + 4 -0.730710 1 N px 18 0.730710 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.045580D+00 Symmetry=b3g + MO Center= -1.6D-35, 5.7D-20, 8.6D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.141857 1 N py 22 -1.141857 2 N py + 5 -0.730710 1 N py 19 0.730710 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.107259D+00 Symmetry=b1u + MO Center= 4.4D-18, -2.7D-17, 1.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.763830 1 N pz 20 0.763830 2 N pz + 9 -0.376802 1 N pz 23 -0.376802 2 N pz + 3 0.295880 1 N s 17 -0.295880 2 N s + 12 -0.223493 1 N d 0 26 0.223493 2 N d 0 + 2 -0.181958 1 N s 16 0.181958 2 N s + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 31.496737476838 0.000000000000 0.000000000000 + 0.000000000000 31.496737476838 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 + 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 14.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -7.602736 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -7.602736 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -8.684027 0.000000 15.744916 + + + Parallel integral file used 2 records with 0 large values + + + + Four-Index Transformation + ------------------------- + Number of basis functions: 28 + Number of shells: 12 + Number of occupied orbitals: 7 + Number of occ. correlated orbitals: 5 + Block length: 16 + Superscript MO index range: 3 - 7 + Subscript MO index range: 3 - 28 + MO coefficients read from: ./n2.movecs + Number of operator matrices in core: 30 + Half-transformed integrals produced + + Pass: 1 Index range: 3 - 7 Time: 0.13 + ------------------------------------------ + MP2 Energy (coupled cluster initial guess) + ------------------------------------------ + Reference energy: -108.948944831472602 + MP2 Corr. energy: -0.313878449240383 + Total MP2 energy: -109.262823280712979 + + + **************************************************************************** + the segmented parallel ccsd program: 2 nodes + **************************************************************************** + + + + + level of theory ccsd + number of core 2 + number of occupied 5 + number of virtual 21 + number of deleted 0 + total functions 28 + number of shells 12 + basis label 566 + + + + ***** ccsd parameters ***** + iprt = 0 + convi = 0.100E-07 + maxit = 20 + mxvec = 5 + memory 26211692 + Restarting from old vector in ./n2.t2 + + +------------------------------------------------------------------------- + iter correlation delta rms T2 Non-T2 Main + energy energy error ampl ampl Block + time time time +------------------------------------------------------------------------- + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3148576464 -3.149D-01 9.538D-03 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3149631720 -1.055D-04 3.675D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3148700109 9.316D-05 3.498D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3148644407 5.570D-06 6.646D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3148540078 1.043D-05 6.423D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3148528744 1.133D-06 2.362D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3148525787 2.957D-07 6.163D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3148525115 6.718D-08 1.177D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3148524904 2.109D-08 9.739D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3148524893 1.132D-09 1.254D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 11 -0.3148524893 2.860D-11 2.815D-09 0.06 0.00 0.02 + *************converged************* +------------------------------------------------------------------------- + + ----------- + CCSD Energy + ----------- + Reference energy: -108.948944831472602 + CCSD corr. energy: -0.314852489259584 + Total CCSD energy: -109.263797320732181 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067513882692458 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.247338606567126 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.390410717782727 + Total SCS-CCSD energy: -109.339355549255330 + + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.02 0.02 0.03 0.03 0.00 + pampt 11 0.06 0.06 0.06 0.06 0.00 + t2pm 11 0.10 0.10 0.10 0.10 0.00 + sxy 11 0.02 0.02 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 429 0.08 0.08 0.08 0.08 0.00 + idx2 429 0.11 0.11 0.12 0.12 0.00 + idx34 11 0.01 0.01 0.01 0.01 0.00 + ht2pm 11 0.06 0.06 0.06 0.06 0.00 + itm 11 0.20 0.20 0.20 0.20 0.00 + pdiis 11 0.01 0.01 0.01 0.01 0.00 + r_read 390 0.00 0.00 0.00 0.00 0.00 + Total 0.83 0.83 0.83 0.83 0.00 + step -1 energy -109.26379732 + gradient 0.065585 + + + CCSD ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 n 0.000000 0.000000 -1.067560 0.000000 0.000000 -0.046376 + 2 n 0.000000 0.000000 1.067560 0.000000 0.000000 0.046376 + + + + Deleting state for ccsd with suffix numg + ./n2.movecs + + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -109.26327717 0.0D+00 0.04638 0.04638 0.00000 0.00000 11.2 + + + + + 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 1.12986 0.04638 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 28 + atoms = 2 + closed shells = 7 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./n2.movecs + output vectors = ./n2.movecs + use symmetry = T + symmetry adapt = T + lock orbitals = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n cc-pvdz 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 1 + b1g 1 + b1u 7 + b2g 3 + b2u 3 + b3g 3 + b3u 3 + + + Forming initial guess at 11.2s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + + + Starting SCF solution at 11.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-08 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./n2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 9140 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -108.9516276296 6.36D-02 3.04D-02 10.2 + 2 -108.9519267137 1.27D-03 5.07D-04 10.2 + 3 -108.9519268122 6.49D-07 3.16D-07 10.3 + 4 -108.9519268122 2.48D-10 1.27D-10 10.3 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 22 21 + movecs_lock 21 22 + + + Final RHF results + ------------------ + + Total SCF energy = -108.951926812228 + One-electron energy = -193.715871555098 + Two-electron energy = 61.409305045270 + Nuclear repulsion energy = 23.354639697601 + + Time for solution = 0.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -4703,133 +4954,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0482 16 1.0482 17 1.1253 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.568724D+01 Symmetry=b1u - MO Center= -2.2D-50, -1.4D-36, 3.7D-17, r^2= 3.3D-01 + MO Center= -3.0D-38, 3.3D-37, -1.5D-16, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.708321 1 N s 15 0.708321 2 N s - + 1 0.708321 1 N s 15 -0.708321 2 N s + Vector 3 Occ=2.000000D+00 E=-1.461952D+00 Symmetry=ag - MO Center= 5.6D-18, 2.4D-19, 4.5D-17, r^2= 4.5D-01 + MO Center= -1.0D-20, -2.4D-20, -1.3D-18, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.334309 2 N s 2 0.334309 1 N s + 2 0.334309 1 N s 16 0.334309 2 N s 6 0.214832 1 N pz 20 -0.214832 2 N pz 3 0.197287 1 N s 17 0.197287 2 N s - + Vector 4 Occ=2.000000D+00 E=-7.781664D-01 Symmetry=b1u - MO Center= -6.9D-20, -4.8D-21, 5.6D-17, r^2= 1.3D+00 + MO Center= 4.4D-21, -1.5D-20, 4.4D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422338 1 N s 17 -0.422338 2 N s 2 0.329377 1 N s 16 -0.329377 2 N s - 20 -0.213471 2 N pz 6 -0.213471 1 N pz - - Vector 5 Occ=2.000000D+00 E=-6.028731D-01 Symmetry=b2u - MO Center= 1.2D-35, 2.2D-19, 6.9D-18, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.425475 1 N py 19 0.425475 2 N py - 8 0.259705 1 N py 22 0.259705 2 N py - - Vector 6 Occ=2.000000D+00 E=-6.028731D-01 Symmetry=b3u - MO Center= -2.0D-17, -1.2D-33, 4.2D-17, r^2= 9.1D-01 + 6 -0.213471 1 N pz 20 -0.213471 2 N pz + + Vector 5 Occ=2.000000D+00 E=-6.028731D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.3D-30, 1.7D-17, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.425475 1 N px 18 0.425475 2 N px 7 0.259705 1 N px 21 0.259705 2 N px - + + Vector 6 Occ=2.000000D+00 E=-6.028731D-01 Symmetry=b2u + MO Center= -5.2D-31, -3.8D-18, 3.5D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.425475 1 N py 19 0.425475 2 N py + 8 0.259705 1 N py 22 0.259705 2 N py + Vector 7 Occ=2.000000D+00 E=-6.251223D-01 Symmetry=ag - MO Center= 1.3D-18, -1.5D-19, -7.6D-17, r^2= 1.3D+00 + MO Center= 4.4D-20, 9.9D-20, 8.8D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454560 1 N pz 20 -0.454560 2 N pz - 17 -0.327937 2 N s 3 -0.327937 1 N s + 3 -0.327937 1 N s 17 -0.327937 2 N s 9 0.214772 1 N pz 23 -0.214772 2 N pz - + Vector 8 Occ=0.000000D+00 E= 1.690299D-01 Symmetry=b2g - MO Center= -4.2D-18, 2.9D-33, -5.8D-17, r^2= 1.4D+00 + MO Center= 2.8D-19, -3.1D-33, -6.5D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.666741 1 N px 21 -0.666741 2 N px - 18 -0.429259 2 N px 4 0.429259 1 N px - + 4 0.429259 1 N px 18 -0.429259 2 N px + Vector 9 Occ=0.000000D+00 E= 1.690299D-01 Symmetry=b3g - MO Center= -3.8D-37, 1.3D-20, 1.3D-16, r^2= 1.4D+00 + MO Center= 9.0D-34, -1.4D-18, 1.0D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.666741 2 N py 8 -0.666741 1 N py - 19 0.429259 2 N py 5 -0.429259 1 N py - + 8 0.666741 1 N py 22 -0.666741 2 N py + 5 0.429259 1 N py 19 -0.429259 2 N py + Vector 10 Occ=0.000000D+00 E= 5.904644D-01 Symmetry=b1u - MO Center= -4.2D-19, 2.3D-25, 9.5D-17, r^2= 3.2D+00 + MO Center= 2.4D-20, -4.5D-20, -8.1D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.789556 1 N s 17 -3.789556 2 N s 9 2.574007 1 N pz 23 2.574007 2 N pz - 16 -0.170273 2 N s 2 0.170273 1 N s - + 2 0.170273 1 N s 16 -0.170273 2 N s + Vector 11 Occ=0.000000D+00 E= 8.247803D-01 Symmetry=ag - MO Center= 1.9D-17, -1.5D-19, -9.6D-16, r^2= 2.2D+00 + MO Center= 2.1D-18, 4.9D-18, 6.9D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.937255 1 N pz 23 -0.937255 2 N pz 6 -0.465940 1 N pz 20 0.465940 2 N pz 2 -0.297252 1 N s 16 -0.297252 2 N s 1 -0.155615 1 N s 15 -0.155615 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.757273D-01 Symmetry=b2u - MO Center= -2.5D-34, 7.2D-18, -8.7D-19, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.646237 1 N py 19 0.646237 2 N py - 8 -0.620322 1 N py 22 -0.620322 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.757273D-01 Symmetry=b3u - MO Center= -4.5D-18, 7.3D-39, -1.9D-17, r^2= 1.7D+00 + + Vector 12 Occ=0.000000D+00 E= 8.757273D-01 Symmetry=b3u + MO Center= -6.3D-21, -8.3D-32, 1.4D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646237 1 N px 18 0.646237 2 N px 7 -0.620322 1 N px 21 -0.620322 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.757273D-01 Symmetry=b2u + MO Center= -6.3D-32, 2.7D-18, 1.7D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646237 1 N py 19 0.646237 2 N py + 8 -0.620322 1 N py 22 -0.620322 2 N py + Vector 14 Occ=0.000000D+00 E= 9.907850D-01 Symmetry=ag - MO Center= 2.6D-19, -4.1D-18, -2.7D-16, r^2= 1.8D+00 + MO Center= -6.7D-19, -3.8D-18, 9.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.039894 1 N s 16 1.039894 2 N s - 17 -0.935204 2 N s 3 -0.935204 1 N s + 3 -0.935204 1 N s 17 -0.935204 2 N s 1 0.427656 1 N s 15 0.427656 2 N s 6 -0.264559 1 N pz 20 0.264559 2 N pz 9 0.180326 1 N pz 23 -0.180326 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.048205D+00 Symmetry=b3g - MO Center= 4.3D-37, -5.3D-20, -4.2D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.149374 1 N py 22 -1.149374 2 N py - 19 0.731684 2 N py 5 -0.731684 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.048205D+00 Symmetry=b2g - MO Center= 2.7D-20, -2.4D-36, 7.6D-17, r^2= 2.0D+00 + + Vector 15 Occ=0.000000D+00 E= 1.048205D+00 Symmetry=b2g + MO Center= 1.4D-20, 9.3D-42, 6.9D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.149374 1 N px 21 -1.149374 2 N px - 18 0.731684 2 N px 4 -0.731684 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.125266D+00 Symmetry=b1u - MO Center= -8.4D-18, 1.0D-17, 1.3D-15, r^2= 1.2D+00 + 4 -0.731684 1 N px 18 0.731684 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.048205D+00 Symmetry=b3g + MO Center= -2.1D-41, -3.0D-20, -1.0D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.760192 2 N pz 6 0.760192 1 N pz + 8 1.149374 1 N py 22 -1.149374 2 N py + 5 -0.731684 1 N py 19 0.731684 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.125266D+00 Symmetry=b1u + MO Center= 4.5D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.760192 1 N pz 20 0.760192 2 N pz 3 0.461667 1 N s 17 -0.461667 2 N s - 23 -0.285877 2 N pz 9 -0.285877 1 N pz - 26 0.227063 2 N d 0 12 -0.227063 1 N d 0 + 9 -0.285876 1 N pz 23 -0.285876 2 N pz + 12 -0.227063 1 N d 0 26 0.227063 2 N d 0 2 -0.202592 1 N s 16 0.202592 2 N s - + center of mass -------------- @@ -4837,10 +5088,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 30.820457715647 0.000000000000 0.000000000000 - 0.000000000000 30.820457715647 0.000000000000 + 30.820457489355 0.000000000000 0.000000000000 + 0.000000000000 30.820457489355 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -4848,30 +5099,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -7.571931 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.571931 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.675959 0.000000 15.406850 + + Parallel integral file used 2 records with 0 large values - Parallel integral file used 8 records with 0 large values - - - + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -4884,18 +5135,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.951926811545900 - MP2 Corr. energy: -0.310117862715722 - Total MP2 energy: -109.262044674261600 + Reference energy: -108.951926812227768 + MP2 Corr. energy: -0.310117861463334 + Total MP2 energy: -109.262044673691108 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -4917,7 +5168,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712747 + memory 26211876 Restarting from old vector in ./n2.t2 @@ -4926,45 +5177,98 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3126472659 -3.126D-01 4.760D-02 0.11 0.00 0.10 - 2 -0.3109738563 1.673D-03 2.200D-03 0.03 0.00 0.02 - 3 -0.3122008948 -1.227D-03 5.753D-03 0.03 0.00 0.02 - 4 -0.3120251644 1.757D-04 7.513D-04 0.03 0.00 0.02 - 5 -0.3121031097 -7.795D-05 8.967D-05 0.03 0.00 0.02 - 6 -0.3120984854 4.624D-06 7.377D-05 0.03 0.00 0.02 - 7 -0.3120981466 3.388D-07 8.801D-06 0.03 0.00 0.02 - 8 -0.3120977540 3.927D-07 2.659D-06 0.03 0.00 0.02 - 9 -0.3120975768 1.771D-07 5.101D-07 0.03 0.00 0.02 - 10 -0.3120975373 3.956D-08 7.198D-08 0.03 0.00 0.02 - 11 -0.3120975195 1.775D-08 1.224D-08 0.03 0.00 0.02 - 12 -0.3120975191 4.834D-10 1.309D-08 0.03 0.00 0.02 - 13 -0.3120975181 9.766D-10 3.206D-09 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3121260766 -3.121D-01 2.488D-02 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3123711499 -2.451D-04 1.025D-03 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3121430931 2.281D-04 8.470D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3121265871 1.651D-05 1.641D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3121011656 2.542D-05 1.828D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3120984627 2.703D-06 5.205D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3120977300 7.327D-07 1.491D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3120975711 1.589D-07 1.865D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3120975200 5.108D-08 2.273D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3120975175 2.521D-09 2.984D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 11 -0.3120975174 1.429D-10 6.974D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.951926811545900 - CCSD corr. energy: -0.312097518081433 - Total CCSD energy: -109.264024329627300 + Reference energy: -108.951926812227768 + CCSD corr. energy: -0.312097517380686 + Total CCSD energy: -109.264024329608461 + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067115842549212 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.244981674831474 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.386967629116582 + Total SCS-CCSD energy: -109.338894441344351 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 13 0.03 0.03 0.03 0.03 0.00 - t2pm 13 0.01 0.01 0.01 0.01 0.00 - sxy 13 0.09 0.01 0.08 0.12 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 130 0.08 0.08 0.10 0.13 0.00 - idx2 130 0.05 0.04 0.05 0.06 0.00 - idx34 13 0.00 0.00 0.00 0.00 0.00 - ht2pm 13 0.02 0.02 0.02 0.02 0.00 - itm 13 0.12 0.11 0.12 0.12 0.00 - pdiis 13 0.00 0.00 0.00 0.00 0.00 - r_read 120 0.01 0.00 0.01 0.01 0.00 - Total 0.52 0.52 0.52 0.52 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.03 0.03 0.03 0.03 0.00 + pampt 11 0.06 0.06 0.06 0.06 0.00 + t2pm 11 0.10 0.10 0.10 0.10 0.00 + sxy 11 0.02 0.02 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 429 0.08 0.08 0.08 0.08 0.00 + idx2 429 0.11 0.11 0.12 0.12 0.00 + idx34 11 0.01 0.01 0.01 0.01 0.00 + ht2pm 11 0.06 0.06 0.06 0.06 0.00 + itm 11 0.20 0.20 0.20 0.20 0.00 + pdiis 11 0.01 0.01 0.01 0.01 0.00 + r_read 390 0.00 0.00 0.00 0.00 0.00 + Total 0.83 0.83 0.83 0.83 0.00 Line search: step= 1.00 grad=-1.7D-03 hess= 9.7D-04 energy= -109.264024 mode=downhill new step= 0.88 predicted energy= -109.264037 @@ -4972,54 +5276,54 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 n 7.0000 0.00000000 0.00000000 -0.55625645 2 n 7.0000 0.00000000 0.00000000 0.55625645 - + Atomic Mass ----------- - + n 14.003070 + - - Effective nuclear repulsion energy (a.u.) 23.3073119750 + Effective nuclear repulsion energy (a.u.) 23.3073120026 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + NWChem Numerical Gradients Module --------------------------------- - - + + No. of totally-symmetric internal modes = 1 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -5044,7 +5348,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -5053,33 +5357,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 12.7s + Forming initial guess at 12.6s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 12.7s + Starting SCF solution at 12.6s @@ -5097,7 +5401,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 9140 No. of bits per label = 8 No. of bits per value = 64 @@ -5106,43 +5410,45 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9514295022 7.37D-03 3.55D-03 9.3 - 2 -108.9514335292 1.34D-05 5.79D-06 9.3 - 3 -108.9514335292 6.81D-10 3.59D-10 9.4 - movecs_lock 6 5 - movecs_lock 7 6 - movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 + 1 -108.9514295023 7.37D-03 3.55D-03 11.5 + 2 -108.9514335294 1.34D-05 5.79D-06 11.5 + 3 -108.9514335294 6.81D-10 3.59D-10 11.6 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 16 15 + movecs_lock 15 16 + movecs_lock 22 21 + movecs_lock 21 22 Final RHF results ------------------ - Total SCF energy = -108.951433529203 - One-electron energy = -193.623309632130 - Two-electron energy = 61.364564127964 - Nuclear repulsion energy = 23.307311974963 - - Time for solution = 0.1s + Total SCF energy = -108.951433529391 + One-electron energy = -193.623309686003 + Two-electron energy = 61.364564154030 + Nuclear repulsion energy = 23.307312002583 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -5164,133 +5470,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0477 16 1.0477 17 1.1219 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.568799D+01 Symmetry=b1u - MO Center= -1.7D-23, 1.3D-24, -3.0D-17, r^2= 3.3D-01 + MO Center= 4.9D-24, -7.2D-24, 1.6D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.708308 1 N s 15 -0.708308 2 N s - + Vector 3 Occ=2.000000D+00 E=-1.460300D+00 Symmetry=ag - MO Center= 5.7D-18, 2.3D-19, 3.7D-17, r^2= 4.5D-01 + MO Center= -8.8D-21, -2.1D-20, 1.3D-17, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.334347 2 N s 2 0.334347 1 N s + 2 0.334347 1 N s 16 0.334347 2 N s 6 0.214294 1 N pz 20 -0.214294 2 N pz 3 0.197870 1 N s 17 0.197870 2 N s - + Vector 4 Occ=2.000000D+00 E=-7.788916D-01 Symmetry=b1u - MO Center= 3.8D-35, -3.7D-36, 4.6D-17, r^2= 1.3D+00 + MO Center= 3.3D-21, -1.1D-20, -5.4D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422413 1 N s 17 -0.422413 2 N s 2 0.329722 1 N s 16 -0.329722 2 N s - 20 -0.213024 2 N pz 6 -0.213024 1 N pz - - Vector 5 Occ=2.000000D+00 E=-6.019381D-01 Symmetry=b2u - MO Center= 8.9D-36, 1.2D-19, 5.2D-18, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.425306 1 N py 19 0.425306 2 N py - 8 0.260199 1 N py 22 0.260199 2 N py - - Vector 6 Occ=2.000000D+00 E=-6.019381D-01 Symmetry=b3u - MO Center= -1.9D-17, -1.2D-33, 2.3D-17, r^2= 9.2D-01 + 6 -0.213024 1 N pz 20 -0.213024 2 N pz + + Vector 5 Occ=2.000000D+00 E=-6.019381D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, -1.2D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.425306 1 N px 18 0.425306 2 N px 7 0.260199 1 N px 21 0.260199 2 N px - + + Vector 6 Occ=2.000000D+00 E=-6.019381D-01 Symmetry=b2u + MO Center= -5.2D-31, -3.8D-18, 1.7D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.425306 1 N py 19 0.425306 2 N py + 8 0.260199 1 N py 22 0.260199 2 N py + Vector 7 Occ=2.000000D+00 E=-6.249201D-01 Symmetry=ag - MO Center= -5.1D-32, 1.5D-32, 8.6D-17, r^2= 1.3D+00 + MO Center= 3.9D-20, 8.9D-20, 5.6D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454614 1 N pz 20 -0.454614 2 N pz - 17 -0.327443 2 N s 3 -0.327443 1 N s + 3 -0.327443 1 N s 17 -0.327443 2 N s 9 0.215041 1 N pz 23 -0.215041 2 N pz - + Vector 8 Occ=0.000000D+00 E= 1.678532D-01 Symmetry=b2g - MO Center= -4.4D-18, 2.9D-33, 6.7D-17, r^2= 1.4D+00 + MO Center= 2.9D-19, -3.2D-33, 3.5D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.664867 1 N px 21 -0.664867 2 N px - 18 -0.429521 2 N px 4 0.429521 1 N px - + 4 0.429521 1 N px 18 -0.429521 2 N px + Vector 9 Occ=0.000000D+00 E= 1.678532D-01 Symmetry=b3g - MO Center= -3.3D-37, 4.4D-21, 4.8D-17, r^2= 1.4D+00 + MO Center= 8.9D-34, -1.4D-18, -5.5D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.664867 2 N py 8 -0.664867 1 N py - 5 -0.429521 1 N py 19 0.429521 2 N py - - Vector 10 Occ=0.000000D+00 E= 5.896776D-01 Symmetry=b1u - MO Center= -3.6D-19, 2.8D-26, 1.4D-15, r^2= 3.2D+00 + 8 0.664867 1 N py 22 -0.664867 2 N py + 5 0.429521 1 N py 19 -0.429521 2 N py + + Vector 10 Occ=0.000000D+00 E= 5.896777D-01 Symmetry=b1u + MO Center= 3.5D-20, -7.7D-20, 2.5D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.762419 1 N s 17 -3.762419 2 N s + 3 3.762420 1 N s 17 -3.762420 2 N s 9 2.563252 1 N pz 23 2.563252 2 N pz - 16 -0.170571 2 N s 2 0.170571 1 N s - + 2 0.170571 1 N s 16 -0.170571 2 N s + Vector 11 Occ=0.000000D+00 E= 8.256273D-01 Symmetry=ag - MO Center= 1.9D-17, -1.4D-19, -1.4D-15, r^2= 2.2D+00 + MO Center= 2.1D-18, 4.9D-18, -4.4D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.935720 1 N pz 23 -0.935720 2 N pz 6 -0.466995 1 N pz 20 0.466995 2 N pz - 16 -0.296376 2 N s 2 -0.296376 1 N s + 2 -0.296376 1 N s 16 -0.296376 2 N s 1 -0.155198 1 N s 15 -0.155198 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.763435D-01 Symmetry=b2u - MO Center= -2.5D-34, 7.2D-18, -9.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.646938 1 N py 19 0.646938 2 N py - 8 -0.620397 1 N py 22 -0.620397 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.763435D-01 Symmetry=b3u - MO Center= -4.4D-18, -9.3D-36, 5.2D-18, r^2= 1.8D+00 + + Vector 12 Occ=0.000000D+00 E= 8.763435D-01 Symmetry=b3u + MO Center= 1.8D-21, -6.3D-32, -2.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646938 1 N px 18 0.646938 2 N px 7 -0.620397 1 N px 21 -0.620397 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.763435D-01 Symmetry=b2u + MO Center= -6.7D-32, 2.7D-18, 6.9D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646938 1 N py 19 0.646938 2 N py + 8 -0.620397 1 N py 22 -0.620397 2 N py + Vector 14 Occ=0.000000D+00 E= 9.905321D-01 Symmetry=ag - MO Center= 2.7D-19, -4.1D-18, -8.9D-16, r^2= 1.8D+00 + MO Center= -6.7D-19, -3.8D-18, -1.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.040164 1 N s 16 1.040164 2 N s - 17 -0.935503 2 N s 3 -0.935503 1 N s - 15 0.427766 2 N s 1 0.427766 1 N s + 3 -0.935503 1 N s 17 -0.935503 2 N s + 1 0.427766 1 N s 15 0.427766 2 N s 6 -0.263708 1 N pz 20 0.263708 2 N pz 9 0.180058 1 N pz 23 -0.180058 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.047709D+00 Symmetry=b3g - MO Center= 3.9D-37, -4.6D-20, -8.4D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.147964 1 N py 22 -1.147964 2 N py - 19 0.731505 2 N py 5 -0.731505 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.047709D+00 Symmetry=b2g - MO Center= 2.3D-20, -2.2D-36, 8.3D-17, r^2= 2.0D+00 + + Vector 15 Occ=0.000000D+00 E= 1.047709D+00 Symmetry=b2g + MO Center= 2.4D-21, 1.6D-35, 3.5D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.147964 1 N px 21 -1.147964 2 N px - 18 0.731505 2 N px 4 -0.731505 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.121881D+00 Symmetry=b1u - MO Center= -8.4D-18, 1.0D-17, 1.1D-15, r^2= 1.2D+00 + 4 -0.731505 1 N px 18 0.731505 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.047709D+00 Symmetry=b3g + MO Center= -1.5D-45, -1.1D-23, -3.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.760925 2 N pz 6 0.760925 1 N pz + 8 1.147964 1 N py 22 -1.147964 2 N py + 5 -0.731505 1 N py 19 0.731505 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.121881D+00 Symmetry=b1u + MO Center= 4.5D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.760925 1 N pz 20 0.760925 2 N pz 3 0.429776 1 N s 17 -0.429776 2 N s - 23 -0.303125 2 N pz 9 -0.303125 1 N pz - 26 0.226416 2 N d 0 12 -0.226416 1 N d 0 + 9 -0.303125 1 N pz 23 -0.303125 2 N pz + 12 -0.226416 1 N d 0 26 0.226416 2 N d 0 2 -0.198579 1 N s 16 0.198579 2 N s - + center of mass -------------- @@ -5298,10 +5604,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 30.945752336011 0.000000000000 0.000000000000 - 0.000000000000 30.945752336011 0.000000000000 + 30.945752262668 0.000000000000 0.000000000000 + 0.000000000000 30.945752262668 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -5309,30 +5615,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -7.577700 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.577700 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.677519 0.000000 15.469484 + + Parallel integral file used 2 records with 0 large values - Parallel integral file used 8 records with 0 large values - - - + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -5345,18 +5651,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.951433529202900 - MP2 Corr. energy: -0.310812059944900 - Total MP2 energy: -109.262245589147800 + Reference energy: -108.951433529390684 + MP2 Corr. energy: -0.310812059539078 + Total MP2 energy: -109.262245588929758 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -5378,7 +5684,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712590 + memory 26211692 Restarting from old vector in ./n2.t2 @@ -5387,56 +5693,107 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3126067705 -3.126D-01 1.208D-03 0.11 0.00 0.10 - 2 -0.3125763344 3.044D-05 1.805D-04 0.03 0.00 0.02 - 3 -0.3126038963 -2.756D-05 1.581D-05 0.03 0.00 0.02 - 4 -0.3126053176 -1.421D-06 6.267D-06 0.03 0.00 0.02 - 5 -0.3126083136 -2.996D-06 5.854D-06 0.03 0.00 0.02 - 6 -0.3126085386 -2.250D-07 1.497D-06 0.03 0.00 0.02 - 7 -0.3126085945 -5.596D-08 2.630D-07 0.03 0.00 0.02 - 8 -0.3126086026 -8.048D-09 5.297D-08 0.03 0.00 0.02 - 9 -0.3126086061 -3.527D-09 1.323D-08 0.03 0.00 0.02 - 10 -0.3126086068 -6.568D-10 4.280D-09 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3126067701 -3.126D-01 2.830D-03 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3125763342 3.044D-05 1.193D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3126035167 -2.718D-05 1.016D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3126052503 -1.734D-06 1.929D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3126081739 -2.924D-06 2.846D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3126085002 -3.263D-07 3.055D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3126085823 -8.209D-08 2.196D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3126086001 -1.781D-08 2.633D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3126086061 -5.960D-09 2.461D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3126086064 -3.023D-10 3.516D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.951433529202900 - CCSD corr. energy: -0.312608606771423 - Total CCSD energy: -109.264042135974300 + Reference energy: -108.951433529390684 + CCSD corr. energy: -0.312608606383621 + Total CCSD energy: -109.264042135774304 + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067190357321055 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.245418249062566 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.387606280082250 + Total SCS-CCSD energy: -109.339039809472936 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 10 0.02 0.02 0.02 0.02 0.00 - t2pm 10 0.01 0.01 0.01 0.01 0.00 - sxy 10 0.08 0.01 0.07 0.10 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 100 0.07 0.06 0.07 0.10 0.00 - idx2 100 0.04 0.04 0.04 0.05 0.00 - idx34 10 0.00 0.00 0.00 0.00 0.00 - ht2pm 10 0.01 0.01 0.01 0.01 0.00 - itm 10 0.09 0.09 0.09 0.09 0.00 - pdiis 10 0.00 0.00 0.00 0.00 0.00 - r_read 90 0.00 0.00 0.00 0.01 0.00 - Total 0.44 0.44 0.44 0.44 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.02 0.02 0.02 0.03 0.00 + pampt 10 0.05 0.05 0.05 0.05 0.00 + t2pm 10 0.09 0.09 0.09 0.09 0.00 + sxy 10 0.02 0.02 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 390 0.08 0.07 0.07 0.08 0.00 + idx2 390 0.11 0.11 0.11 0.11 0.00 + idx34 10 0.01 0.01 0.01 0.01 0.00 + ht2pm 10 0.06 0.06 0.06 0.06 0.00 + itm 10 0.19 0.19 0.19 0.19 0.00 + pdiis 10 0.01 0.01 0.01 0.01 0.00 + r_read 351 0.00 0.00 0.00 0.00 0.00 + Total 0.78 0.78 0.78 0.78 0.00 Reference energy -109.26404214 Saving state for ccsd with suffix numg ./n2.movecs ./n2.t2 - + Finite difference step 1.00000D-02 Use five point formula F NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -5461,7 +5818,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -5470,33 +5827,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 13.5s + Forming initial guess at 13.9s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 13.5s + Starting SCF solution at 13.9s @@ -5514,7 +5871,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 9140 No. of bits per label = 8 No. of bits per value = 64 @@ -5523,464 +5880,49 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9529133761 2.46D-02 1.19D-02 9.9 - 2 -108.9529579424 4.82D-04 2.00D-04 9.9 - 3 -108.9529579559 3.04D-08 1.78D-08 10.0 - 4 -108.9529579559 4.05D-10 2.21D-10 10.0 - movecs_lock 6 5 - movecs_lock 7 6 - movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 - movecs_lock 16 15 - movecs_lock 15 16 + 1 -108.9495489108 2.43D-02 1.17D-02 12.7 + 2 -108.9495928752 4.80D-04 2.07D-04 12.7 + 3 -108.9495928876 2.08D-07 8.62D-08 12.8 + 4 -108.9495928876 8.08D-10 3.44D-10 12.8 + movecs_lock 7 5 + movecs_lock 5 7 + movecs_lock 13 12 + movecs_lock 12 13 + movecs_lock 16 15 + movecs_lock 15 16 + movecs_lock 22 21 + movecs_lock 21 22 + movecs_lock 27 26 + movecs_lock 26 27 Final RHF results ------------------ - Total SCF energy = -108.952957955920 - One-electron energy = -193.931788953087 - Two-electron energy = 61.513672653109 - Nuclear repulsion energy = 23.465158344058 - - Time for solution = 0.1s + Total SCF energy = -108.949592887565 + One-electron energy = -193.318310078028 + Two-electron energy = 61.217142132523 + Nuclear repulsion energy = 23.151575057940 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - Final eigenvalues - ----------------- - - 1 - 1 -15.6888 - 2 -15.6855 - 3 -1.4658 - 4 -0.7765 - 5 -0.6051 - 6 -0.6051 - 7 -0.6256 - 8 0.1718 - 9 0.1718 - 10 0.5922 - 11 0.8228 - 12 0.8743 - 13 0.8743 - 14 0.9914 - 15 1.0494 - 16 1.0494 - 17 1.1332 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.568550D+01 Symmetry=b1u - MO Center= 3.9D-23, -3.3D-24, -1.6D-16, r^2= 3.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.708350 1 N s 15 -0.708350 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.465793D+00 Symmetry=ag - MO Center= -4.5D-20, 5.0D-22, 2.0D-17, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.334218 1 N s 16 0.334218 2 N s - 20 -0.216078 2 N pz 6 0.216078 1 N pz - 17 0.195941 2 N s 3 0.195941 1 N s - - Vector 4 Occ=2.000000D+00 E=-7.764794D-01 Symmetry=b1u - MO Center= -3.4D-20, 1.4D-21, 3.5D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.422162 1 N s 17 -0.422162 2 N s - 16 -0.328574 2 N s 2 0.328574 1 N s - 6 -0.214502 1 N pz 20 -0.214502 2 N pz - - Vector 5 Occ=2.000000D+00 E=-6.050563D-01 Symmetry=b2u - MO Center= 1.9D-35, 1.2D-19, -3.5D-18, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.425871 1 N py 19 0.425871 2 N py - 8 0.258552 1 N py 22 0.258552 2 N py - - Vector 6 Occ=2.000000D+00 E=-6.050563D-01 Symmetry=b3u - MO Center= -1.9D-17, -1.2D-33, 1.4D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.425871 1 N px 18 0.425871 2 N px - 7 0.258552 1 N px 21 0.258552 2 N px - - Vector 7 Occ=2.000000D+00 E=-6.255864D-01 Symmetry=ag - MO Center= 1.6D-19, -9.8D-22, 2.1D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.454435 1 N pz 20 -0.454435 2 N pz - 17 -0.329072 2 N s 3 -0.329072 1 N s - 9 0.214150 1 N pz 23 -0.214150 2 N pz - - Vector 8 Occ=0.000000D+00 E= 1.717725D-01 Symmetry=b2g - MO Center= -4.0D-18, 2.9D-33, 1.4D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.671137 1 N px 21 -0.671137 2 N px - 18 -0.428641 2 N px 4 0.428641 1 N px - - Vector 9 Occ=0.000000D+00 E= 1.717725D-01 Symmetry=b3g - MO Center= -4.9D-37, 6.6D-21, 1.3D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.671137 2 N py 8 -0.671137 1 N py - 5 -0.428641 1 N py 19 0.428641 2 N py - - Vector 10 Occ=0.000000D+00 E= 5.922429D-01 Symmetry=b1u - MO Center= -5.6D-19, 6.4D-25, -3.8D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.852953 1 N s 17 -3.852953 2 N s - 9 2.598879 1 N pz 23 2.598879 2 N pz - 16 -0.169599 2 N s 2 0.169599 1 N s - - Vector 11 Occ=0.000000D+00 E= 8.228218D-01 Symmetry=ag - MO Center= 1.8D-17, -1.3D-19, -6.9D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.940863 1 N pz 23 0.940863 2 N pz - 20 -0.463510 2 N pz 6 0.463510 1 N pz - 2 0.299197 1 N s 16 0.299197 2 N s - 15 0.156544 2 N s 1 0.156544 1 N s - - Vector 12 Occ=0.000000D+00 E= 8.742822D-01 Symmetry=b2u - MO Center= 1.6D-41, -7.1D-21, -7.8D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.644599 1 N py 19 0.644599 2 N py - 8 -0.620147 1 N py 22 -0.620147 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.742822D-01 Symmetry=b3u - MO Center= 5.5D-20, 2.1D-35, -1.5D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.644599 1 N px 18 0.644599 2 N px - 7 -0.620147 1 N px 21 -0.620147 2 N px - - Vector 14 Occ=0.000000D+00 E= 9.913818D-01 Symmetry=ag - MO Center= 2.3D-19, 7.9D-21, 4.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.039292 2 N s 2 1.039292 1 N s - 17 -0.934508 2 N s 3 -0.934508 1 N s - 15 0.427411 2 N s 1 0.427411 1 N s - 6 -0.266492 1 N pz 20 0.266492 2 N pz - 9 0.180868 1 N pz 23 -0.180868 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.049371D+00 Symmetry=b3g - MO Center= -4.8D-44, 5.9D-24, -2.7D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.152662 1 N py 22 -1.152662 2 N py - 19 0.732098 2 N py 5 -0.732098 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.049371D+00 Symmetry=b2g - MO Center= 1.4D-20, -9.2D-37, -6.3D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.152662 1 N px 21 -1.152662 2 N px - 18 0.732098 2 N px 4 -0.732098 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.133175D+00 Symmetry=b1u - MO Center= -8.4D-18, 1.0D-17, 1.2D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.758397 2 N pz 6 0.758397 1 N pz - 3 0.537514 1 N s 17 -0.537514 2 N s - 23 -0.245284 2 N pz 9 -0.245284 1 N pz - 26 0.228527 2 N d 0 12 -0.228527 1 N d 0 - 2 -0.212207 1 N s 16 0.212207 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 30.530818384913 0.000000000000 0.000000000000 - 0.000000000000 30.530818384913 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 - 2 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.558482 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -7.558482 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.672241 0.000000 15.262062 - - - Parallel integral file used 8 records with 0 large values - - - - Four-Index Transformation - ------------------------- - Number of basis functions: 28 - Number of shells: 12 - Number of occupied orbitals: 7 - Number of occ. correlated orbitals: 5 - Block length: 16 - Superscript MO index range: 3 - 7 - Subscript MO index range: 3 - 28 - MO coefficients read from: ./n2.movecs - Number of operator matrices in core: 30 - Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 - ------------------------------------------ - MP2 Energy (coupled cluster initial guess) - ------------------------------------------ - Reference energy: -108.952957955920300 - MP2 Corr. energy: -0.308517451143242 - Total MP2 energy: -109.261475407063600 - - - **************************************************************************** - the segmented parallel ccsd program: 8 nodes - **************************************************************************** - - - - - level of theory ccsd - number of core 2 - number of occupied 5 - number of virtual 21 - number of deleted 0 - total functions 28 - number of shells 12 - basis label 566 - - - - ***** ccsd parameters ***** - iprt = 0 - convi = 0.100E-07 - maxit = 20 - mxvec = 5 - memory 209712590 - Restarting from old vector in ./n2.t2 - - -------------------------------------------------------------------------- - iter correlation delta rms T2 Non-T2 Main - energy energy error ampl ampl Block - time time time -------------------------------------------------------------------------- - 1 -0.3108908889 -3.109D-01 4.198D-02 0.11 0.00 0.10 - 2 -0.3108334820 5.741D-05 1.574D-02 0.03 0.00 0.02 - 3 -0.3108882832 -5.480D-05 2.404D-03 0.03 0.00 0.02 - 4 -0.3109096811 -2.140D-05 5.707D-04 0.03 0.00 0.02 - 5 -0.3109092455 4.356D-07 8.511D-05 0.03 0.00 0.02 - 6 -0.3109138604 -4.615D-06 2.506D-05 0.03 0.00 0.02 - 7 -0.3109141056 -2.453D-07 6.746D-06 0.03 0.00 0.02 - 8 -0.3109146208 -5.152D-07 2.419D-06 0.03 0.00 0.02 - 9 -0.3109147566 -1.358D-07 7.476D-07 0.03 0.00 0.02 - 10 -0.3109148279 -7.129D-08 2.404D-07 0.03 0.00 0.02 - 11 -0.3109148455 -1.766D-08 6.028D-08 0.03 0.00 0.02 - 12 -0.3109148485 -2.965D-09 1.106D-08 0.04 0.00 0.02 - 13 -0.3109148494 -9.415D-10 3.142D-09 0.03 0.00 0.02 - *************converged************* -------------------------------------------------------------------------- - - ----------- - CCSD Energy - ----------- - Reference energy: -108.952957955920300 - CCSD corr. energy: -0.310914849446213 - Total CCSD energy: -109.263872805366500 - - routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 13 0.03 0.03 0.03 0.03 0.00 - t2pm 13 0.01 0.01 0.01 0.01 0.00 - sxy 13 0.09 0.01 0.08 0.13 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 130 0.09 0.08 0.10 0.14 0.00 - idx2 130 0.06 0.04 0.05 0.07 0.00 - idx34 13 0.00 0.00 0.00 0.00 0.00 - ht2pm 13 0.02 0.02 0.02 0.02 0.00 - itm 13 0.13 0.13 0.13 0.13 0.00 - pdiis 13 0.00 0.00 0.00 0.00 0.00 - r_read 120 0.01 0.00 0.01 0.01 0.00 - Total 0.55 0.55 0.55 0.55 0.00 - step 1 energy -109.26387281 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 28 - atoms = 2 - closed shells = 7 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./n2.movecs - output vectors = ./n2.movecs - use symmetry = T - symmetry adapt = T - lock orbitals = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - n cc-pvdz 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - - Forming initial guess at 14.4s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 14.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-08 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./n2.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -108.9495489107 2.43D-02 1.17D-02 10.7 - 2 -108.9495928750 4.80D-04 2.07D-04 10.7 - 3 -108.9495928874 2.08D-07 8.62D-08 10.7 - 4 -108.9495928874 8.08D-10 3.44D-10 10.8 - movecs_lock 6 5 - movecs_lock 7 6 - movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 - movecs_lock 16 15 - movecs_lock 15 16 - movecs_lock 22 21 - movecs_lock 21 22 - movecs_lock 27 26 - movecs_lock 26 27 - - - Final RHF results - ------------------ - - Total SCF energy = -108.949592887401 - One-electron energy = -193.318310024804 - Two-electron energy = 61.217142106715 - Nuclear repulsion energy = 23.151575030688 - - Time for solution = 0.2s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -6002,133 +5944,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0461 16 1.0461 17 1.1108 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.569047D+01 Symmetry=b1u - MO Center= -7.1D-23, 5.3D-24, -8.6D-17, r^2= 3.3D-01 + MO Center= 2.1D-23, -3.1D-23, 3.6D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.708269 1 N s 15 -0.708269 2 N s - + Vector 3 Occ=2.000000D+00 E=-1.454832D+00 Symmetry=ag - MO Center= 2.3D-34, -8.6D-34, 6.1D-18, r^2= 4.6D-01 + MO Center= 4.9D-21, 1.2D-20, 1.8D-17, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334466 1 N s 16 0.334466 2 N s 6 0.212502 1 N pz 20 -0.212502 2 N pz - 17 0.199812 2 N s 3 0.199812 1 N s - + 3 0.199812 1 N s 17 0.199812 2 N s + Vector 4 Occ=2.000000D+00 E=-7.812898D-01 Symmetry=b1u - MO Center= 3.5D-20, -1.4D-21, 1.3D-16, r^2= 1.3D+00 + MO Center= -5.9D-22, 3.3D-21, -8.5D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422659 1 N s 17 -0.422659 2 N s - 16 -0.330861 2 N s 2 0.330861 1 N s + 2 0.330861 1 N s 16 -0.330861 2 N s 6 -0.211536 1 N pz 20 -0.211536 2 N pz - - Vector 5 Occ=2.000000D+00 E=-5.988614D-01 Symmetry=b2u - MO Center= -1.6D-36, 1.3D-19, 8.7D-18, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.424753 1 N py 19 0.424753 2 N py - 8 0.261826 1 N py 22 0.261826 2 N py - - Vector 6 Occ=2.000000D+00 E=-5.988614D-01 Symmetry=b3u - MO Center= -1.8D-17, -1.2D-33, 1.2D-17, r^2= 9.2D-01 + + Vector 5 Occ=2.000000D+00 E=-5.988614D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, 5.0D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424753 1 N px 18 0.424753 2 N px 7 0.261826 1 N px 21 0.261826 2 N px - + + Vector 6 Occ=2.000000D+00 E=-5.988614D-01 Symmetry=b2u + MO Center= -5.2D-31, -3.8D-18, 3.6D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.424753 1 N py 19 0.424753 2 N py + 8 0.261826 1 N py 22 0.261826 2 N py + Vector 7 Occ=2.000000D+00 E=-6.242402D-01 Symmetry=ag - MO Center= -1.9D-19, 1.4D-20, -6.7D-17, r^2= 1.3D+00 + MO Center= 2.2D-20, 5.0D-20, 2.6D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454793 1 N pz 20 -0.454793 2 N pz 3 -0.325784 1 N s 17 -0.325784 2 N s 9 0.215936 1 N pz 23 -0.215936 2 N pz - + Vector 8 Occ=0.000000D+00 E= 1.639716D-01 Symmetry=b2g - MO Center= -4.8D-18, 2.9D-33, -5.6D-17, r^2= 1.4D+00 + MO Center= 3.3D-19, -3.2D-33, 9.4D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.658743 1 N px 21 -0.658743 2 N px - 18 -0.430373 2 N px 4 0.430373 1 N px - + 4 0.430373 1 N px 18 -0.430373 2 N px + Vector 9 Occ=0.000000D+00 E= 1.639716D-01 Symmetry=b3g - MO Center= 1.4D-37, -1.9D-21, -9.1D-18, r^2= 1.4D+00 + MO Center= 8.8D-34, -1.5D-18, -1.0D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.658743 1 N py 22 -0.658743 2 N py - 19 -0.430373 2 N py 5 0.430373 1 N py - + 5 0.430373 1 N py 19 -0.430373 2 N py + Vector 10 Occ=0.000000D+00 E= 5.869773D-01 Symmetry=b1u - MO Center= -2.1D-19, 5.1D-22, -1.1D-15, r^2= 3.2D+00 + MO Center= 1.6D-20, -3.4D-20, -3.3D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.673161 1 N s 17 -3.673161 2 N s 9 2.527401 1 N pz 23 2.527401 2 N pz 2 0.171587 1 N s 16 -0.171587 2 N s - + Vector 11 Occ=0.000000D+00 E= 8.284497D-01 Symmetry=ag - MO Center= 1.9D-17, -1.4D-19, 5.7D-16, r^2= 2.2D+00 + MO Center= 2.1D-18, 4.9D-18, 9.3D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.930716 2 N pz 9 -0.930716 1 N pz - 6 0.470532 1 N pz 20 -0.470532 2 N pz - 2 0.293300 1 N s 16 0.293300 2 N s - 15 0.153741 2 N s 1 0.153741 1 N s - - Vector 12 Occ=0.000000D+00 E= 8.783596D-01 Symmetry=b2u - MO Center= -2.3D-34, 6.7D-18, -9.5D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.649251 1 N py 19 0.649251 2 N py - 8 -0.620648 1 N py 22 -0.620648 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.783596D-01 Symmetry=b3u - MO Center= -2.1D-20, -4.1D-35, -5.9D-17, r^2= 1.8D+00 + 9 0.930716 1 N pz 23 -0.930716 2 N pz + 6 -0.470532 1 N pz 20 0.470532 2 N pz + 2 -0.293300 1 N s 16 -0.293300 2 N s + 1 -0.153741 1 N s 15 -0.153741 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.783596D-01 Symmetry=b3u + MO Center= 2.0D-21, 8.1D-33, -2.9D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649251 1 N px 18 0.649251 2 N px 7 -0.620648 1 N px 21 -0.620648 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.783596D-01 Symmetry=b2u + MO Center= -7.7D-32, 2.8D-18, 5.6D-38, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.649251 1 N py 19 0.649251 2 N py + 8 -0.620648 1 N py 22 -0.620648 2 N py + Vector 14 Occ=0.000000D+00 E= 9.897110D-01 Symmetry=ag - MO Center= 3.1D-19, -4.2D-18, 4.7D-16, r^2= 1.8D+00 + MO Center= -6.6D-19, -3.8D-18, 8.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.041101 1 N s 16 1.041101 2 N s 3 -0.936491 1 N s 17 -0.936491 2 N s 1 0.428153 1 N s 15 0.428153 2 N s 6 -0.260803 1 N pz 20 0.260803 2 N pz - 23 -0.179014 2 N pz 9 0.179014 1 N pz - - Vector 15 Occ=0.000000D+00 E= 1.046087D+00 Symmetry=b3g - MO Center= 2.2D-37, -2.5D-20, 2.3D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.143320 1 N py 22 -1.143320 2 N py - 19 0.730902 2 N py 5 -0.730902 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.046087D+00 Symmetry=b2g - MO Center= 6.1D-20, -1.3D-36, 1.9D-16, r^2= 2.0D+00 + 9 0.179014 1 N pz 23 -0.179014 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.046087D+00 Symmetry=b2g + MO Center= 9.7D-21, 7.4D-35, -8.9D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.143320 1 N px 21 -1.143320 2 N px - 18 0.730902 2 N px 4 -0.730902 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.110754D+00 Symmetry=b1u - MO Center= -8.4D-18, 1.0D-17, 1.6D-15, r^2= 1.2D+00 + 4 -0.730902 1 N px 18 0.730902 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.046087D+00 Symmetry=b3g + MO Center= 1.6D-35, -6.1D-20, -1.8D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.763174 2 N pz 6 0.763174 1 N pz - 23 -0.359304 2 N pz 9 -0.359304 1 N pz + 8 1.143320 1 N py 22 -1.143320 2 N py + 5 -0.730902 1 N py 19 0.730902 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.110754D+00 Symmetry=b1u + MO Center= 4.4D-18, -2.7D-17, 1.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.763174 1 N pz 20 0.763174 2 N pz + 9 -0.359304 1 N pz 23 -0.359304 2 N pz 3 0.327333 1 N s 17 -0.327333 2 N s - 26 0.224211 2 N d 0 12 -0.224211 1 N d 0 + 12 -0.224211 1 N d 0 26 0.224211 2 N d 0 2 -0.185826 1 N s 16 0.185826 2 N s - + center of mass -------------- @@ -6136,10 +6078,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.363486901108 0.000000000000 0.000000000000 - 0.000000000000 31.363486901108 0.000000000000 + 31.363486827272 0.000000000000 0.000000000000 + 0.000000000000 31.363486827272 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -6147,30 +6089,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -7.596731 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.596731 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.682505 0.000000 15.678305 + + Parallel integral file used 2 records with 0 large values - Parallel integral file used 8 records with 0 large values - - - + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -6183,18 +6125,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.949592887400900 - MP2 Corr. energy: -0.313134818238155 - Total MP2 energy: -109.262727705639000 + Reference energy: -108.949592887564961 + MP2 Corr. energy: -0.313134817826674 + Total MP2 energy: -109.262727705391640 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -6216,7 +6158,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712590 + memory 26211692 Restarting from old vector in ./n2.t2 @@ -6225,83 +6167,103 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3262225180 -3.262D-01 1.544D-01 0.11 0.00 0.10 - 2 -0.3053973283 2.083D-02 1.102D-01 0.03 0.00 0.02 - 3 -0.3132905774 -7.893D-03 1.820D-02 0.03 0.00 0.02 - 4 -0.3137091603 -4.186D-04 3.704D-03 0.03 0.00 0.02 - 5 -0.3142575432 -5.484D-04 1.618D-03 0.03 0.00 0.02 - 6 -0.3143125911 -5.505D-05 2.166D-04 0.03 0.00 0.02 - 7 -0.3143048702 7.721D-06 4.334D-06 0.03 0.00 0.02 - 8 -0.3143095421 -4.672D-06 2.687D-06 0.03 0.00 0.02 - 9 -0.3143093971 1.450D-07 5.108D-06 0.03 0.00 0.02 - 10 -0.3143103138 -9.167D-07 1.717D-06 0.03 0.00 0.02 - 11 -0.3143103052 8.600D-09 4.225D-07 0.03 0.00 0.02 - 12 -0.3143103605 -5.531D-08 1.747D-07 0.03 0.00 0.02 - 13 -0.3143103619 -1.392D-09 3.225D-08 0.03 0.00 0.02 - 14 -0.3143103637 -1.870D-09 8.203D-09 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3143075502 -3.143D-01 9.436D-03 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3141995346 1.080D-04 3.815D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3142933468 -9.381D-05 3.526D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3142987041 -5.357D-06 6.608D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3143088533 -1.015D-05 9.080D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3143099953 -1.142D-06 1.444D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3143102785 -2.832D-07 7.498D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3143103417 -6.322D-08 1.146D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3143103625 -2.076D-08 8.879D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3143103636 -1.104D-09 1.231D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 11 -0.3143103636 -2.176D-11 2.302D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.949592887400900 - CCSD corr. energy: -0.314310363736155 - Total CCSD energy: -109.263903251137000 + Reference energy: -108.949592887564961 + CCSD corr. energy: -0.314310363606273 + Total CCSD energy: -109.263903251171229 + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067436263954519 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.246874099651754 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.389733084826334 + Total SCS-CCSD energy: -109.339325972391293 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 14 0.03 0.03 0.03 0.03 0.00 - t2pm 14 0.01 0.01 0.01 0.01 0.00 - sxy 14 0.10 0.01 0.08 0.12 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 140 0.09 0.08 0.10 0.15 0.00 - idx2 140 0.06 0.05 0.06 0.07 0.00 - idx34 14 0.00 0.00 0.00 0.00 0.00 - ht2pm 14 0.02 0.02 0.02 0.02 0.00 - itm 14 0.14 0.14 0.14 0.14 0.00 - pdiis 14 0.00 0.00 0.00 0.00 0.00 - r_read 130 0.01 0.00 0.01 0.01 0.00 - Total 0.58 0.58 0.58 0.58 0.00 - step -1 energy -109.26390325 - gradient 0.001522 - - - CCSD ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 n 0.000000 0.000000 -1.051172 0.000000 0.000000 0.001076 - 2 n 0.000000 0.000000 1.051172 0.000000 0.000000 -0.001076 - - - - Deleting state for ccsd with suffix numg - ./n2.movecs - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -109.26404214 -7.6D-04 0.00108 0.00108 0.00946 0.01639 15.4 - - - - - 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 1.11251 -0.00108 - + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.03 0.03 0.03 0.03 0.00 + pampt 11 0.06 0.06 0.06 0.06 0.00 + t2pm 11 0.10 0.10 0.10 0.10 0.00 + sxy 11 0.02 0.02 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 429 0.08 0.08 0.08 0.08 0.00 + idx2 429 0.11 0.11 0.12 0.12 0.00 + idx34 11 0.01 0.01 0.01 0.01 0.00 + ht2pm 11 0.06 0.06 0.06 0.06 0.00 + itm 11 0.21 0.21 0.21 0.21 0.00 + pdiis 11 0.01 0.01 0.01 0.01 0.00 + r_read 390 0.00 0.00 0.00 0.00 0.00 + Total 0.84 0.84 0.84 0.84 0.00 + step 1 energy -109.26390325 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -6326,7 +6288,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -6335,33 +6297,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 15.5s + Forming initial guess at 15.3s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 15.5s + Starting SCF solution at 15.3s @@ -6379,7 +6341,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 9140 No. of bits per label = 8 No. of bits per value = 64 @@ -6388,42 +6350,547 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9513443690 1.28D-03 6.19D-04 11.4 - 2 -108.9513444913 3.43D-07 2.13D-07 11.5 - 3 -108.9513444913 1.49D-10 7.08D-11 11.5 - movecs_lock 7 5 - movecs_lock 5 7 - movecs_lock 13 12 - movecs_lock 12 13 + 1 -108.9529133763 2.46D-02 1.19D-02 14.0 + 2 -108.9529579426 4.82D-04 2.00D-04 14.0 + 3 -108.9529579561 3.04D-08 1.78D-08 14.1 + 4 -108.9529579561 4.05D-10 2.21D-10 14.1 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 22 21 + movecs_lock 21 22 Final RHF results ------------------ - Total SCF energy = -108.951344491341 - One-electron energy = -193.607188741259 - Two-electron energy = 61.356771942909 - Nuclear repulsion energy = 23.299072307008 - - Time for solution = 0.1s + Total SCF energy = -108.952957956092 + One-electron energy = -193.931789007695 + Two-electron energy = 61.513672679551 + Nuclear repulsion energy = 23.465158372053 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + + Final eigenvalues + ----------------- - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u + 1 + 1 -15.6888 + 2 -15.6855 + 3 -1.4658 + 4 -0.7765 + 5 -0.6051 + 6 -0.6051 + 7 -0.6256 + 8 0.1718 + 9 0.1718 + 10 0.5922 + 11 0.8228 + 12 0.8743 + 13 0.8743 + 14 0.9914 + 15 1.0494 + 16 1.0494 + 17 1.1332 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.568550D+01 Symmetry=b1u + MO Center= -1.2D-23, 1.7D-23, -5.2D-18, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.708350 1 N s 15 -0.708350 2 N s + + Vector 3 Occ=2.000000D+00 E=-1.465793D+00 Symmetry=ag + MO Center= -1.4D-20, -3.3D-20, 2.0D-17, r^2= 4.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.334218 1 N s 16 0.334218 2 N s + 6 0.216078 1 N pz 20 -0.216078 2 N pz + 3 0.195941 1 N s 17 0.195941 2 N s + + Vector 4 Occ=2.000000D+00 E=-7.764794D-01 Symmetry=b1u + MO Center= 7.0D-21, -2.4D-20, -7.3D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.422162 1 N s 17 -0.422162 2 N s + 2 0.328574 1 N s 16 -0.328574 2 N s + 6 -0.214502 1 N pz 20 -0.214502 2 N pz + + Vector 5 Occ=2.000000D+00 E=-6.050563D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.3D-30, -3.5D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.425871 1 N px 18 0.425871 2 N px + 7 0.258552 1 N px 21 0.258552 2 N px + + Vector 6 Occ=2.000000D+00 E=-6.050563D-01 Symmetry=b2u + MO Center= -5.3D-31, -3.7D-18, 8.7D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.425871 1 N py 19 0.425871 2 N py + 8 0.258552 1 N py 22 0.258552 2 N py + + Vector 7 Occ=2.000000D+00 E=-6.255864D-01 Symmetry=ag + MO Center= 2.3D-33, -1.7D-33, -7.7D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.454435 1 N pz 20 -0.454435 2 N pz + 3 -0.329072 1 N s 17 -0.329072 2 N s + 9 0.214150 1 N pz 23 -0.214150 2 N pz + + Vector 8 Occ=0.000000D+00 E= 1.717725D-01 Symmetry=b2g + MO Center= 2.6D-19, -3.1D-33, -2.3D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.671137 1 N px 21 -0.671137 2 N px + 4 0.428641 1 N px 18 -0.428641 2 N px + + Vector 9 Occ=0.000000D+00 E= 1.717725D-01 Symmetry=b3g + MO Center= 9.1D-34, -1.3D-18, 9.3D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.671137 1 N py 22 -0.671137 2 N py + 5 0.428641 1 N py 19 -0.428641 2 N py + + Vector 10 Occ=0.000000D+00 E= 5.922429D-01 Symmetry=b1u + MO Center= 5.5D-20, -1.2D-19, -2.0D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.852953 1 N s 17 -3.852953 2 N s + 9 2.598879 1 N pz 23 2.598879 2 N pz + 2 0.169599 1 N s 16 -0.169599 2 N s + + Vector 11 Occ=0.000000D+00 E= 8.228218D-01 Symmetry=ag + MO Center= 2.1D-18, 4.9D-18, 8.3D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.940863 1 N pz 23 -0.940863 2 N pz + 6 -0.463510 1 N pz 20 0.463510 2 N pz + 2 -0.299197 1 N s 16 -0.299197 2 N s + 1 -0.156544 1 N s 15 -0.156544 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.742822D-01 Symmetry=b3u + MO Center= 5.2D-21, -1.3D-31, -4.3D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644599 1 N px 18 0.644599 2 N px + 7 -0.620147 1 N px 21 -0.620147 2 N px + + Vector 13 Occ=0.000000D+00 E= 8.742822D-01 Symmetry=b2u + MO Center= -5.6D-32, 2.7D-18, 5.2D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644599 1 N py 19 0.644599 2 N py + 8 -0.620147 1 N py 22 -0.620147 2 N py + + Vector 14 Occ=0.000000D+00 E= 9.913818D-01 Symmetry=ag + MO Center= -6.7D-19, -3.8D-18, 5.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.039292 1 N s 16 1.039292 2 N s + 3 -0.934508 1 N s 17 -0.934508 2 N s + 1 0.427411 1 N s 15 0.427411 2 N s + 6 -0.266492 1 N pz 20 0.266492 2 N pz + 9 0.180868 1 N pz 23 -0.180868 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.049371D+00 Symmetry=b2g + MO Center= 1.2D-23, -1.4D-42, 6.6D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.152662 1 N px 21 -1.152662 2 N px + 4 -0.732098 1 N px 18 0.732098 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.049371D+00 Symmetry=b3g + MO Center= -1.4D-35, 6.3D-20, 4.5D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.152662 1 N py 22 -1.152662 2 N py + 5 -0.732098 1 N py 19 0.732098 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.133175D+00 Symmetry=b1u + MO Center= 4.5D-18, -2.8D-17, 1.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.758397 1 N pz 20 0.758397 2 N pz + 3 0.537514 1 N s 17 -0.537514 2 N s + 9 -0.245284 1 N pz 23 -0.245284 2 N pz + 12 -0.228527 1 N d 0 26 0.228527 2 N d 0 + 2 -0.212207 1 N s 16 0.212207 2 N s + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 30.530818312064 0.000000000000 0.000000000000 + 0.000000000000 30.530818312064 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 + 2 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 14.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -7.558482 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -7.558482 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -8.672241 0.000000 15.262062 + + + Parallel integral file used 2 records with 0 large values + + + + Four-Index Transformation + ------------------------- + Number of basis functions: 28 + Number of shells: 12 + Number of occupied orbitals: 7 + Number of occ. correlated orbitals: 5 + Block length: 16 + Superscript MO index range: 3 - 7 + Subscript MO index range: 3 - 28 + MO coefficients read from: ./n2.movecs + Number of operator matrices in core: 30 + Half-transformed integrals produced + + Pass: 1 Index range: 3 - 7 Time: 0.13 + ------------------------------------------ + MP2 Energy (coupled cluster initial guess) + ------------------------------------------ + Reference energy: -108.952957956091538 + MP2 Corr. energy: -0.308517450741605 + Total MP2 energy: -109.261475406833142 + + + **************************************************************************** + the segmented parallel ccsd program: 2 nodes + **************************************************************************** + + + + + level of theory ccsd + number of core 2 + number of occupied 5 + number of virtual 21 + number of deleted 0 + total functions 28 + number of shells 12 + basis label 566 + + + + ***** ccsd parameters ***** + iprt = 0 + convi = 0.100E-07 + maxit = 20 + mxvec = 5 + memory 26211692 + Restarting from old vector in ./n2.t2 + + +------------------------------------------------------------------------- + iter correlation delta rms T2 Non-T2 Main + energy energy error ampl ampl Block + time time time +------------------------------------------------------------------------- + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3109248716 -3.109D-01 9.379D-03 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3110180824 -9.321D-05 4.069D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3109317222 8.636D-05 3.202D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3109255127 6.209D-06 6.177D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3109162090 9.304D-06 9.180D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3109151895 1.020D-06 8.692D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3109149252 2.642D-07 6.807D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3109148694 5.585D-08 5.515D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3109148506 1.884D-08 7.653D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3109148496 9.106D-10 1.107D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 11 -0.3109148496 4.665D-11 1.976D-09 0.06 0.00 0.02 + *************converged************* +------------------------------------------------------------------------- + + ----------- + CCSD Energy + ----------- + Reference energy: -108.952957956091538 + CCSD corr. energy: -0.310914849600263 + Total CCSD energy: -109.263872805691804 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.066942261974013 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.243972587626250 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.385489942315972 + Total SCS-CCSD energy: -109.338447898407523 + + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.03 0.03 0.03 0.03 0.00 + pampt 11 0.06 0.06 0.06 0.06 0.00 + t2pm 11 0.10 0.10 0.10 0.10 0.00 + sxy 11 0.02 0.02 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 429 0.08 0.08 0.08 0.08 0.00 + idx2 429 0.11 0.11 0.12 0.12 0.00 + idx34 11 0.01 0.01 0.01 0.01 0.00 + ht2pm 11 0.06 0.06 0.06 0.06 0.00 + itm 11 0.21 0.21 0.21 0.21 0.00 + pdiis 11 0.01 0.01 0.01 0.01 0.00 + r_read 390 0.00 0.00 0.00 0.00 0.00 + Total 0.83 0.83 0.83 0.83 0.00 + step -1 energy -109.26387281 + gradient -0.001522 + + + CCSD ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 n 0.000000 0.000000 -1.051172 0.000000 0.000000 0.001076 + 2 n 0.000000 0.000000 1.051172 0.000000 0.000000 -0.001076 + + + + Deleting state for ccsd with suffix numg + ./n2.movecs + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -109.26404214 -7.6D-04 0.00108 0.00108 0.00946 0.01639 16.6 + + + + + 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 1.11251 -0.00108 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 28 + atoms = 2 + closed shells = 7 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./n2.movecs + output vectors = ./n2.movecs + use symmetry = T + symmetry adapt = T + lock orbitals = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n cc-pvdz 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 1 + b1g 1 + b1u 7 + b2g 3 + b2u 3 + b3g 3 + b3u 3 + + + Forming initial guess at 16.6s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + + + Starting SCF solution at 16.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-08 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./n2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 9140 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -108.9513443700 1.28D-03 6.19D-04 15.3 + 2 -108.9513444923 3.43D-07 2.13D-07 15.3 + 3 -108.9513444923 1.49D-10 7.08D-11 15.3 + movecs_lock 7 5 + movecs_lock 5 7 + movecs_lock 9 8 + movecs_lock 8 9 + movecs_lock 13 12 + movecs_lock 12 13 + movecs_lock 16 15 + movecs_lock 15 16 + movecs_lock 22 21 + movecs_lock 21 22 + movecs_lock 27 26 + movecs_lock 26 27 + + + Final RHF results + ------------------ + + Total SCF energy = -108.951344492324 + One-electron energy = -193.607188941794 + Two-electron energy = 61.356772039912 + Nuclear repulsion energy = 23.299072409558 + + Time for solution = 0.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -6445,133 +6912,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0476 16 1.0476 17 1.1213 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.568812D+01 Symmetry=b1u - MO Center= -1.9D-23, 1.5D-24, 3.8D-17, r^2= 3.3D-01 + MO Center= 5.7D-24, -8.4D-24, 3.0D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.708306 1 N s 15 -0.708306 2 N s - + Vector 3 Occ=2.000000D+00 E=-1.460012D+00 Symmetry=ag - MO Center= 5.7D-18, 2.3D-19, 3.9D-17, r^2= 4.5D-01 + MO Center= -8.6D-21, -2.0D-20, -2.6D-18, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.334354 2 N s 2 0.334354 1 N s + 2 0.334354 1 N s 16 0.334354 2 N s 6 0.214200 1 N pz 20 -0.214200 2 N pz 3 0.197972 1 N s 17 0.197972 2 N s - + Vector 4 Occ=2.000000D+00 E=-7.790180D-01 Symmetry=b1u - MO Center= 1.8D-21, -7.2D-23, -7.7D-17, r^2= 1.3D+00 + MO Center= 3.1D-21, -1.0D-20, -2.2D-19, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422426 1 N s 17 -0.422426 2 N s 2 0.329782 1 N s 16 -0.329782 2 N s - 20 -0.212946 2 N pz 6 -0.212946 1 N pz - - Vector 5 Occ=2.000000D+00 E=-6.017754D-01 Symmetry=b2u - MO Center= 8.4D-36, 1.2D-19, 3.5D-18, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.425277 1 N py 19 0.425277 2 N py - 8 0.260285 1 N py 22 0.260285 2 N py - - Vector 6 Occ=2.000000D+00 E=-6.017754D-01 Symmetry=b3u - MO Center= -1.9D-17, -1.2D-33, 3.8D-17, r^2= 9.2D-01 + 6 -0.212946 1 N pz 20 -0.212946 2 N pz + + Vector 5 Occ=2.000000D+00 E=-6.017754D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, -5.6D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.425277 1 N px 18 0.425277 2 N px 7 0.260285 1 N px 21 0.260285 2 N px - + + Vector 6 Occ=2.000000D+00 E=-6.017754D-01 Symmetry=b2u + MO Center= -5.2D-31, -3.8D-18, 8.7D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.425277 1 N py 19 0.425277 2 N py + 8 0.260285 1 N py 22 0.260285 2 N py + Vector 7 Occ=2.000000D+00 E=-6.248847D-01 Symmetry=ag - MO Center= -1.0D-20, 7.4D-22, -6.1D-18, r^2= 1.3D+00 + MO Center= 3.8D-20, 8.7D-20, -4.7D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454624 1 N pz 20 -0.454624 2 N pz - 17 -0.327357 2 N s 3 -0.327357 1 N s + 3 -0.327357 1 N s 17 -0.327357 2 N s 9 0.215088 1 N pz 23 -0.215088 2 N pz - + Vector 8 Occ=0.000000D+00 E= 1.676482D-01 Symmetry=b2g - MO Center= -4.4D-18, 2.9D-33, 1.9D-17, r^2= 1.4D+00 + MO Center= 2.9D-19, -3.2D-33, -3.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.664542 1 N px 21 -0.664542 2 N px - 18 -0.429567 2 N px 4 0.429567 1 N px - + 4 0.429567 1 N px 18 -0.429567 2 N px + Vector 9 Occ=0.000000D+00 E= 1.676482D-01 Symmetry=b3g - MO Center= -3.3D-37, 4.3D-21, 2.5D-16, r^2= 1.4D+00 + MO Center= 8.9D-34, -1.4D-18, -1.0D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.664542 2 N py 8 -0.664542 1 N py - 5 -0.429567 1 N py 19 0.429567 2 N py - + 8 0.664542 1 N py 22 -0.664542 2 N py + 5 0.429567 1 N py 19 -0.429567 2 N py + Vector 10 Occ=0.000000D+00 E= 5.895391D-01 Symmetry=b1u - MO Center= -3.5D-19, 7.2D-27, -8.1D-16, r^2= 3.2D+00 + MO Center= 3.4D-20, -7.5D-20, -3.3D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.757696 1 N s 17 -3.757696 2 N s 9 2.561373 1 N pz 23 2.561373 2 N pz 2 0.170623 1 N s 16 -0.170623 2 N s - + Vector 11 Occ=0.000000D+00 E= 8.257753D-01 Symmetry=ag - MO Center= 1.9D-17, -1.4D-19, -5.8D-16, r^2= 2.2D+00 + MO Center= 2.1D-18, 4.9D-18, -4.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.935453 1 N pz 23 -0.935453 2 N pz 6 -0.467180 1 N pz 20 0.467180 2 N pz 2 -0.296220 1 N s 16 -0.296220 2 N s 1 -0.155124 1 N s 15 -0.155124 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.764507D-01 Symmetry=b2u - MO Center= -2.5D-34, 7.2D-18, -7.8D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.647061 1 N py 19 0.647061 2 N py - 8 -0.620410 1 N py 22 -0.620410 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.764507D-01 Symmetry=b3u - MO Center= -4.4D-18, -1.1D-35, 1.6D-17, r^2= 1.8D+00 + + Vector 12 Occ=0.000000D+00 E= 8.764507D-01 Symmetry=b3u + MO Center= 1.8D-21, -5.9D-32, 1.2D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647061 1 N px 18 0.647061 2 N px 7 -0.620410 1 N px 21 -0.620410 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.764507D-01 Symmetry=b2u + MO Center= -6.7D-32, 2.7D-18, 3.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.647061 1 N py 19 0.647061 2 N py + 8 -0.620410 1 N py 22 -0.620410 2 N py + Vector 14 Occ=0.000000D+00 E= 9.904882D-01 Symmetry=ag - MO Center= 2.8D-19, -4.1D-18, -1.2D-15, r^2= 1.8D+00 + MO Center= -6.7D-19, -3.8D-18, -6.7D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.040211 1 N s 16 1.040211 2 N s - 17 -0.935555 2 N s 3 -0.935555 1 N s + 3 -0.935555 1 N s 17 -0.935555 2 N s 1 0.427786 1 N s 15 0.427786 2 N s - 20 0.263559 2 N pz 6 -0.263559 1 N pz + 6 -0.263559 1 N pz 20 0.263559 2 N pz 9 0.180009 1 N pz 23 -0.180009 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.047622D+00 Symmetry=b3g - MO Center= -9.1D-39, 1.1D-21, 1.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.147718 1 N py 22 -1.147718 2 N py - 19 0.731473 2 N py 5 -0.731473 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.047622D+00 Symmetry=b2g - MO Center= 2.2D-20, -2.1D-36, 2.4D-17, r^2= 2.0D+00 + + Vector 15 Occ=0.000000D+00 E= 1.047622D+00 Symmetry=b2g + MO Center= 5.5D-24, -1.5D-45, -5.0D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.147718 1 N px 21 -1.147718 2 N px - 18 0.731473 2 N px 4 -0.731473 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.121292D+00 Symmetry=b1u - MO Center= -8.4D-18, 1.0D-17, 1.2D-15, r^2= 1.2D+00 + 4 -0.731473 1 N px 18 0.731473 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.047622D+00 Symmetry=b3g + MO Center= 8.0D-37, -3.3D-21, 2.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.761050 2 N pz 6 0.761050 1 N pz + 8 1.147718 1 N py 22 -1.147718 2 N py + 5 -0.731473 1 N py 19 0.731473 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.121292D+00 Symmetry=b1u + MO Center= 4.5D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.761050 1 N pz 20 0.761050 2 N pz 3 0.424260 1 N s 17 -0.424260 2 N s - 23 -0.306119 2 N pz 9 -0.306119 1 N pz - 26 0.226303 2 N d 0 12 -0.226303 1 N d 0 + 9 -0.306119 1 N pz 23 -0.306119 2 N pz + 12 -0.226303 1 N d 0 26 0.226303 2 N d 0 2 -0.197886 1 N s 16 0.197886 2 N s - + center of mass -------------- @@ -6579,10 +7046,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 30.967644006850 0.000000000000 0.000000000000 - 0.000000000000 30.967644006850 0.000000000000 + 30.967643734246 0.000000000000 0.000000000000 + 0.000000000000 30.967643734246 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -6590,30 +7057,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - + 1 0 0 1 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.578706 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.578706 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.677788 0.000000 15.480427 + + Parallel integral file used 2 records with 0 large values - Parallel integral file used 8 records with 0 large values - - - + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -6626,18 +7093,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.951344491341300 - MP2 Corr. energy: -0.310933468274826 - Total MP2 energy: -109.262277959616200 + Reference energy: -108.951344492323841 + MP2 Corr. energy: -0.310933466760931 + Total MP2 energy: -109.262277959084770 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -6659,7 +7126,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712747 + memory 26211876 Restarting from old vector in ./n2.t2 @@ -6668,40 +7135,83 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3126975406 -3.127D-01 2.112D-04 0.11 0.00 0.10 - 2 -0.3126922394 5.301D-06 3.172D-05 0.03 0.00 0.02 - 3 -0.3126970474 -4.808D-06 2.419D-06 0.03 0.00 0.02 - 4 -0.3126972969 -2.495D-07 9.878D-07 0.03 0.00 0.02 - 5 -0.3126978219 -5.250D-07 1.019D-06 0.03 0.00 0.02 - 6 -0.3126978611 -3.920D-08 2.617D-07 0.03 0.00 0.02 - 7 -0.3126978710 -9.844D-09 4.552D-08 0.03 0.00 0.02 - 8 -0.3126978724 -1.416D-09 9.271D-09 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3126975396 -3.127D-01 4.947D-04 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3126922383 5.301D-06 2.074D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3126969804 -4.742D-06 1.772D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3126972842 -3.037D-07 3.369D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3126977964 -5.122D-07 4.840D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3126978533 -5.694D-08 6.258D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3126978677 -1.441D-08 3.766D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3126978709 -3.135D-09 4.653D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.951344491341300 - CCSD corr. energy: -0.312697872372376 - Total CCSD energy: -109.264042363713700 + Reference energy: -108.951344492323841 + CCSD corr. energy: -0.312697870878064 + Total CCSD energy: -109.264042363201909 + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067203342495847 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.245494528382217 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.387717828065723 + Total SCS-CCSD energy: -109.339062320389559 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.05 0.05 0.05 0.05 0.00 - pampt 8 0.02 0.02 0.02 0.02 0.00 - t2pm 8 0.01 0.01 0.01 0.01 0.00 - sxy 8 0.06 0.01 0.05 0.09 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 80 0.05 0.05 0.06 0.08 0.00 - idx2 80 0.03 0.02 0.03 0.04 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.02 0.02 0.02 0.02 0.00 + pampt 8 0.04 0.04 0.04 0.04 0.00 + t2pm 8 0.07 0.07 0.07 0.07 0.00 + sxy 8 0.02 0.01 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 312 0.06 0.05 0.06 0.06 0.00 + idx2 312 0.08 0.08 0.08 0.08 0.00 idx34 8 0.00 0.00 0.00 0.00 0.00 - ht2pm 8 0.01 0.01 0.01 0.01 0.00 - itm 8 0.07 0.07 0.07 0.07 0.00 - pdiis 8 0.00 0.00 0.00 0.00 0.00 - r_read 70 0.00 0.00 0.00 0.00 0.00 - Total 0.37 0.37 0.37 0.37 0.00 + ht2pm 8 0.04 0.04 0.04 0.04 0.00 + itm 8 0.15 0.15 0.15 0.15 0.00 + pdiis 8 0.01 0.01 0.01 0.01 0.00 + r_read 273 0.00 0.00 0.00 0.00 0.00 + Total 0.65 0.65 0.65 0.65 0.00 Line search: step= 1.00 grad=-8.0D-07 hess= 5.7D-07 energy= -109.264042 mode=downhill new step= 0.70 predicted energy= -109.264042 @@ -6709,54 +7219,54 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 n 7.0000 0.00000000 0.00000000 -0.55639393 - 2 n 7.0000 0.00000000 0.00000000 0.55639393 - + 1 n 7.0000 0.00000000 0.00000000 -0.55639386 + 2 n 7.0000 0.00000000 0.00000000 0.55639386 + Atomic Mass ----------- - + n 14.003070 + - - Effective nuclear repulsion energy (a.u.) 23.3015528606 + Effective nuclear repulsion energy (a.u.) 23.3015560321 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + NWChem Numerical Gradients Module --------------------------------- - - + + No. of totally-symmetric internal modes = 1 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -6781,7 +7291,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -6790,33 +7300,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 16.3s + Forming initial guess at 17.8s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 16.3s + Starting SCF solution at 17.8s @@ -6834,7 +7344,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 9140 No. of bits per label = 8 No. of bits per value = 64 @@ -6843,51 +7353,45 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9513713835 3.87D-04 1.86D-04 12.0 - 2 -108.9513713946 1.02D-07 5.90D-08 12.1 - 3 -108.9513713946 2.35D-10 1.22D-10 12.1 - movecs_lock 6 5 - movecs_lock 7 6 - movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 - movecs_lock 13 12 - movecs_lock 12 13 - movecs_lock 16 15 - movecs_lock 15 16 - movecs_lock 22 21 - movecs_lock 21 22 - movecs_lock 27 26 - movecs_lock 26 27 + 1 -108.9513714177 3.87D-04 1.86D-04 16.4 + 2 -108.9513714288 1.02D-07 5.91D-08 16.4 + 3 -108.9513714288 2.35D-10 1.22D-10 16.4 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 16 15 + movecs_lock 15 16 + movecs_lock 27 26 + movecs_lock 26 27 Final RHF results ------------------ - Total SCF energy = -108.951371394635 - One-electron energy = -193.612042126259 - Two-electron energy = 61.359117871007 - Nuclear repulsion energy = 23.301552860617 - - Time for solution = 0.1s + Total SCF energy = -108.951371428800 + One-electron energy = -193.612048331229 + Two-electron energy = 61.359120870313 + Nuclear repulsion energy = 23.301556032115 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -6909,133 +7413,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0476 16 1.0476 17 1.1215 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.568808D+01 Symmetry=b1u - MO Center= -1.9D-23, 1.4D-24, 1.4D-16, r^2= 3.3D-01 + MO Center= 5.5D-24, -8.0D-24, -3.4D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.708307 2 N s 1 0.708307 1 N s - + 1 0.708307 1 N s 15 -0.708307 2 N s + Vector 3 Occ=2.000000D+00 E=-1.460099D+00 Symmetry=ag - MO Center= -7.1D-22, 8.0D-24, -5.8D-17, r^2= 4.5D-01 + MO Center= -8.7D-21, -2.0D-20, 3.0D-18, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334352 1 N s 16 0.334352 2 N s 6 0.214228 1 N pz 20 -0.214228 2 N pz - 17 0.197941 2 N s 3 0.197941 1 N s - + 3 0.197941 1 N s 17 0.197941 2 N s + Vector 4 Occ=2.000000D+00 E=-7.789799D-01 Symmetry=b1u - MO Center= -2.0D-38, 1.3D-37, -6.4D-17, r^2= 1.3D+00 + MO Center= 3.1D-21, -1.0D-20, -1.3D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422422 1 N s 17 -0.422422 2 N s - 16 -0.329764 2 N s 2 0.329764 1 N s + 2 0.329764 1 N s 16 -0.329764 2 N s 6 -0.212970 1 N pz 20 -0.212970 2 N pz - - Vector 5 Occ=2.000000D+00 E=-6.018244D-01 Symmetry=b2u - MO Center= 8.6D-36, 1.2D-19, 1.7D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.425286 1 N py 19 0.425286 2 N py - 8 0.260259 1 N py 22 0.260259 2 N py - - Vector 6 Occ=2.000000D+00 E=-6.018244D-01 Symmetry=b3u - MO Center= -1.9D-17, -1.2D-33, 8.7D-18, r^2= 9.2D-01 + + Vector 5 Occ=2.000000D+00 E=-6.018244D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, -1.4D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.425286 1 N px 18 0.425286 2 N px 7 0.260259 1 N px 21 0.260259 2 N px - + + Vector 6 Occ=2.000000D+00 E=-6.018244D-01 Symmetry=b2u + MO Center= -5.2D-31, -3.8D-18, 1.0D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.425286 1 N py 19 0.425286 2 N py + 8 0.260259 1 N py 22 0.260259 2 N py + Vector 7 Occ=2.000000D+00 E=-6.248954D-01 Symmetry=ag - MO Center= -7.7D-21, 6.9D-22, 1.4D-17, r^2= 1.3D+00 + MO Center= 3.8D-20, 8.7D-20, 1.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454621 1 N pz 20 -0.454621 2 N pz 3 -0.327383 1 N s 17 -0.327383 2 N s 9 0.215074 1 N pz 23 -0.215074 2 N pz - - Vector 8 Occ=0.000000D+00 E= 1.677099D-01 Symmetry=b2g - MO Center= -4.4D-18, 2.9D-33, 1.7D-17, r^2= 1.4D+00 + + Vector 8 Occ=0.000000D+00 E= 1.677100D-01 Symmetry=b2g + MO Center= 2.9D-19, -3.2D-33, 6.7D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.664640 1 N px 21 -0.664640 2 N px - 18 -0.429553 2 N px 4 0.429553 1 N px - - Vector 9 Occ=0.000000D+00 E= 1.677099D-01 Symmetry=b3g - MO Center= -2.6D-39, 3.4D-23, -5.4D-17, r^2= 1.4D+00 + 4 0.429553 1 N px 18 -0.429553 2 N px + + Vector 9 Occ=0.000000D+00 E= 1.677100D-01 Symmetry=b3g + MO Center= 8.9D-34, -1.4D-18, 4.9D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.664640 1 N py 22 -0.664640 2 N py - 19 -0.429553 2 N py 5 0.429553 1 N py - + 5 0.429553 1 N py 19 -0.429553 2 N py + Vector 10 Occ=0.000000D+00 E= 5.895809D-01 Symmetry=b1u - MO Center= -3.5D-19, 6.5D-24, 1.4D-16, r^2= 3.2D+00 + MO Center= 3.5D-20, -7.6D-20, 3.6D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.759118 1 N s 17 -3.759118 2 N s - 9 2.561939 1 N pz 23 2.561939 2 N pz + 3 3.759120 1 N s 17 -3.759120 2 N s + 9 2.561940 1 N pz 23 2.561940 2 N pz 2 0.170607 1 N s 16 -0.170607 2 N s - + Vector 11 Occ=0.000000D+00 E= 8.257307D-01 Symmetry=ag - MO Center= 1.9D-17, -1.4D-19, -6.9D-17, r^2= 2.2D+00 + MO Center= 2.1D-18, 4.9D-18, 9.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.935534 1 N pz 23 0.935534 2 N pz - 6 0.467124 1 N pz 20 -0.467124 2 N pz - 2 0.296267 1 N s 16 0.296267 2 N s - 15 0.155146 2 N s 1 0.155146 1 N s - - Vector 12 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b2u - MO Center= -2.5D-34, 6.7D-18, -2.7D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.647024 1 N py 19 0.647024 2 N py - 8 -0.620406 1 N py 22 -0.620406 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b3u - MO Center= -1.7D-19, -1.0D-35, -2.0D-17, r^2= 1.8D+00 + 9 0.935534 1 N pz 23 -0.935534 2 N pz + 6 -0.467124 1 N pz 20 0.467124 2 N pz + 2 -0.296267 1 N s 16 -0.296267 2 N s + 1 -0.155146 1 N s 15 -0.155146 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b3u + MO Center= 1.8D-21, -6.0D-32, -3.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647024 1 N px 18 0.647024 2 N px 7 -0.620406 1 N px 21 -0.620406 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b2u + MO Center= -6.7D-32, 2.7D-18, 2.5D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.647024 1 N py 19 0.647024 2 N py + 8 -0.620406 1 N py 22 -0.620406 2 N py + Vector 14 Occ=0.000000D+00 E= 9.905014D-01 Symmetry=ag - MO Center= 2.8D-19, -4.1D-18, -6.0D-16, r^2= 1.8D+00 + MO Center= -6.7D-19, -3.8D-18, 2.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.040197 1 N s 16 1.040197 2 N s - 17 -0.935539 2 N s 3 -0.935539 1 N s - 15 0.427780 2 N s 1 0.427780 1 N s - 20 0.263604 2 N pz 6 -0.263604 1 N pz + 3 -0.935539 1 N s 17 -0.935539 2 N s + 1 0.427780 1 N s 15 0.427780 2 N s + 6 -0.263604 1 N pz 20 0.263604 2 N pz 9 0.180024 1 N pz 23 -0.180024 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b3g - MO Center= -6.3D-39, 7.9D-22, -2.0D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.147792 1 N py 22 -1.147792 2 N py - 19 0.731483 2 N py 5 -0.731483 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b2g - MO Center= -8.6D-22, 2.2D-45, -8.3D-17, r^2= 2.0D+00 + + Vector 15 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b2g + MO Center= 5.6D-24, -1.6D-45, 9.5D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.147792 1 N px 21 -1.147792 2 N px - 18 0.731483 2 N px 4 -0.731483 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.121469D+00 Symmetry=b1u - MO Center= -8.4D-18, 1.0D-17, 1.3D-15, r^2= 1.2D+00 + 4 -0.731483 1 N px 18 0.731483 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b3g + MO Center= 5.6D-37, -2.3D-21, 1.7D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.761012 2 N pz 6 0.761012 1 N pz - 3 0.425919 1 N s 17 -0.425919 2 N s - 23 -0.305218 2 N pz 9 -0.305218 1 N pz - 26 0.226337 2 N d 0 12 -0.226337 1 N d 0 + 8 1.147792 1 N py 22 -1.147792 2 N py + 5 -0.731483 1 N py 19 0.731483 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.121469D+00 Symmetry=b1u + MO Center= 4.5D-18, -2.7D-17, 1.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.761012 1 N pz 20 0.761012 2 N pz + 3 0.425921 1 N s 17 -0.425921 2 N s + 9 -0.305217 1 N pz 23 -0.305217 2 N pz + 12 -0.226337 1 N d 0 26 0.226337 2 N d 0 2 -0.198095 1 N s 16 0.198095 2 N s - + center of mass -------------- @@ -7043,10 +7547,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 30.961051071794 0.000000000000 0.000000000000 - 0.000000000000 30.961051071794 0.000000000000 + 30.961042643782 0.000000000000 0.000000000000 + 0.000000000000 30.961042643782 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -7054,30 +7558,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - + 1 0 0 1 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.578403 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.578403 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.677707 0.000000 15.477132 - - - Parallel integral file used 8 records with 0 large values - + 2 0 0 2 -8.677707 0.000000 15.477127 + + Parallel integral file used 2 records with 0 large values + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -7090,18 +7594,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.951371394635100 - MP2 Corr. energy: -0.310896901037836 - Total MP2 energy: -109.262268295673000 + Reference energy: -108.951371428800371 + MP2 Corr. energy: -0.310896854294748 + Total MP2 energy: -109.262268283095125 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -7123,7 +7627,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712590 + memory 26211692 Restarting from old vector in ./n2.t2 @@ -7132,60 +7636,97 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3239449548 -3.239D-01 1.539D-01 0.11 0.00 0.10 - 2 -0.3041088013 1.984D-02 1.063D-01 0.03 0.00 0.02 - 3 -0.3116980599 -7.589D-03 1.800D-02 0.03 0.00 0.02 - 4 -0.3121020454 -4.040D-04 3.648D-03 0.03 0.00 0.02 - 5 -0.3126242672 -5.222D-04 1.571D-03 0.03 0.00 0.02 - 6 -0.3126736743 -4.941D-05 2.156D-04 0.03 0.00 0.02 - 7 -0.3126659473 7.727D-06 1.650D-05 0.03 0.00 0.02 - 8 -0.3126702461 -4.299D-06 3.746D-06 0.03 0.00 0.02 - 9 -0.3126701219 1.242D-07 4.702D-06 0.03 0.00 0.02 - 10 -0.3126709436 -8.217D-07 1.468D-06 0.03 0.00 0.02 - 11 -0.3126709365 7.143D-09 3.927D-07 0.03 0.00 0.02 - 12 -0.3126709870 -5.051D-08 1.549D-07 0.03 0.00 0.02 - 13 -0.3126709884 -1.444D-09 2.925D-08 0.03 0.00 0.02 - 14 -0.3126709902 -1.727D-09 7.264D-09 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3126710583 -3.127D-01 1.492D-04 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3126726533 -1.595D-06 6.254D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3126712251 1.428D-06 5.335D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3126711332 9.183D-08 1.015D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3126709789 1.544D-07 1.453D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3126709617 1.714D-08 1.915D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3126709574 4.345D-09 1.131D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3126709564 9.451D-10 1.397D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.951371394635100 - CCSD corr. energy: -0.312670990166138 - Total CCSD energy: -109.264042384801300 + Reference energy: -108.951371428800371 + CCSD corr. energy: -0.312670956434217 + Total CCSD energy: -109.264042385234589 + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067199425505105 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.245471530929112 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.387684195100740 + Total SCS-CCSD energy: -109.339055623901118 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 14 0.03 0.03 0.03 0.03 0.00 - t2pm 14 0.01 0.01 0.01 0.01 0.00 - sxy 14 0.10 0.01 0.09 0.13 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 140 0.09 0.08 0.10 0.15 0.00 - idx2 140 0.05 0.04 0.05 0.07 0.00 - idx34 14 0.00 0.00 0.00 0.00 0.00 - ht2pm 14 0.02 0.02 0.02 0.02 0.00 - itm 14 0.13 0.13 0.13 0.13 0.00 - pdiis 14 0.00 0.00 0.00 0.00 0.00 - r_read 130 0.01 0.00 0.01 0.01 0.00 - Total 0.57 0.57 0.57 0.57 0.00 - Reference energy -109.26404238 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.02 0.02 0.02 0.02 0.00 + pampt 8 0.04 0.04 0.04 0.04 0.00 + t2pm 8 0.07 0.07 0.07 0.07 0.00 + sxy 8 0.02 0.01 0.01 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 312 0.06 0.06 0.06 0.06 0.00 + idx2 312 0.09 0.09 0.09 0.09 0.00 + idx34 8 0.00 0.00 0.00 0.00 0.00 + ht2pm 8 0.04 0.04 0.04 0.04 0.00 + itm 8 0.15 0.15 0.15 0.15 0.00 + pdiis 8 0.01 0.01 0.01 0.01 0.00 + r_read 273 0.00 0.00 0.00 0.00 0.00 + Total 0.65 0.65 0.65 0.65 0.00 + Reference energy -109.26404239 Saving state for ccsd with suffix numg ./n2.movecs ./n2.t2 - + Finite difference step 1.00000D-02 Use five point formula F NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -7210,7 +7751,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -7219,33 +7760,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 17.2s + Forming initial guess at 19.0s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 17.2s + Starting SCF solution at 19.0s @@ -7263,7 +7804,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 9140 No. of bits per label = 8 No. of bits per value = 64 @@ -7272,458 +7813,45 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9528631801 2.46D-02 1.19D-02 12.8 - 2 -108.9529077232 4.81D-04 2.00D-04 12.8 - 3 -108.9529077366 3.04D-08 1.78D-08 12.8 - 4 -108.9529077366 4.06D-10 2.21D-10 12.9 - movecs_lock 7 5 - movecs_lock 5 7 - movecs_lock 22 21 - movecs_lock 21 22 + 1 -108.9494755358 2.43D-02 1.17D-02 17.4 + 2 -108.9495194776 4.80D-04 2.07D-04 17.5 + 3 -108.9495194899 2.08D-07 8.62D-08 17.5 + 4 -108.9495194899 8.08D-10 3.44D-10 17.5 + movecs_lock 7 5 + movecs_lock 5 7 + movecs_lock 9 8 + movecs_lock 8 9 + movecs_lock 22 21 + movecs_lock 21 22 Final RHF results ------------------ - Total SCF energy = -108.952907736620 - One-electron energy = -193.920392763199 - Two-electron energy = 61.508164057260 - Nuclear repulsion energy = 23.459320969320 - - Time for solution = 0.1s + Total SCF energy = -108.949519489918 + One-electron energy = -193.307175611855 + Two-electron energy = 61.211760379279 + Nuclear repulsion energy = 23.145895742658 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - Final eigenvalues - ----------------- - - 1 - 1 -15.6888 - 2 -15.6856 - 3 -1.4656 - 4 -0.7766 - 5 -0.6049 - 6 -0.6049 - 7 -0.6256 - 8 0.1716 - 9 0.1716 - 10 0.5922 - 11 0.8229 - 12 0.8744 - 13 0.8744 - 14 0.9914 - 15 1.0493 - 16 1.0493 - 17 1.1328 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.568559D+01 Symmetry=b1u - MO Center= 3.7D-23, -3.1D-24, 1.6D-16, r^2= 3.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -0.708348 2 N s 1 0.708348 1 N s - - Vector 3 Occ=2.000000D+00 E=-1.465590D+00 Symmetry=ag - MO Center= -1.4D-36, 1.8D-37, -2.4D-17, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.334223 1 N s 16 0.334223 2 N s - 6 0.216013 1 N pz 20 -0.216013 2 N pz - 3 0.196011 1 N s 17 0.196011 2 N s - - Vector 4 Occ=2.000000D+00 E=-7.765683D-01 Symmetry=b1u - MO Center= 3.7D-36, -3.4D-36, -2.9D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.422171 1 N s 17 -0.422171 2 N s - 16 -0.328616 2 N s 2 0.328616 1 N s - 6 -0.214448 1 N pz 20 -0.214448 2 N pz - - Vector 5 Occ=2.000000D+00 E=-6.049409D-01 Symmetry=b2u - MO Center= 1.9D-35, 1.2D-19, 1.9D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.425850 1 N py 19 0.425850 2 N py - 8 0.258613 1 N py 22 0.258613 2 N py - - Vector 6 Occ=2.000000D+00 E=-6.049409D-01 Symmetry=b3u - MO Center= -1.9D-17, -1.2D-33, -3.1D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.425850 1 N px 18 0.425850 2 N px - 7 0.258613 1 N px 21 0.258613 2 N px - - Vector 7 Occ=2.000000D+00 E=-6.255621D-01 Symmetry=ag - MO Center= 1.5D-19, -2.7D-21, 2.3D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.454441 1 N pz 20 -0.454441 2 N pz - 17 -0.329013 2 N s 3 -0.329013 1 N s - 9 0.214183 1 N pz 23 -0.214183 2 N pz - - Vector 8 Occ=0.000000D+00 E= 1.716279D-01 Symmetry=b2g - MO Center= -4.0D-18, 2.9D-33, 3.7D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.670904 1 N px 21 -0.670904 2 N px - 18 -0.428674 2 N px 4 0.428674 1 N px - - Vector 9 Occ=0.000000D+00 E= 1.716279D-01 Symmetry=b3g - MO Center= -1.6D-37, 2.2D-21, 2.0D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.670904 1 N py 22 -0.670904 2 N py - 19 -0.428674 2 N py 5 0.428674 1 N py - - Vector 10 Occ=0.000000D+00 E= 5.921510D-01 Symmetry=b1u - MO Center= -5.0D-19, 1.3D-21, 2.0D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.849603 1 N s 17 -3.849603 2 N s - 9 2.597574 1 N pz 23 2.597574 2 N pz - 16 -0.169634 2 N s 2 0.169634 1 N s - - Vector 11 Occ=0.000000D+00 E= 8.229246D-01 Symmetry=ag - MO Center= 1.9D-17, -1.5D-19, -5.1D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.940671 1 N pz 23 -0.940671 2 N pz - 6 -0.463637 1 N pz 20 0.463637 2 N pz - 16 -0.299097 2 N s 2 -0.299097 1 N s - 1 -0.156497 1 N s 15 -0.156497 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.743587D-01 Symmetry=b2u - MO Center= -2.7D-34, 6.7D-18, 2.6D-18, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.644686 1 N py 19 0.644686 2 N py - 8 -0.620156 1 N py 22 -0.620156 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.743587D-01 Symmetry=b3u - MO Center= -2.1D-19, 2.0D-35, -3.0D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.644686 1 N px 18 0.644686 2 N px - 7 -0.620156 1 N px 21 -0.620156 2 N px - - Vector 14 Occ=0.000000D+00 E= 9.913501D-01 Symmetry=ag - MO Center= 2.3D-19, -4.1D-18, 5.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039323 1 N s 16 1.039323 2 N s - 3 -0.934544 1 N s 17 -0.934544 2 N s - 1 0.427423 1 N s 15 0.427423 2 N s - 6 -0.266392 1 N pz 20 0.266392 2 N pz - 23 -0.180843 2 N pz 9 0.180843 1 N pz - - Vector 15 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b3g - MO Center= 1.6D-37, -2.1D-20, -3.3D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.152489 1 N py 22 -1.152489 2 N py - 19 0.732077 2 N py 5 -0.732077 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b2g - MO Center= -5.6D-20, -1.3D-42, 9.5D-18, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.152489 1 N px 21 -1.152489 2 N px - 18 0.732077 2 N px 4 -0.732077 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.132757D+00 Symmetry=b1u - MO Center= -8.4D-18, 1.0D-17, 1.2D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.758495 2 N pz 6 0.758495 1 N pz - 3 0.533460 1 N s 17 -0.533460 2 N s - 23 -0.247439 2 N pz 9 -0.247439 1 N pz - 26 0.228451 2 N d 0 12 -0.228451 1 N d 0 - 2 -0.211691 1 N s 16 0.211691 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 30.546014221263 0.000000000000 0.000000000000 - 0.000000000000 30.546014221263 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 - 2 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.559191 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -7.559191 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.672440 0.000000 15.269659 - - - Parallel integral file used 8 records with 0 large values - - - - Four-Index Transformation - ------------------------- - Number of basis functions: 28 - Number of shells: 12 - Number of occupied orbitals: 7 - Number of occ. correlated orbitals: 5 - Block length: 16 - Superscript MO index range: 3 - 7 - Subscript MO index range: 3 - 28 - MO coefficients read from: ./n2.movecs - Number of operator matrices in core: 30 - Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 - ------------------------------------------ - MP2 Energy (coupled cluster initial guess) - ------------------------------------------ - Reference energy: -108.952907736619500 - MP2 Corr. energy: -0.308601266517391 - Total MP2 energy: -109.261509003136900 - - - **************************************************************************** - the segmented parallel ccsd program: 8 nodes - **************************************************************************** - - - - - level of theory ccsd - number of core 2 - number of occupied 5 - number of virtual 21 - number of deleted 0 - total functions 28 - number of shells 12 - basis label 566 - - - - ***** ccsd parameters ***** - iprt = 0 - convi = 0.100E-07 - maxit = 20 - mxvec = 5 - memory 209712590 - Restarting from old vector in ./n2.t2 - - -------------------------------------------------------------------------- - iter correlation delta rms T2 Non-T2 Main - energy energy error ampl ampl Block - time time time -------------------------------------------------------------------------- - 1 -0.3109539869 -3.110D-01 4.022D-02 0.11 0.00 0.10 - 2 -0.3108954705 5.852D-05 9.519D-03 0.03 0.00 0.02 - 3 -0.3109504717 -5.500D-05 2.891D-03 0.03 0.00 0.02 - 4 -0.3109717633 -2.129D-05 7.336D-04 0.03 0.00 0.02 - 5 -0.3109713482 4.151D-07 1.069D-04 0.03 0.00 0.02 - 6 -0.3109759512 -4.603D-06 2.598D-05 0.03 0.00 0.02 - 7 -0.3109761967 -2.455D-07 7.179D-06 0.03 0.00 0.02 - 8 -0.3109767113 -5.146D-07 1.862D-06 0.03 0.00 0.02 - 9 -0.3109768469 -1.356D-07 2.315D-07 0.03 0.00 0.02 - 10 -0.3109769183 -7.135D-08 1.622D-07 0.03 0.00 0.02 - 11 -0.3109769359 -1.768D-08 5.279D-08 0.03 0.00 0.02 - 12 -0.3109769389 -2.983D-09 1.391D-08 0.03 0.00 0.02 - 13 -0.3109769399 -9.435D-10 4.140D-09 0.03 0.00 0.02 - *************converged************* -------------------------------------------------------------------------- - - ----------- - CCSD Energy - ----------- - Reference energy: -108.952907736619500 - CCSD corr. energy: -0.310976939875856 - Total CCSD energy: -109.263884676495400 - - routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 13 0.03 0.03 0.03 0.03 0.00 - t2pm 13 0.01 0.01 0.01 0.01 0.00 - sxy 13 0.09 0.01 0.08 0.12 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 130 0.09 0.08 0.10 0.14 0.00 - idx2 130 0.06 0.05 0.05 0.07 0.00 - idx34 13 0.00 0.00 0.00 0.00 0.00 - ht2pm 13 0.02 0.02 0.02 0.02 0.00 - itm 13 0.12 0.12 0.12 0.12 0.00 - pdiis 13 0.00 0.00 0.00 0.00 0.00 - r_read 120 0.01 0.00 0.01 0.01 0.00 - Total 0.54 0.54 0.54 0.54 0.00 - step 1 energy -109.26388468 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 28 - atoms = 2 - closed shells = 7 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./n2.movecs - output vectors = ./n2.movecs - use symmetry = T - symmetry adapt = T - lock orbitals = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - n cc-pvdz 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - - Forming initial guess at 18.2s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 18.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-08 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./n2.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -108.9494754955 2.43D-02 1.17D-02 13.5 - 2 -108.9495194372 4.80D-04 2.07D-04 13.5 - 3 -108.9495194495 2.08D-07 8.62D-08 13.6 - 4 -108.9495194495 8.08D-10 3.44D-10 13.6 - movecs_lock 7 5 - movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 - movecs_lock 13 12 - movecs_lock 12 13 - movecs_lock 16 15 - movecs_lock 15 16 - - - Final RHF results - ------------------ - - Total SCF energy = -108.949519449546 - One-electron energy = -193.307169476817 - Two-electron energy = 61.211757413879 - Nuclear repulsion energy = 23.145892613391 - - Time for solution = 0.2s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -7745,133 +7873,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0460 16 1.0460 17 1.1103 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.569056D+01 Symmetry=b1u - MO Center= -7.3D-23, 5.6D-24, 1.3D-16, r^2= 3.3D-01 + MO Center= 2.1D-23, -3.2D-23, -3.2D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.708267 2 N s 1 0.708267 1 N s - + 1 0.708267 1 N s 15 -0.708267 2 N s + Vector 3 Occ=2.000000D+00 E=-1.454632D+00 Symmetry=ag - MO Center= -2.2D-37, -1.4D-37, 9.5D-18, r^2= 4.6D-01 + MO Center= -3.8D-21, -8.9D-21, 5.2D-18, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334471 1 N s 16 0.334471 2 N s 6 0.212436 1 N pz 20 -0.212436 2 N pz - 17 0.199883 2 N s 3 0.199883 1 N s - - Vector 4 Occ=2.000000D+00 E=-7.813777D-01 Symmetry=b1u - MO Center= 3.5D-20, -1.4D-21, 1.2D-16, r^2= 1.3D+00 + 3 0.199883 1 N s 17 0.199883 2 N s + + Vector 4 Occ=2.000000D+00 E=-7.813776D-01 Symmetry=b1u + MO Center= -8.6D-38, -1.6D-36, 2.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422668 1 N s 17 -0.422668 2 N s - 16 -0.330902 2 N s 2 0.330902 1 N s + 2 0.330902 1 N s 16 -0.330902 2 N s 6 -0.211481 1 N pz 20 -0.211481 2 N pz - - Vector 5 Occ=2.000000D+00 E=-5.987491D-01 Symmetry=b2u - MO Center= -2.0D-36, 1.3D-19, -6.9D-18, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.424733 1 N py 19 0.424733 2 N py - 8 0.261886 1 N py 22 0.261886 2 N py - - Vector 6 Occ=2.000000D+00 E=-5.987491D-01 Symmetry=b3u - MO Center= -1.8D-17, -1.2D-33, 1.7D-17, r^2= 9.2D-01 + + Vector 5 Occ=2.000000D+00 E=-5.987492D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, 3.4D-61, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424733 1 N px 18 0.424733 2 N px 7 0.261886 1 N px 21 0.261886 2 N px - + + Vector 6 Occ=2.000000D+00 E=-5.987492D-01 Symmetry=b2u + MO Center= -5.2D-31, -3.8D-18, -1.4D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.424733 1 N py 19 0.424733 2 N py + 8 0.261886 1 N py 22 0.261886 2 N py + Vector 7 Occ=2.000000D+00 E=-6.242149D-01 Symmetry=ag - MO Center= -1.6D-19, 3.5D-21, -7.0D-17, r^2= 1.3D+00 + MO Center= 2.1D-20, 4.9D-20, -1.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454799 1 N pz 20 -0.454799 2 N pz 3 -0.325723 1 N s 17 -0.325723 2 N s - 23 -0.215969 2 N pz 9 0.215969 1 N pz - - Vector 8 Occ=0.000000D+00 E= 1.638297D-01 Symmetry=b2g - MO Center= -4.8D-18, 2.9D-33, -5.3D-17, r^2= 1.4D+00 + 9 0.215969 1 N pz 23 -0.215969 2 N pz + + Vector 8 Occ=0.000000D+00 E= 1.638298D-01 Symmetry=b2g + MO Center= 3.3D-19, -3.2D-33, 6.1D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.658521 1 N px 21 -0.658521 2 N px - 18 -0.430404 2 N px 4 0.430404 1 N px - - Vector 9 Occ=0.000000D+00 E= 1.638297D-01 Symmetry=b3g - MO Center= 1.6D-37, -2.1D-21, -3.3D-17, r^2= 1.4D+00 + 4 0.430404 1 N px 18 -0.430404 2 N px + + Vector 9 Occ=0.000000D+00 E= 1.638298D-01 Symmetry=b3g + MO Center= 8.8D-34, -1.5D-18, -4.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.658521 1 N py 22 -0.658521 2 N py - 19 -0.430404 2 N py 5 0.430404 1 N py - - Vector 10 Occ=0.000000D+00 E= 5.868754D-01 Symmetry=b1u - MO Center= -1.5D-19, -3.4D-27, 2.0D-15, r^2= 3.2D+00 + 5 0.430404 1 N py 19 -0.430404 2 N py + + Vector 10 Occ=0.000000D+00 E= 5.868755D-01 Symmetry=b1u + MO Center= 1.5D-20, -3.3D-20, -1.2D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.669905 1 N s 17 -3.669905 2 N s + 3 3.669907 1 N s 17 -3.669907 2 N s 9 2.526080 1 N pz 23 2.526080 2 N pz 2 0.171625 1 N s 16 -0.171625 2 N s - - Vector 11 Occ=0.000000D+00 E= 8.285537D-01 Symmetry=ag - MO Center= 1.9D-17, -1.4D-19, 3.3D-16, r^2= 2.2D+00 + + Vector 11 Occ=0.000000D+00 E= 8.285536D-01 Symmetry=ag + MO Center= 2.1D-18, 4.9D-18, 1.4D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.930534 2 N pz 9 0.930534 1 N pz - 6 -0.470663 1 N pz 20 0.470663 2 N pz + 9 0.930535 1 N pz 23 -0.930535 2 N pz + 6 -0.470662 1 N pz 20 0.470662 2 N pz 2 -0.293182 1 N s 16 -0.293182 2 N s - 15 -0.153685 2 N s 1 -0.153685 1 N s - - Vector 12 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b2u - MO Center= -2.3D-34, 6.7D-18, -9.5D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.649335 1 N py 19 0.649335 2 N py - 8 -0.620657 1 N py 22 -0.620657 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b3u - MO Center= -1.4D-19, -4.3D-35, -2.3D-17, r^2= 1.8D+00 + 1 -0.153685 1 N s 15 -0.153685 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b3u + MO Center= -1.6D-21, 1.1D-32, -2.1D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649335 1 N px 18 0.649335 2 N px 7 -0.620657 1 N px 21 -0.620657 2 N px - - Vector 14 Occ=0.000000D+00 E= 9.896814D-01 Symmetry=ag - MO Center= 3.3D-19, -4.2D-18, 7.2D-16, r^2= 1.8D+00 + + Vector 13 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b2u + MO Center= -7.8D-32, 2.7D-18, 2.8D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.041136 2 N s 2 1.041136 1 N s + 5 0.649335 1 N py 19 0.649335 2 N py + 8 -0.620657 1 N py 22 -0.620657 2 N py + + Vector 14 Occ=0.000000D+00 E= 9.896814D-01 Symmetry=ag + MO Center= -6.6D-19, -3.8D-18, 9.4D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041136 1 N s 16 1.041136 2 N s 3 -0.936527 1 N s 17 -0.936527 2 N s 1 0.428167 1 N s 15 0.428167 2 N s 6 -0.260694 1 N pz 20 0.260694 2 N pz - 23 -0.178972 2 N pz 9 0.178972 1 N pz - - Vector 15 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b3g - MO Center= -7.7D-44, 6.2D-24, -1.6D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.143151 1 N py 22 -1.143151 2 N py - 19 0.730880 2 N py 5 -0.730880 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b2g - MO Center= -1.4D-20, 1.0D-36, -1.9D-16, r^2= 2.0D+00 + 9 0.178972 1 N pz 23 -0.178972 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b2g + MO Center= 7.4D-21, 5.7D-35, -7.3D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.143151 1 N px 21 -1.143151 2 N px - 18 0.730880 2 N px 4 -0.730880 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.110349D+00 Symmetry=b1u - MO Center= -8.3D-18, 9.9D-18, 1.4D-15, r^2= 1.2D+00 + 4 -0.730880 1 N px 18 0.730880 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b3g + MO Center= 3.8D-45, 5.0D-26, 4.2D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.763251 2 N pz 6 0.763251 1 N pz - 23 -0.361337 2 N pz 9 -0.361337 1 N pz - 3 0.323668 1 N s 17 -0.323668 2 N s - 26 0.224128 2 N d 0 12 -0.224128 1 N d 0 + 8 1.143151 1 N py 22 -1.143151 2 N py + 5 -0.730880 1 N py 19 0.730880 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.110349D+00 Symmetry=b1u + MO Center= 4.4D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.763251 1 N pz 20 0.763251 2 N pz + 9 -0.361336 1 N pz 23 -0.361336 2 N pz + 3 0.323670 1 N s 17 -0.323670 2 N s + 12 -0.224129 1 N d 0 26 0.224129 2 N d 0 2 -0.185374 1 N s 16 0.185374 2 N s - + center of mass -------------- @@ -7879,10 +8007,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.378888536326 0.000000000000 0.000000000000 - 0.000000000000 31.378888536326 0.000000000000 + 31.378880051634 0.000000000000 0.000000000000 + 0.000000000000 31.378880051634 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -7890,30 +8018,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - + 1 0 0 1 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.597427 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.597427 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.682683 0.000000 15.686005 - - - Parallel integral file used 8 records with 0 large values - + 2 0 0 2 -8.682683 0.000000 15.686000 + + Parallel integral file used 2 records with 0 large values + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -7926,18 +8054,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.949519449546100 - MP2 Corr. energy: -0.313220702743936 - Total MP2 energy: -109.262740152290100 + Reference energy: -108.949519489918245 + MP2 Corr. energy: -0.313220655425927 + Total MP2 energy: -109.262740145344168 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -7959,7 +8087,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712590 + memory 26211692 Restarting from old vector in ./n2.t2 @@ -7968,65 +8096,589 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3149000919 -3.149D-01 4.537D-02 0.11 0.00 0.10 - 2 -0.3126631976 2.237D-03 4.630D-03 0.03 0.00 0.02 - 3 -0.3143853731 -1.722D-03 1.078D-02 0.03 0.00 0.02 - 4 -0.3142162232 1.691D-04 9.012D-04 0.03 0.00 0.02 - 5 -0.3143620922 -1.459D-04 2.804D-04 0.03 0.00 0.02 - 6 -0.3143643750 -2.283D-06 7.873D-05 0.03 0.00 0.02 - 7 -0.3143705409 -6.166D-06 3.683D-05 0.03 0.00 0.02 - 8 -0.3143724714 -1.930D-06 6.482D-06 0.03 0.00 0.02 - 9 -0.3143729099 -4.385D-07 2.957D-06 0.03 0.00 0.02 - 10 -0.3143730304 -1.205D-07 6.629D-07 0.03 0.00 0.02 - 11 -0.3143730395 -9.115D-09 3.036D-08 0.03 0.00 0.02 - 12 -0.3143730430 -3.522D-09 2.025D-08 0.03 0.00 0.02 - 13 -0.3143730422 7.732D-10 5.192D-09 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3143702804 -3.144D-01 9.439D-03 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3142620548 1.082D-04 3.808D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3143559815 -9.393D-05 3.531D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3143613274 -5.346D-06 6.615D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3143714948 -1.017D-05 9.040D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3143726387 -1.144D-06 1.470D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3143729224 -2.837D-07 7.492D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3143729858 -6.341D-08 1.155D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3143730066 -2.079D-08 8.913D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3143730077 -1.108D-09 1.233D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 11 -0.3143730077 -2.136D-11 2.315D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.949519449546100 - CCSD corr. energy: -0.314373042217559 - Total CCSD energy: -109.263892491763700 + Reference energy: -108.949519489918245 + CCSD corr. energy: -0.314373007699686 + Total CCSD energy: -109.263892497617931 + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067445250902316 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.246927756797369 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.389811384652276 + Total SCS-CCSD energy: -109.339330874570521 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 13 0.03 0.03 0.03 0.03 0.00 - t2pm 13 0.01 0.01 0.01 0.01 0.00 - sxy 13 0.09 0.01 0.08 0.12 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 130 0.08 0.08 0.10 0.13 0.00 - idx2 130 0.06 0.04 0.05 0.07 0.00 - idx34 13 0.00 0.00 0.00 0.00 0.00 - ht2pm 13 0.02 0.02 0.02 0.02 0.00 - itm 13 0.13 0.13 0.13 0.13 0.00 - pdiis 13 0.00 0.00 0.00 0.00 0.00 - r_read 120 0.01 0.00 0.01 0.01 0.00 - Total 0.55 0.55 0.55 0.55 0.00 - step -1 energy -109.26389249 - gradient 0.000391 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.03 0.03 0.03 0.03 0.00 + pampt 11 0.06 0.06 0.06 0.06 0.00 + t2pm 11 0.10 0.10 0.10 0.10 0.00 + sxy 11 0.02 0.02 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 429 0.08 0.08 0.08 0.08 0.00 + idx2 429 0.12 0.12 0.12 0.12 0.00 + idx34 11 0.01 0.01 0.01 0.01 0.00 + ht2pm 11 0.06 0.06 0.06 0.06 0.00 + itm 11 0.21 0.21 0.21 0.21 0.00 + pdiis 11 0.01 0.01 0.01 0.01 0.00 + r_read 390 0.00 0.00 0.00 0.00 0.00 + Total 0.84 0.84 0.84 0.84 0.00 + step 1 energy -109.26389250 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 28 + atoms = 2 + closed shells = 7 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./n2.movecs + output vectors = ./n2.movecs + use symmetry = T + symmetry adapt = T + lock orbitals = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n cc-pvdz 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 1 + b1g 1 + b1u 7 + b2g 3 + b2u 3 + b3g 3 + b3u 3 + + + Forming initial guess at 20.4s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + + + Starting SCF solution at 20.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-08 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./n2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 9140 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -108.9528632077 2.46D-02 1.19D-02 18.7 + 2 -108.9529077507 4.81D-04 2.00D-04 18.7 + 3 -108.9529077642 3.04D-08 1.78D-08 18.8 + 4 -108.9529077642 4.06D-10 2.21D-10 18.8 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 9 8 + movecs_lock 8 9 + movecs_lock 13 12 + movecs_lock 12 13 + movecs_lock 16 15 + movecs_lock 15 16 + movecs_lock 22 21 + movecs_lock 21 22 + + + Final RHF results + ------------------ + + Total SCF energy = -108.952907764198 + One-electron energy = -193.920399038950 + Two-electron energy = 61.508167090842 + Nuclear repulsion energy = 23.459324183910 + + Time for solution = 0.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + + Final eigenvalues + ----------------- + + 1 + 1 -15.6888 + 2 -15.6856 + 3 -1.4656 + 4 -0.7766 + 5 -0.6049 + 6 -0.6049 + 7 -0.6256 + 8 0.1716 + 9 0.1716 + 10 0.5922 + 11 0.8229 + 12 0.8744 + 13 0.8744 + 14 0.9914 + 15 1.0493 + 16 1.0493 + 17 1.1328 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.568559D+01 Symmetry=b1u + MO Center= -1.1D-23, 1.6D-23, 3.2D-17, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.708348 1 N s 15 -0.708348 2 N s + + Vector 3 Occ=2.000000D+00 E=-1.465591D+00 Symmetry=ag + MO Center= -1.4D-20, -3.2D-20, 3.5D-18, r^2= 4.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.334223 1 N s 16 0.334223 2 N s + 6 0.216013 1 N pz 20 -0.216013 2 N pz + 3 0.196011 1 N s 17 0.196011 2 N s + + Vector 4 Occ=2.000000D+00 E=-7.765683D-01 Symmetry=b1u + MO Center= -5.4D-38, 1.3D-35, -5.7D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.422171 1 N s 17 -0.422171 2 N s + 2 0.328616 1 N s 16 -0.328616 2 N s + 6 -0.214448 1 N pz 20 -0.214448 2 N pz + + Vector 5 Occ=2.000000D+00 E=-6.049410D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.3D-30, 8.7D-18, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.425850 1 N px 18 0.425850 2 N px + 7 0.258613 1 N px 21 0.258613 2 N px + + Vector 6 Occ=2.000000D+00 E=-6.049410D-01 Symmetry=b2u + MO Center= -5.3D-31, -3.8D-18, 5.0D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.425850 1 N py 19 0.425850 2 N py + 8 0.258613 1 N py 22 0.258613 2 N py + + Vector 7 Occ=2.000000D+00 E=-6.255621D-01 Symmetry=ag + MO Center= 5.5D-20, 1.3D-19, 4.3D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.454441 1 N pz 20 -0.454441 2 N pz + 3 -0.329013 1 N s 17 -0.329013 2 N s + 9 0.214183 1 N pz 23 -0.214183 2 N pz + + Vector 8 Occ=0.000000D+00 E= 1.716279D-01 Symmetry=b2g + MO Center= 2.6D-19, -3.1D-33, -2.9D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.670905 1 N px 21 -0.670905 2 N px + 4 0.428674 1 N px 18 -0.428674 2 N px + + Vector 9 Occ=0.000000D+00 E= 1.716279D-01 Symmetry=b3g + MO Center= 9.1D-34, -1.3D-18, 9.3D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.670905 1 N py 22 -0.670905 2 N py + 5 0.428674 1 N py 19 -0.428674 2 N py + + Vector 10 Occ=0.000000D+00 E= 5.921511D-01 Symmetry=b1u + MO Center= 5.4D-20, -1.2D-19, -8.3D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.849605 1 N s 17 -3.849605 2 N s + 9 2.597574 1 N pz 23 2.597574 2 N pz + 2 0.169634 1 N s 16 -0.169634 2 N s + + Vector 11 Occ=0.000000D+00 E= 8.229245D-01 Symmetry=ag + MO Center= 2.1D-18, 4.9D-18, -2.8D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.940671 1 N pz 23 -0.940671 2 N pz + 6 -0.463637 1 N pz 20 0.463637 2 N pz + 2 -0.299097 1 N s 16 -0.299097 2 N s + 1 -0.156497 1 N s 15 -0.156497 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.743586D-01 Symmetry=b3u + MO Center= 1.7D-21, -1.3D-31, -1.2D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644686 1 N px 18 0.644686 2 N px + 7 -0.620156 1 N px 21 -0.620156 2 N px + + Vector 13 Occ=0.000000D+00 E= 8.743586D-01 Symmetry=b2u + MO Center= -5.7D-32, 2.7D-18, 3.6D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644686 1 N py 19 0.644686 2 N py + 8 -0.620156 1 N py 22 -0.620156 2 N py + + Vector 14 Occ=0.000000D+00 E= 9.913501D-01 Symmetry=ag + MO Center= -6.7D-19, -3.8D-18, 3.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.039323 1 N s 16 1.039323 2 N s + 3 -0.934544 1 N s 17 -0.934544 2 N s + 1 0.427423 1 N s 15 0.427423 2 N s + 6 -0.266392 1 N pz 20 0.266392 2 N pz + 9 0.180843 1 N pz 23 -0.180843 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b2g + MO Center= -1.7D-26, -2.6D-43, -1.0D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.152489 1 N px 21 -1.152489 2 N px + 4 -0.732077 1 N px 18 0.732077 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b3g + MO Center= -1.4D-35, 6.1D-20, 7.0D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.152489 1 N py 22 -1.152489 2 N py + 5 -0.732077 1 N py 19 0.732077 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.132757D+00 Symmetry=b1u + MO Center= 4.5D-18, -2.8D-17, 1.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.758495 1 N pz 20 0.758495 2 N pz + 3 0.533462 1 N s 17 -0.533462 2 N s + 9 -0.247438 1 N pz 23 -0.247438 2 N pz + 12 -0.228451 1 N d 0 26 0.228451 2 N d 0 + 2 -0.211691 1 N s 16 0.211691 2 N s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 30.546005849931 0.000000000000 0.000000000000 + 0.000000000000 30.546005849931 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 + 2 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 14.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -7.559191 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -7.559191 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -8.672440 0.000000 15.269655 + + + Parallel integral file used 2 records with 0 large values + + + + Four-Index Transformation + ------------------------- + Number of basis functions: 28 + Number of shells: 12 + Number of occupied orbitals: 7 + Number of occ. correlated orbitals: 5 + Block length: 16 + Superscript MO index range: 3 - 7 + Subscript MO index range: 3 - 28 + MO coefficients read from: ./n2.movecs + Number of operator matrices in core: 30 + Half-transformed integrals produced + + Pass: 1 Index range: 3 - 7 Time: 0.13 + ------------------------------------------ + MP2 Energy (coupled cluster initial guess) + ------------------------------------------ + Reference energy: -108.952907764198301 + MP2 Corr. energy: -0.308601220339883 + Total MP2 energy: -109.261508984538182 + + + **************************************************************************** + the segmented parallel ccsd program: 2 nodes + **************************************************************************** + + + + + level of theory ccsd + number of core 2 + number of occupied 5 + number of virtual 21 + number of deleted 0 + total functions 28 + number of shells 12 + basis label 566 + + + + ***** ccsd parameters ***** + iprt = 0 + convi = 0.100E-07 + maxit = 20 + mxvec = 5 + memory 26211692 + Restarting from old vector in ./n2.t2 + + +------------------------------------------------------------------------- + iter correlation delta rms T2 Non-T2 Main + energy energy error ampl ampl Block + time time time +------------------------------------------------------------------------- + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3109868514 -3.110D-01 9.381D-03 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3110802536 -9.340D-05 4.064D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3109937892 8.646D-05 3.206D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3109875884 6.201D-06 6.184D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3109782679 9.321D-06 9.155D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3109772467 1.021D-06 9.036D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3109769820 2.647D-07 6.802D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3109769260 5.601D-08 5.641D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3109769071 1.888D-08 7.684D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3109769062 9.136D-10 1.109D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 11 -0.3109769061 4.648D-11 1.993D-09 0.06 0.00 0.02 + *************converged************* +------------------------------------------------------------------------- + + ----------- + CCSD Energy + ----------- + Reference energy: -108.952907764198301 + CCSD corr. energy: -0.310976906127849 + Total CCSD energy: -109.263884670326149 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.066951409768018 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.244025496359831 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.385567473414846 + Total SCS-CCSD energy: -109.338475237613153 + + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.03 0.03 0.03 0.03 0.00 + pampt 11 0.06 0.06 0.06 0.06 0.00 + t2pm 11 0.10 0.10 0.10 0.10 0.00 + sxy 11 0.02 0.02 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 429 0.08 0.08 0.08 0.08 0.00 + idx2 429 0.11 0.11 0.12 0.12 0.00 + idx34 11 0.01 0.01 0.01 0.01 0.00 + ht2pm 11 0.06 0.06 0.06 0.06 0.00 + itm 11 0.21 0.21 0.21 0.21 0.00 + pdiis 11 0.01 0.01 0.01 0.01 0.00 + r_read 390 0.00 0.00 0.00 0.00 0.00 + Total 0.84 0.84 0.84 0.84 0.00 + step -1 energy -109.26388467 + gradient -0.000391 CCSD ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 n 0.000000 0.000000 -1.051432 0.000000 0.000000 0.000276 - 2 n 0.000000 0.000000 1.051432 0.000000 0.000000 -0.000276 - - + 1 n 0.000000 0.000000 -1.051432 0.000000 0.000000 0.000277 + 2 n 0.000000 0.000000 1.051432 0.000000 0.000000 -0.000277 + + Deleting state for ccsd with suffix numg ./n2.movecs - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -109.26404238 -2.5D-07 0.00028 0.00028 0.00015 0.00026 19.1 +@ 2 -109.26404239 -2.5D-07 0.00028 0.00028 0.00015 0.00026 21.7 ok ok ok ok @@ -8035,11 +8687,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.11279 -0.00028 - + ---------------------- Optimization converged @@ -8048,7 +8700,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -109.26404238 -2.5D-07 0.00028 0.00028 0.00015 0.00026 19.1 +@ 2 -109.26404239 -2.5D-07 0.00028 0.00028 0.00015 0.00026 21.7 ok ok ok ok @@ -8057,64 +8709,64 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.11279 -0.00028 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 n 7.0000 0.00000000 0.00000000 -0.55639393 - 2 n 7.0000 0.00000000 0.00000000 0.55639393 - + 1 n 7.0000 0.00000000 0.00000000 -0.55639386 + 2 n 7.0000 0.00000000 0.00000000 0.55639386 + Atomic Mass ----------- - + n 14.003070 + - - Effective nuclear repulsion energy (a.u.) 23.3015528606 + Effective nuclear repulsion energy (a.u.) 23.3015560321 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + 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 1.11279 -0.01707 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -8128,19 +8780,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 7.7s wall: 10.1s - - + Task times cpu: 13.4s wall: 14.4s + + NWChem Input Module ------------------- - - - - + + + + NWChem Geometry Optimization ---------------------------- - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -8164,66 +8816,66 @@ File balance: exchanges= 0 moved= 0 time= 0.0 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 angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 n 7.0000 0.00000000 0.00000000 -0.55639393 - 2 n 7.0000 0.00000000 0.00000000 0.55639393 - + 1 n 7.0000 0.00000000 0.00000000 -0.55639386 + 2 n 7.0000 0.00000000 0.00000000 0.55639386 + Atomic Mass ----------- - + n 14.003070 + - - Effective nuclear repulsion energy (a.u.) 23.3015528606 + Effective nuclear repulsion energy (a.u.) 23.3015560321 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + NWChem Numerical Gradients Module --------------------------------- - - + + No. of totally-symmetric internal modes = 1 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -8248,7 +8900,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -8257,33 +8909,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 19.2s + Forming initial guess at 21.7s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 19.2s + Starting SCF solution at 21.8s @@ -8301,7 +8953,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 9140 No. of bits per label = 8 No. of bits per value = 64 @@ -8310,38 +8962,49 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9513713946 2.35D-10 1.22D-10 14.3 - movecs_lock 7 5 - movecs_lock 5 7 + 1 -108.9513714288 2.35D-10 1.22D-10 20.0 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 9 8 + movecs_lock 8 9 + movecs_lock 13 12 + movecs_lock 12 13 + movecs_lock 16 15 + movecs_lock 15 16 + movecs_lock 22 21 + movecs_lock 21 22 + movecs_lock 27 26 + movecs_lock 26 27 Final RHF results ------------------ - Total SCF energy = -108.951371394635 - One-electron energy = -193.612042126260 - Two-electron energy = 61.359117871007 - Nuclear repulsion energy = 23.301552860617 - - Time for solution = 0.1s + Total SCF energy = -108.951371428800 + One-electron energy = -193.612048331229 + Two-electron energy = 61.359120870313 + Nuclear repulsion energy = 23.301556032115 + Time for solution = 0.2s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -8363,133 +9026,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0476 16 1.0476 17 1.1215 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.568808D+01 Symmetry=b1u - MO Center= -1.9D-23, 1.4D-24, 2.7D-17, r^2= 3.3D-01 + MO Center= 5.5D-24, -8.0D-24, -3.4D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.708307 1 N s 15 -0.708307 2 N s - + Vector 3 Occ=2.000000D+00 E=-1.460099D+00 Symmetry=ag - MO Center= -1.3D-37, 6.4D-39, -5.6D-18, r^2= 4.5D-01 + MO Center= -8.7D-21, -2.0D-20, -1.6D-17, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334352 1 N s 16 0.334352 2 N s 6 0.214228 1 N pz 20 -0.214228 2 N pz - 17 0.197941 2 N s 3 0.197941 1 N s - + 3 0.197941 1 N s 17 0.197941 2 N s + Vector 4 Occ=2.000000D+00 E=-7.789799D-01 Symmetry=b1u - MO Center= -8.5D-38, 1.3D-37, -6.4D-17, r^2= 1.3D+00 + MO Center= 3.1D-21, -1.0D-20, -1.3D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422422 1 N s 17 -0.422422 2 N s - 16 -0.329764 2 N s 2 0.329764 1 N s + 2 0.329764 1 N s 16 -0.329764 2 N s 6 -0.212970 1 N pz 20 -0.212970 2 N pz - - Vector 5 Occ=2.000000D+00 E=-6.018244D-01 Symmetry=b2u - MO Center= 8.6D-36, 1.2D-19, 1.7D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.425286 1 N py 19 0.425286 2 N py - 8 0.260259 1 N py 22 0.260259 2 N py - - Vector 6 Occ=2.000000D+00 E=-6.018244D-01 Symmetry=b3u - MO Center= -1.9D-17, -1.2D-33, 8.7D-18, r^2= 9.2D-01 + + Vector 5 Occ=2.000000D+00 E=-6.018244D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, -1.4D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.425286 1 N px 18 0.425286 2 N px 7 0.260259 1 N px 21 0.260259 2 N px - + + Vector 6 Occ=2.000000D+00 E=-6.018244D-01 Symmetry=b2u + MO Center= -5.2D-31, -3.8D-18, 1.0D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.425286 1 N py 19 0.425286 2 N py + 8 0.260259 1 N py 22 0.260259 2 N py + Vector 7 Occ=2.000000D+00 E=-6.248954D-01 Symmetry=ag - MO Center= -7.7D-21, 6.9D-22, 1.4D-17, r^2= 1.3D+00 + MO Center= 3.8D-20, 8.7D-20, 1.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454621 1 N pz 20 -0.454621 2 N pz 3 -0.327383 1 N s 17 -0.327383 2 N s 9 0.215074 1 N pz 23 -0.215074 2 N pz - - Vector 8 Occ=0.000000D+00 E= 1.677099D-01 Symmetry=b2g - MO Center= -4.4D-18, 2.9D-33, 2.5D-17, r^2= 1.4D+00 + + Vector 8 Occ=0.000000D+00 E= 1.677100D-01 Symmetry=b2g + MO Center= 2.9D-19, -3.2D-33, 4.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.664640 1 N px 21 -0.664640 2 N px - 18 -0.429553 2 N px 4 0.429553 1 N px - - Vector 9 Occ=0.000000D+00 E= 1.677099D-01 Symmetry=b3g - MO Center= -2.6D-39, 3.4D-23, 1.7D-18, r^2= 1.4D+00 + 4 0.429553 1 N px 18 -0.429553 2 N px + + Vector 9 Occ=0.000000D+00 E= 1.677100D-01 Symmetry=b3g + MO Center= 8.9D-34, -1.4D-18, -1.1D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.664640 1 N py 22 -0.664640 2 N py - 19 -0.429553 2 N py 5 0.429553 1 N py - + 5 0.429553 1 N py 19 -0.429553 2 N py + Vector 10 Occ=0.000000D+00 E= 5.895809D-01 Symmetry=b1u - MO Center= -3.5D-19, 9.1D-31, 4.5D-16, r^2= 3.2D+00 + MO Center= 3.5D-20, -7.6D-20, 3.0D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.759118 1 N s 17 -3.759118 2 N s - 9 2.561939 1 N pz 23 2.561939 2 N pz + 3 3.759120 1 N s 17 -3.759120 2 N s + 9 2.561940 1 N pz 23 2.561940 2 N pz 2 0.170607 1 N s 16 -0.170607 2 N s - + Vector 11 Occ=0.000000D+00 E= 8.257307D-01 Symmetry=ag - MO Center= 1.8D-17, -1.3D-19, -3.6D-16, r^2= 2.2D+00 + MO Center= 2.1D-18, 4.9D-18, -6.2D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.935534 1 N pz 23 -0.935534 2 N pz - 20 0.467124 2 N pz 6 -0.467124 1 N pz - 16 -0.296267 2 N s 2 -0.296267 1 N s - 15 -0.155146 2 N s 1 -0.155146 1 N s - - Vector 12 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b2u - MO Center= -2.5D-34, 6.6D-18, 3.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.647024 1 N py 19 0.647024 2 N py - 8 -0.620406 1 N py 22 -0.620406 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b3u - MO Center= 5.7D-20, -1.0D-35, 3.0D-17, r^2= 1.8D+00 + 6 -0.467124 1 N pz 20 0.467124 2 N pz + 2 -0.296267 1 N s 16 -0.296267 2 N s + 1 -0.155146 1 N s 15 -0.155146 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b3u + MO Center= 1.8D-21, -6.0D-32, -2.0D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647024 1 N px 18 0.647024 2 N px 7 -0.620406 1 N px 21 -0.620406 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.764184D-01 Symmetry=b2u + MO Center= -6.7D-32, 2.7D-18, 8.7D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.647024 1 N py 19 0.647024 2 N py + 8 -0.620406 1 N py 22 -0.620406 2 N py + Vector 14 Occ=0.000000D+00 E= 9.905014D-01 Symmetry=ag - MO Center= 2.8D-19, -4.1D-18, 4.3D-16, r^2= 1.8D+00 + MO Center= -6.7D-19, -3.8D-18, 6.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.040197 1 N s 16 1.040197 2 N s 3 -0.935539 1 N s 17 -0.935539 2 N s 1 0.427780 1 N s 15 0.427780 2 N s 6 -0.263604 1 N pz 20 0.263604 2 N pz - 23 -0.180024 2 N pz 9 0.180024 1 N pz - - Vector 15 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b3g - MO Center= -8.7D-45, 2.6D-26, 2.7D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.147792 1 N py 22 -1.147792 2 N py - 19 0.731483 2 N py 5 -0.731483 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b2g - MO Center= -3.9D-26, 2.7D-46, -1.1D-16, r^2= 2.0D+00 + 9 0.180024 1 N pz 23 -0.180024 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b2g + MO Center= 5.6D-24, -1.6D-45, 7.8D-18, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.147792 1 N px 21 -1.147792 2 N px - 18 0.731483 2 N px 4 -0.731483 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.121469D+00 Symmetry=b1u - MO Center= -8.4D-18, 1.0D-17, 1.2D-15, r^2= 1.2D+00 + 4 -0.731483 1 N px 18 0.731483 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.047648D+00 Symmetry=b3g + MO Center= 5.6D-37, -2.3D-21, -5.4D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.761012 2 N pz 6 0.761012 1 N pz - 3 0.425919 1 N s 17 -0.425919 2 N s - 23 -0.305218 2 N pz 9 -0.305218 1 N pz - 26 0.226337 2 N d 0 12 -0.226337 1 N d 0 + 8 1.147792 1 N py 22 -1.147792 2 N py + 5 -0.731483 1 N py 19 0.731483 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.121469D+00 Symmetry=b1u + MO Center= 4.5D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.761012 1 N pz 20 0.761012 2 N pz + 3 0.425921 1 N s 17 -0.425921 2 N s + 9 -0.305217 1 N pz 23 -0.305217 2 N pz + 12 -0.226337 1 N d 0 26 0.226337 2 N d 0 2 -0.198095 1 N s 16 0.198095 2 N s - + center of mass -------------- @@ -8497,10 +9160,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 30.961051071794 0.000000000000 0.000000000000 - 0.000000000000 30.961051071794 0.000000000000 + 30.961042643782 0.000000000000 0.000000000000 + 0.000000000000 30.961042643782 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -8508,30 +9171,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - + 1 0 0 1 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.578403 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.578403 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.677707 0.000000 15.477132 - - - Parallel integral file used 8 records with 0 large values - + 2 0 0 2 -8.677707 0.000000 15.477127 + + Parallel integral file used 2 records with 0 large values + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -8544,18 +9207,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.951371394635200 - MP2 Corr. energy: -0.310896901037837 - Total MP2 energy: -109.262268295673000 + Reference energy: -108.951371428800343 + MP2 Corr. energy: -0.310896854294748 + Total MP2 energy: -109.262268283095096 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -8577,7 +9240,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712590 + memory 26211692 Restarting from old vector in ./n2.t2 @@ -8586,98 +9249,107 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3126569351 -3.127D-01 4.690D-02 0.11 0.00 0.09 - 2 -0.3124806669 1.763D-04 8.936D-03 0.03 0.00 0.02 - 3 -0.3126278320 -1.472D-04 2.805D-03 0.03 0.00 0.02 - 4 -0.3126494623 -2.163D-05 7.280D-04 0.03 0.00 0.02 - 5 -0.3126632446 -1.378D-05 1.291D-04 0.03 0.00 0.02 - 6 -0.3126678475 -4.603D-06 3.188D-05 0.03 0.00 0.02 - 7 -0.3126696093 -1.762D-06 9.196D-06 0.03 0.00 0.02 - 8 -0.3126705407 -9.315D-07 2.596D-06 0.03 0.00 0.02 - 9 -0.3126709042 -3.634D-07 4.895D-07 0.03 0.00 0.02 - 10 -0.3126709723 -6.816D-08 2.250D-07 0.03 0.00 0.02 - 11 -0.3126709885 -1.618D-08 5.499D-08 0.03 0.00 0.02 - 12 -0.3126709894 -9.145D-10 1.362D-08 0.03 0.00 0.02 - 13 -0.3126709901 -7.200D-10 4.598D-09 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3126709561 -3.127D-01 1.313D-09 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3126709561 4.185D-11 3.268D-10 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.951371394635200 - CCSD corr. energy: -0.312670990139470 - Total CCSD energy: -109.264042384774600 - memory 209712590 + Reference energy: -108.951371428800343 + CCSD corr. energy: -0.312670956078204 + Total CCSD energy: -109.264042384878550 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067199426244272 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.245471529833932 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.387684194545121 + Total SCS-CCSD energy: -109.339055623345459 + memory 26211692 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; memavail= 209712473 - memory available/node 209712473 +nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 + memory available/node 26211564 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 - commencing integral evaluation 1 + commencing integral evaluation 1 at 22.47 + symmetry use T commencing triples evaluation - blocking 1 - Time for integral evaluation pass 1 0.07 - Time for triples evaluation pass 1 0.03 + Time for integral evaluation pass 1 0.19 + Time for triples evaluation pass 1 0.09 - pseudo-e(mp4) -0.13077215683531E-01 - pseudo-e(mp5) 0.73653486023567E-03 - e(t) -0.12340680823295E-01 + pseudo-e(mp4) -0.13077210144417E-01 + pseudo-e(mp5) 0.73653420418017E-03 + e(t) -0.12340675940236E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.951371394635200 + Reference energy: -108.951371428800343 - CCSD corr. energy: -0.312670990139470 - T(CCSD) corr. energy: -0.013077215683531 - Total CCSD+T(CCSD) energy: -109.277119600458200 - - CCSD corr. energy: -0.312670990139470 - (T) corr. energy: -0.012340680823295 - Total CCSD(T) energy: -109.276383065597900 + CCSD corr. energy: -0.312670956078204 + T(CCSD) corr. energy: -0.013077210144417 + Total CCSD+T(CCSD) energy: -109.277119595022967 + CCSD corr. energy: -0.312670956078204 + (T) corr. energy: -0.012340675940236 + Total CCSD(T) energy: -109.276383060818787 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 13 0.03 0.03 0.03 0.03 0.00 - t2pm 13 0.01 0.01 0.01 0.01 0.00 - sxy 13 0.09 0.01 0.08 0.12 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 130 0.08 0.07 0.10 0.13 0.00 - idx2 130 0.05 0.04 0.05 0.05 0.00 - idx34 13 0.00 0.00 0.00 0.00 0.00 - ht2pm 13 0.02 0.02 0.02 0.02 0.00 - itm 13 0.11 0.11 0.11 0.11 0.00 - pdiis 13 0.00 0.00 0.00 0.00 0.00 - r_read 120 0.01 0.00 0.01 0.01 0.00 - triples 1 0.07 0.07 0.07 0.07 0.00 - trpdrv 1 0.01 0.01 0.01 0.01 0.00 - dovvv 420 0.01 0.01 0.01 0.01 0.00 - doooo 420 0.00 0.00 0.00 0.00 0.00 - tengy 350 0.01 0.00 0.00 0.01 0.00 - Total 0.61 0.61 0.61 0.61 0.00 - Reference energy -109.27638307 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.02 0.02 0.02 0.02 0.00 + pampt 2 0.01 0.01 0.01 0.01 0.00 + t2pm 2 0.02 0.02 0.02 0.02 0.00 + sxy 2 0.01 0.00 0.01 0.01 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 78 0.02 0.01 0.01 0.02 0.00 + idx2 78 0.02 0.02 0.02 0.02 0.00 + idx34 2 0.00 0.00 0.00 0.00 0.00 + ht2pm 2 0.01 0.01 0.01 0.01 0.00 + itm 2 0.04 0.04 0.04 0.04 0.00 + pdiis 2 0.00 0.00 0.00 0.00 0.00 + r_read 39 0.00 0.00 0.00 0.00 0.00 + triples 1 0.20 0.20 0.20 0.20 0.00 + trpdrv 1 0.04 0.04 0.04 0.04 0.00 + dovvv 1560 0.02 0.02 0.02 0.02 0.00 + doooo 1560 0.01 0.01 0.01 0.01 0.00 + tengy 1300 0.01 0.01 0.01 0.01 0.00 + Total 0.57 0.57 0.57 0.57 0.00 + Reference energy -109.27638306 Saving state for ccsd(t) with suffix numg ./n2.movecs ./n2.t2 - + Finite difference step 1.00000D-02 Use five point formula F NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -8702,7 +9374,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -8711,33 +9383,33 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 20.0s + Forming initial guess at 22.8s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 20.1s + Starting SCF solution at 22.8s @@ -8755,7 +9427,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 9140 No. of bits per label = 8 No. of bits per value = 64 @@ -8764,498 +9436,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9528631801 2.46D-02 1.19D-02 15.0 - 2 -108.9529077232 4.81D-04 2.00D-04 15.0 - 3 -108.9529077366 3.04D-08 1.78D-08 15.1 - 4 -108.9529077366 4.06D-10 2.21D-10 15.1 - movecs_lock 7 5 - movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 - movecs_lock 27 26 - movecs_lock 26 27 + 1 -108.9494755358 2.43D-02 1.17D-02 21.0 + 2 -108.9495194776 4.80D-04 2.07D-04 21.0 + 3 -108.9495194899 2.08D-07 8.62D-08 21.0 + 4 -108.9495194899 8.08D-10 3.44D-10 21.1 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 13 12 + movecs_lock 12 13 + movecs_lock 16 15 + movecs_lock 15 16 + movecs_lock 22 21 + movecs_lock 21 22 + movecs_lock 27 26 + movecs_lock 26 27 Final RHF results ------------------ - Total SCF energy = -108.952907736620 - One-electron energy = -193.920392763199 - Two-electron energy = 61.508164057260 - Nuclear repulsion energy = 23.459320969320 - - Time for solution = 0.1s + Total SCF energy = -108.949519489918 + One-electron energy = -193.307175611855 + Two-electron energy = 61.211760379279 + Nuclear repulsion energy = 23.145895742658 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - Final eigenvalues - ----------------- - - 1 - 1 -15.6888 - 2 -15.6856 - 3 -1.4656 - 4 -0.7766 - 5 -0.6049 - 6 -0.6049 - 7 -0.6256 - 8 0.1716 - 9 0.1716 - 10 0.5922 - 11 0.8229 - 12 0.8744 - 13 0.8744 - 14 0.9914 - 15 1.0493 - 16 1.0493 - 17 1.1328 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.568559D+01 Symmetry=b1u - MO Center= 3.6D-23, -3.1D-24, 2.0D-17, r^2= 3.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.708348 1 N s 15 -0.708348 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.465590D+00 Symmetry=ag - MO Center= -4.5D-20, 5.0D-22, -5.6D-18, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.334223 1 N s 16 0.334223 2 N s - 6 0.216013 1 N pz 20 -0.216013 2 N pz - 17 0.196011 2 N s 3 0.196011 1 N s - - Vector 4 Occ=2.000000D+00 E=-7.765683D-01 Symmetry=b1u - MO Center= -3.4D-20, 1.4D-21, 1.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.422171 1 N s 17 -0.422171 2 N s - 16 -0.328616 2 N s 2 0.328616 1 N s - 6 -0.214448 1 N pz 20 -0.214448 2 N pz - - Vector 5 Occ=2.000000D+00 E=-6.049409D-01 Symmetry=b2u - MO Center= 1.9D-35, 1.2D-19, -1.2D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.425850 1 N py 19 0.425850 2 N py - 8 0.258613 1 N py 22 0.258613 2 N py - - Vector 6 Occ=2.000000D+00 E=-6.049409D-01 Symmetry=b3u - MO Center= -1.9D-17, -1.2D-33, 1.0D-17, r^2= 9.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.425850 1 N px 18 0.425850 2 N px - 7 0.258613 1 N px 21 0.258613 2 N px - - Vector 7 Occ=2.000000D+00 E=-6.255621D-01 Symmetry=ag - MO Center= 1.5D-19, -2.6D-21, 4.4D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.454441 1 N pz 20 -0.454441 2 N pz - 17 -0.329013 2 N s 3 -0.329013 1 N s - 9 0.214183 1 N pz 23 -0.214183 2 N pz - - Vector 8 Occ=0.000000D+00 E= 1.716279D-01 Symmetry=b2g - MO Center= -4.0D-18, 2.9D-33, -6.6D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.670904 1 N px 21 -0.670904 2 N px - 18 -0.428674 2 N px 4 0.428674 1 N px - - Vector 9 Occ=0.000000D+00 E= 1.716279D-01 Symmetry=b3g - MO Center= -1.6D-37, 2.2D-21, -1.1D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.670904 1 N py 22 -0.670904 2 N py - 19 -0.428674 2 N py 5 0.428674 1 N py - - Vector 10 Occ=0.000000D+00 E= 5.921510D-01 Symmetry=b1u - MO Center= -5.5D-19, 2.3D-26, 2.9D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.849603 1 N s 17 -3.849603 2 N s - 9 2.597574 1 N pz 23 2.597574 2 N pz - 2 0.169634 1 N s 16 -0.169634 2 N s - - Vector 11 Occ=0.000000D+00 E= 8.229246D-01 Symmetry=ag - MO Center= 1.8D-17, -1.3D-19, -3.7D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.940671 1 N pz 23 -0.940671 2 N pz - 6 -0.463637 1 N pz 20 0.463637 2 N pz - 2 -0.299097 1 N s 16 -0.299097 2 N s - 1 -0.156497 1 N s 15 -0.156497 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.743587D-01 Symmetry=b2u - MO Center= -2.7D-34, 6.6D-18, -2.8D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.644686 1 N py 19 0.644686 2 N py - 8 -0.620156 1 N py 22 -0.620156 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.743587D-01 Symmetry=b3u - MO Center= 2.2D-20, 2.0D-35, 1.3D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.644686 1 N px 18 0.644686 2 N px - 7 -0.620156 1 N px 21 -0.620156 2 N px - - Vector 14 Occ=0.000000D+00 E= 9.913501D-01 Symmetry=ag - MO Center= 2.3D-19, -4.1D-18, -3.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039323 1 N s 16 1.039323 2 N s - 17 -0.934544 2 N s 3 -0.934544 1 N s - 1 0.427423 1 N s 15 0.427423 2 N s - 20 0.266392 2 N pz 6 -0.266392 1 N pz - 9 0.180843 1 N pz 23 -0.180843 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b3g - MO Center= -5.0D-44, 5.9D-24, 5.2D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.152489 1 N py 22 -1.152489 2 N py - 19 0.732077 2 N py 5 -0.732077 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b2g - MO Center= 1.4D-20, -9.2D-37, 1.7D-18, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.152489 1 N px 21 -1.152489 2 N px - 18 0.732077 2 N px 4 -0.732077 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.132757D+00 Symmetry=b1u - MO Center= -8.4D-18, 1.0D-17, 1.7D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.758495 2 N pz 6 0.758495 1 N pz - 3 0.533460 1 N s 17 -0.533460 2 N s - 23 -0.247439 2 N pz 9 -0.247439 1 N pz - 26 0.228451 2 N d 0 12 -0.228451 1 N d 0 - 2 -0.211691 1 N s 16 0.211691 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 30.546014221263 0.000000000000 0.000000000000 - 0.000000000000 30.546014221263 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 - 2 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.559191 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -7.559191 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.672440 0.000000 15.269659 - - - Parallel integral file used 8 records with 0 large values - - - - Four-Index Transformation - ------------------------- - Number of basis functions: 28 - Number of shells: 12 - Number of occupied orbitals: 7 - Number of occ. correlated orbitals: 5 - Block length: 16 - Superscript MO index range: 3 - 7 - Subscript MO index range: 3 - 28 - MO coefficients read from: ./n2.movecs - Number of operator matrices in core: 30 - Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 - ------------------------------------------ - MP2 Energy (coupled cluster initial guess) - ------------------------------------------ - Reference energy: -108.952907736619500 - MP2 Corr. energy: -0.308601266517390 - Total MP2 energy: -109.261509003136900 - - - **************************************************************************** - the segmented parallel ccsd program: 8 nodes - **************************************************************************** - - - - - level of theory ccsd(t) - number of core 2 - number of occupied 5 - number of virtual 21 - number of deleted 0 - total functions 28 - number of shells 12 - basis label 566 - - - - ***** ccsd parameters ***** - iprt = 0 - convi = 0.100E-07 - maxit = 20 - mxvec = 5 - memory 209712590 - Restarting from old vector in ./n2.t2 - - -------------------------------------------------------------------------- - iter correlation delta rms T2 Non-T2 Main - energy energy error ampl ampl Block - time time time -------------------------------------------------------------------------- - 1 -0.3115053211 -3.115D-01 9.487D-02 0.11 0.00 0.10 - 2 -0.3096677466 1.838D-03 1.458D-02 0.03 0.00 0.02 - 3 -0.3110363074 -1.369D-03 8.818D-03 0.03 0.00 0.02 - 4 -0.3108840335 1.523D-04 6.142D-04 0.03 0.00 0.02 - 5 -0.3109739672 -8.993D-05 2.175D-05 0.03 0.00 0.02 - 6 -0.3109747831 -8.159D-07 2.207D-05 0.03 0.00 0.02 - 7 -0.3109762682 -1.485D-06 5.656D-06 0.03 0.00 0.02 - 8 -0.3109767355 -4.673D-07 1.843D-06 0.03 0.00 0.02 - 9 -0.3109768666 -1.311D-07 1.199D-06 0.03 0.00 0.02 - 10 -0.3109769307 -6.403D-08 4.409D-08 0.03 0.00 0.02 - 11 -0.3109769353 -4.573D-09 1.664D-08 0.03 0.00 0.02 - 12 -0.3109769395 -4.276D-09 6.790D-09 0.03 0.00 0.02 - *************converged************* -------------------------------------------------------------------------- - - ----------- - CCSD Energy - ----------- - Reference energy: -108.952907736619500 - CCSD corr. energy: -0.310976939531853 - Total CCSD energy: -109.263884676151400 - memory 209712590 - - -*********triples calculation********* - -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; memavail= 209712473 - memory available/node 209712473 - total number of virtual orbitals 21 - number of virtuals per integral pass 21 - number of integral evaluations 1 - number of occupied per triples pass 5 - number of triples passes 1 - - commencing integral evaluation 1 - commencing triples evaluation - blocking 1 - Time for integral evaluation pass 1 0.07 - Time for triples evaluation pass 1 0.03 - - pseudo-e(mp4) -0.12804848585488E-01 - pseudo-e(mp5) 0.70425652999158E-03 - e(t) -0.12100592055496E-01 - - -------------- - CCSD(T) Energy - -------------- - Reference energy: -108.952907736619500 - - CCSD corr. energy: -0.310976939531853 - T(CCSD) corr. energy: -0.012804848585488 - Total CCSD+T(CCSD) energy: -109.276689524736900 - - CCSD corr. energy: -0.310976939531853 - (T) corr. energy: -0.012100592055496 - Total CCSD(T) energy: -109.275985268206900 - - routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 12 0.03 0.03 0.03 0.03 0.00 - t2pm 12 0.01 0.01 0.01 0.01 0.00 - sxy 12 0.09 0.01 0.08 0.12 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 120 0.08 0.07 0.09 0.12 0.00 - idx2 120 0.05 0.03 0.05 0.06 0.00 - idx34 12 0.00 0.00 0.00 0.00 0.00 - ht2pm 12 0.02 0.02 0.02 0.02 0.00 - itm 12 0.11 0.11 0.11 0.11 0.00 - pdiis 12 0.00 0.00 0.00 0.00 0.00 - r_read 110 0.01 0.00 0.01 0.01 0.00 - triples 1 0.07 0.07 0.07 0.07 0.00 - trpdrv 1 0.01 0.01 0.01 0.01 0.00 - dovvv 450 0.01 0.01 0.01 0.01 0.00 - doooo 450 0.00 0.00 0.00 0.00 0.00 - tengy 375 0.01 0.00 0.00 0.01 0.00 - Total 0.60 0.60 0.60 0.60 0.00 - step 1 energy -109.27598527 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 28 - atoms = 2 - closed shells = 7 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./n2.movecs - output vectors = ./n2.movecs - use symmetry = T - symmetry adapt = T - lock orbitals = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - n cc-pvdz 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - - Forming initial guess at 21.0s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 21.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-08 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./n2.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -108.9494754955 2.43D-02 1.17D-02 15.9 - 2 -108.9495194372 4.80D-04 2.07D-04 15.9 - 3 -108.9495194495 2.08D-07 8.62D-08 15.9 - 4 -108.9495194495 8.08D-10 3.44D-10 16.0 - movecs_lock 7 5 - movecs_lock 5 7 - movecs_lock 13 12 - movecs_lock 12 13 - movecs_lock 16 15 - movecs_lock 15 16 - movecs_lock 27 26 - movecs_lock 26 27 - - - Final RHF results - ------------------ - - Total SCF energy = -108.949519449546 - One-electron energy = -193.307169476817 - Two-electron energy = 61.211757413879 - Nuclear repulsion energy = 23.145892613391 - - Time for solution = 0.2s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -9277,133 +9501,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0460 16 1.0460 17 1.1103 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.569056D+01 Symmetry=b1u - MO Center= -7.3D-23, 5.6D-24, 1.3D-17, r^2= 3.3D-01 + MO Center= 2.1D-23, -3.2D-23, 4.5D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.708267 1 N s 15 -0.708267 2 N s - + Vector 3 Occ=2.000000D+00 E=-1.454632D+00 Symmetry=ag - MO Center= 4.4D-20, -5.1D-22, 3.7D-17, r^2= 4.6D-01 + MO Center= -3.8D-21, -8.9D-21, 3.3D-17, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334471 1 N s 16 0.334471 2 N s 6 0.212436 1 N pz 20 -0.212436 2 N pz - 17 0.199883 2 N s 3 0.199883 1 N s - - Vector 4 Occ=2.000000D+00 E=-7.813777D-01 Symmetry=b1u - MO Center= 3.5D-20, -1.4D-21, -4.7D-17, r^2= 1.3D+00 + 3 0.199883 1 N s 17 0.199883 2 N s + + Vector 4 Occ=2.000000D+00 E=-7.813776D-01 Symmetry=b1u + MO Center= -9.4D-38, -1.8D-36, -1.2D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422668 1 N s 17 -0.422668 2 N s - 16 -0.330902 2 N s 2 0.330902 1 N s + 2 0.330902 1 N s 16 -0.330902 2 N s 6 -0.211481 1 N pz 20 -0.211481 2 N pz - - Vector 5 Occ=2.000000D+00 E=-5.987491D-01 Symmetry=b2u - MO Center= -2.0D-36, 1.3D-19, 2.0D-39, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.424733 1 N py 19 0.424733 2 N py - 8 0.261886 1 N py 22 0.261886 2 N py - - Vector 6 Occ=2.000000D+00 E=-5.987491D-01 Symmetry=b3u - MO Center= -1.9D-17, -1.2D-33, -1.0D-17, r^2= 9.2D-01 + + Vector 5 Occ=2.000000D+00 E=-5.987492D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, 3.5D-18, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424733 1 N px 18 0.424733 2 N px 7 0.261886 1 N px 21 0.261886 2 N px - + + Vector 6 Occ=2.000000D+00 E=-5.987492D-01 Symmetry=b2u + MO Center= -5.2D-31, -3.7D-18, -3.6D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.424733 1 N py 19 0.424733 2 N py + 8 0.261886 1 N py 22 0.261886 2 N py + Vector 7 Occ=2.000000D+00 E=-6.242149D-01 Symmetry=ag - MO Center= -1.6D-19, 3.4D-21, 1.0D-16, r^2= 1.3D+00 + MO Center= 1.4D-36, 8.6D-34, 4.2D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454799 1 N pz 20 -0.454799 2 N pz - 17 -0.325723 2 N s 3 -0.325723 1 N s - 23 -0.215969 2 N pz 9 0.215969 1 N pz - - Vector 8 Occ=0.000000D+00 E= 1.638297D-01 Symmetry=b2g - MO Center= -4.8D-18, 2.9D-33, -2.6D-17, r^2= 1.4D+00 + 3 -0.325723 1 N s 17 -0.325723 2 N s + 9 0.215969 1 N pz 23 -0.215969 2 N pz + + Vector 8 Occ=0.000000D+00 E= 1.638298D-01 Symmetry=b2g + MO Center= 3.3D-19, -3.2D-33, 1.2D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.658521 1 N px 21 -0.658521 2 N px - 18 -0.430404 2 N px 4 0.430404 1 N px - - Vector 9 Occ=0.000000D+00 E= 1.638297D-01 Symmetry=b3g - MO Center= 1.6D-37, -2.1D-21, 3.9D-17, r^2= 1.4D+00 + 4 0.430404 1 N px 18 -0.430404 2 N px + + Vector 9 Occ=0.000000D+00 E= 1.638298D-01 Symmetry=b3g + MO Center= 8.8D-34, -1.5D-18, 2.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.658521 1 N py 22 -0.658521 2 N py - 19 -0.430404 2 N py 5 0.430404 1 N py - - Vector 10 Occ=0.000000D+00 E= 5.868754D-01 Symmetry=b1u - MO Center= -2.1D-19, 6.0D-22, 1.3D-15, r^2= 3.2D+00 + 5 0.430404 1 N py 19 -0.430404 2 N py + + Vector 10 Occ=0.000000D+00 E= 5.868755D-01 Symmetry=b1u + MO Center= 2.0D-20, -4.7D-20, -5.1D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 3.669905 1 N s 17 -3.669905 2 N s + 3 3.669907 1 N s 17 -3.669907 2 N s 9 2.526080 1 N pz 23 2.526080 2 N pz 2 0.171625 1 N s 16 -0.171625 2 N s - - Vector 11 Occ=0.000000D+00 E= 8.285537D-01 Symmetry=ag - MO Center= 1.8D-17, -1.3D-19, -4.0D-16, r^2= 2.2D+00 + + Vector 11 Occ=0.000000D+00 E= 8.285536D-01 Symmetry=ag + MO Center= 2.1D-18, 4.9D-18, 7.0D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.930534 1 N pz 23 -0.930534 2 N pz - 20 0.470663 2 N pz 6 -0.470663 1 N pz - 16 -0.293182 2 N s 2 -0.293182 1 N s + 9 0.930535 1 N pz 23 -0.930535 2 N pz + 6 -0.470662 1 N pz 20 0.470662 2 N pz + 2 -0.293182 1 N s 16 -0.293182 2 N s 1 -0.153685 1 N s 15 -0.153685 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b2u - MO Center= -2.3D-34, 6.7D-18, -3.5D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.649335 1 N py 19 0.649335 2 N py - 8 -0.620657 1 N py 22 -0.620657 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b3u - MO Center= 5.8D-20, -4.3D-35, -1.6D-17, r^2= 1.8D+00 + + Vector 12 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b3u + MO Center= 2.9D-22, 7.1D-32, 1.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649335 1 N px 18 0.649335 2 N px 7 -0.620657 1 N px 21 -0.620657 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.784328D-01 Symmetry=b2u + MO Center= -7.8D-32, 2.8D-18, -8.7D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.649335 1 N py 19 0.649335 2 N py + 8 -0.620657 1 N py 22 -0.620657 2 N py + Vector 14 Occ=0.000000D+00 E= 9.896814D-01 Symmetry=ag - MO Center= 3.3D-19, -4.2D-18, 1.1D-15, r^2= 1.8D+00 + MO Center= -6.6D-19, -3.8D-18, 9.2D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.041136 1 N s 16 1.041136 2 N s 3 -0.936527 1 N s 17 -0.936527 2 N s 1 0.428167 1 N s 15 0.428167 2 N s - 20 0.260694 2 N pz 6 -0.260694 1 N pz - 23 -0.178972 2 N pz 9 0.178972 1 N pz - - Vector 15 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b3g - MO Center= -1.8D-37, 2.1D-20, -3.4D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.143151 1 N py 22 -1.143151 2 N py - 19 0.730880 2 N py 5 -0.730880 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b2g - MO Center= 4.0D-20, 1.0D-36, 8.2D-17, r^2= 2.0D+00 + 6 -0.260694 1 N pz 20 0.260694 2 N pz + 9 0.178972 1 N pz 23 -0.178972 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b2g + MO Center= 2.1D-21, 5.7D-35, -7.8D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.143151 1 N px 21 -1.143151 2 N px - 18 0.730880 2 N px 4 -0.730880 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.110349D+00 Symmetry=b1u - MO Center= -8.3D-18, 9.9D-18, 1.4D-15, r^2= 1.2D+00 + 4 -0.730880 1 N px 18 0.730880 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.046028D+00 Symmetry=b3g + MO Center= 1.6D-35, -4.9D-20, 3.5D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.763251 2 N pz 6 0.763251 1 N pz - 23 -0.361337 2 N pz 9 -0.361337 1 N pz - 3 0.323668 1 N s 17 -0.323668 2 N s - 26 0.224128 2 N d 0 12 -0.224128 1 N d 0 + 8 1.143151 1 N py 22 -1.143151 2 N py + 5 -0.730880 1 N py 19 0.730880 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.110349D+00 Symmetry=b1u + MO Center= 4.4D-18, -2.7D-17, 2.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.763251 1 N pz 20 0.763251 2 N pz + 9 -0.361336 1 N pz 23 -0.361336 2 N pz + 3 0.323670 1 N s 17 -0.323670 2 N s + 12 -0.224129 1 N d 0 26 0.224129 2 N d 0 2 -0.185374 1 N s 16 0.185374 2 N s - + center of mass -------------- @@ -9411,10 +9635,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.378888536326 0.000000000000 0.000000000000 - 0.000000000000 31.378888536326 0.000000000000 + 31.378880051634 0.000000000000 0.000000000000 + 0.000000000000 31.378880051634 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -9422,30 +9646,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -7.597427 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.597427 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.682683 0.000000 15.686005 - - - Parallel integral file used 8 records with 0 large values - + 2 0 0 2 -8.682683 0.000000 15.686000 + + Parallel integral file used 2 records with 0 large values + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -9458,18 +9682,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.949519449546100 - MP2 Corr. energy: -0.313220702743936 - Total MP2 energy: -109.262740152290100 + Reference energy: -108.949519489918274 + MP2 Corr. energy: -0.313220655425927 + Total MP2 energy: -109.262740145344196 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -9491,7 +9715,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712590 + memory 26211692 Restarting from old vector in ./n2.t2 @@ -9500,118 +9724,143 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3143703149 -3.144D-01 8.579D-03 0.11 0.00 0.10 - 2 -0.3142620892 1.082D-04 6.233D-05 0.03 0.00 0.02 - 3 -0.3143573636 -9.527D-05 3.725D-04 0.03 0.00 0.02 - 4 -0.3143615852 -4.222D-06 6.747D-05 0.03 0.00 0.02 - 5 -0.3143720180 -1.043D-05 2.297D-05 0.03 0.00 0.02 - 6 -0.3143728068 -7.889D-07 4.404D-06 0.03 0.00 0.02 - 7 -0.3143729992 -1.923D-07 6.513D-07 0.03 0.00 0.02 - 8 -0.3143730281 -2.890D-08 2.735D-07 0.03 0.00 0.02 - 9 -0.3143730401 -1.206D-08 1.040D-07 0.03 0.00 0.02 - 10 -0.3143730425 -2.396D-09 8.993D-10 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3143702804 -3.144D-01 9.439D-03 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3142620548 1.082D-04 3.808D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3143559816 -9.393D-05 3.531D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3143613274 -5.346D-06 6.615D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3143714948 -1.017D-05 9.040D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3143726387 -1.144D-06 1.470D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3143729224 -2.837D-07 7.492D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3143729858 -6.341D-08 1.155D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3143730066 -2.079D-08 8.913D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3143730077 -1.108D-09 1.233D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 11 -0.3143730077 -2.136D-11 2.315D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.949519449546100 - CCSD corr. energy: -0.314373042535206 - Total CCSD energy: -109.263892492081300 - memory 209712590 + Reference energy: -108.949519489918274 + CCSD corr. energy: -0.314373007699686 + Total CCSD energy: -109.263892497617960 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067445250902316 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.246927756797370 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.389811384652277 + Total SCS-CCSD energy: -109.339330874570550 + memory 26211692 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; memavail= 209712473 - memory available/node 209712473 +nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 + memory available/node 26211564 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 - commencing integral evaluation 1 + commencing integral evaluation 1 at 24.13 + symmetry use T commencing triples evaluation - blocking 1 - Time for integral evaluation pass 1 0.07 - Time for triples evaluation pass 1 0.03 + Time for integral evaluation pass 1 0.19 + Time for triples evaluation pass 1 0.09 - pseudo-e(mp4) -0.13354845113844E-01 - pseudo-e(mp5) 0.76989607240718E-03 - e(t) -0.12584949041437E-01 + pseudo-e(mp4) -0.13354839302420E-01 + pseudo-e(mp5) 0.76989539905075E-03 + e(t) -0.12584943903369E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.949519449546100 + Reference energy: -108.949519489918274 - CCSD corr. energy: -0.314373042535206 - T(CCSD) corr. energy: -0.013354845113844 - Total CCSD+T(CCSD) energy: -109.277247337195200 - - CCSD corr. energy: -0.314373042535206 - (T) corr. energy: -0.012584949041437 - Total CCSD(T) energy: -109.276477441122800 + CCSD corr. energy: -0.314373007699686 + T(CCSD) corr. energy: -0.013354839302420 + Total CCSD+T(CCSD) energy: -109.277247336920382 + CCSD corr. energy: -0.314373007699686 + (T) corr. energy: -0.012584943903369 + Total CCSD(T) energy: -109.276477441521322 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 10 0.02 0.02 0.02 0.02 0.00 - t2pm 10 0.01 0.01 0.01 0.01 0.00 - sxy 10 0.08 0.01 0.06 0.10 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 100 0.06 0.06 0.07 0.10 0.00 - idx2 100 0.04 0.03 0.04 0.05 0.00 - idx34 10 0.00 0.00 0.00 0.00 0.00 - ht2pm 10 0.01 0.01 0.01 0.01 0.00 - itm 10 0.10 0.10 0.10 0.10 0.00 - pdiis 10 0.00 0.00 0.00 0.00 0.00 - r_read 90 0.00 0.00 0.00 0.01 0.00 - triples 1 0.07 0.07 0.07 0.07 0.00 - trpdrv 1 0.01 0.01 0.01 0.01 0.00 - dovvv 420 0.01 0.01 0.01 0.01 0.00 - doooo 420 0.00 0.00 0.00 0.00 0.00 - tengy 350 0.01 0.00 0.00 0.01 0.00 - Total 0.54 0.54 0.54 0.54 0.00 - step -1 energy -109.27647744 - gradient 0.024609 - - - CCSD ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 n 0.000000 0.000000 -1.051432 0.000000 0.000000 0.017401 - 2 n 0.000000 0.000000 1.051432 0.000000 0.000000 -0.017401 - - - - Deleting state for ccsd(t) with suffix numg - ./n2.movecs - - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -109.27638307 0.0D+00 0.01740 0.01740 0.00000 0.00000 22.0 - 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 1.11279 -0.01740 - + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.03 0.03 0.03 0.03 0.00 + pampt 11 0.06 0.06 0.06 0.06 0.00 + t2pm 11 0.10 0.10 0.10 0.10 0.00 + sxy 11 0.02 0.02 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 429 0.08 0.08 0.08 0.08 0.00 + idx2 429 0.12 0.12 0.12 0.12 0.00 + idx34 11 0.01 0.01 0.01 0.01 0.00 + ht2pm 11 0.06 0.06 0.06 0.06 0.00 + itm 11 0.21 0.21 0.21 0.21 0.00 + pdiis 11 0.01 0.01 0.01 0.01 0.00 + r_read 390 0.00 0.00 0.00 0.00 0.00 + triples 1 0.20 0.20 0.20 0.20 0.00 + trpdrv 1 0.04 0.04 0.04 0.04 0.00 + dovvv 1590 0.02 0.02 0.02 0.02 0.00 + doooo 1590 0.01 0.01 0.01 0.01 0.00 + tengy 1325 0.01 0.01 0.01 0.01 0.00 + Total 1.12 1.12 1.12 1.12 0.00 + step 1 energy -109.27647744 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -9636,7 +9885,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -9645,33 +9894,33 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 22.1s + Forming initial guess at 24.4s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 22.1s + Starting SCF solution at 24.4s @@ -9689,7 +9938,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 9140 No. of bits per label = 8 No. of bits per value = 64 @@ -9698,46 +9947,584 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9498880053 1.94D-02 9.34D-03 16.6 - 2 -108.9499161083 3.54D-05 1.96D-05 16.7 - 3 -108.9499161084 1.46D-10 7.29D-11 16.7 - movecs_lock 7 5 - movecs_lock 5 7 - movecs_lock 13 12 - movecs_lock 12 13 - movecs_lock 16 15 - movecs_lock 15 16 - movecs_lock 27 26 - movecs_lock 26 27 + 1 -108.9528632077 2.46D-02 1.19D-02 22.5 + 2 -108.9529077507 4.81D-04 2.00D-04 22.5 + 3 -108.9529077642 3.04D-08 1.78D-08 22.6 + 4 -108.9529077642 4.06D-10 2.21D-10 22.6 + movecs_lock 7 5 + movecs_lock 5 7 + movecs_lock 9 8 + movecs_lock 8 9 + movecs_lock 27 26 + movecs_lock 26 27 Final RHF results ------------------ - Total SCF energy = -108.949916108441 - One-electron energy = -193.368151467335 - Two-electron energy = 61.241232661970 - Nuclear repulsion energy = 23.177002696924 - - Time for solution = 0.1s + Total SCF energy = -108.952907764198 + One-electron energy = -193.920399038950 + Two-electron energy = 61.508167090842 + Nuclear repulsion energy = 23.459324183910 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + + Final eigenvalues + ----------------- - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u + 1 + 1 -15.6888 + 2 -15.6856 + 3 -1.4656 + 4 -0.7766 + 5 -0.6049 + 6 -0.6049 + 7 -0.6256 + 8 0.1716 + 9 0.1716 + 10 0.5922 + 11 0.8229 + 12 0.8744 + 13 0.8744 + 14 0.9914 + 15 1.0493 + 16 1.0493 + 17 1.1328 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.568559D+01 Symmetry=b1u + MO Center= -1.1D-23, 1.6D-23, 2.8D-17, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.708348 1 N s 15 -0.708348 2 N s + + Vector 3 Occ=2.000000D+00 E=-1.465591D+00 Symmetry=ag + MO Center= -1.4D-20, -3.2D-20, 5.2D-18, r^2= 4.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.334223 1 N s 16 0.334223 2 N s + 6 0.216013 1 N pz 20 -0.216013 2 N pz + 3 0.196011 1 N s 17 0.196011 2 N s + + Vector 4 Occ=2.000000D+00 E=-7.765683D-01 Symmetry=b1u + MO Center= 3.7D-21, -1.3D-20, -7.0D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.422171 1 N s 17 -0.422171 2 N s + 2 0.328616 1 N s 16 -0.328616 2 N s + 6 -0.214448 1 N pz 20 -0.214448 2 N pz + + Vector 5 Occ=2.000000D+00 E=-6.049410D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.3D-30, 1.2D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.425850 1 N px 18 0.425850 2 N px + 7 0.258613 1 N px 21 0.258613 2 N px + + Vector 6 Occ=2.000000D+00 E=-6.049410D-01 Symmetry=b2u + MO Center= -5.3D-31, -3.8D-18, 3.3D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.425850 1 N py 19 0.425850 2 N py + 8 0.258613 1 N py 22 0.258613 2 N py + + Vector 7 Occ=2.000000D+00 E=-6.255621D-01 Symmetry=ag + MO Center= 5.5D-20, 1.3D-19, 4.9D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.454441 1 N pz 20 -0.454441 2 N pz + 3 -0.329013 1 N s 17 -0.329013 2 N s + 9 0.214183 1 N pz 23 -0.214183 2 N pz + + Vector 8 Occ=0.000000D+00 E= 1.716279D-01 Symmetry=b2g + MO Center= 2.6D-19, -3.1D-33, 1.7D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.670905 1 N px 21 -0.670905 2 N px + 4 0.428674 1 N px 18 -0.428674 2 N px + + Vector 9 Occ=0.000000D+00 E= 1.716279D-01 Symmetry=b3g + MO Center= 9.1D-34, -1.3D-18, -8.8D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.670905 1 N py 22 -0.670905 2 N py + 5 0.428674 1 N py 19 -0.428674 2 N py + + Vector 10 Occ=0.000000D+00 E= 5.921511D-01 Symmetry=b1u + MO Center= 5.4D-20, -1.2D-19, -7.4D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.849605 1 N s 17 -3.849605 2 N s + 9 2.597574 1 N pz 23 2.597574 2 N pz + 2 0.169634 1 N s 16 -0.169634 2 N s + + Vector 11 Occ=0.000000D+00 E= 8.229245D-01 Symmetry=ag + MO Center= 2.1D-18, 4.9D-18, 4.9D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.940671 1 N pz 23 -0.940671 2 N pz + 6 -0.463637 1 N pz 20 0.463637 2 N pz + 2 -0.299097 1 N s 16 -0.299097 2 N s + 1 -0.156497 1 N s 15 -0.156497 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.743586D-01 Symmetry=b3u + MO Center= 5.0D-21, -1.3D-31, 1.3D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644686 1 N px 18 0.644686 2 N px + 7 -0.620156 1 N px 21 -0.620156 2 N px + + Vector 13 Occ=0.000000D+00 E= 8.743586D-01 Symmetry=b2u + MO Center= -5.7D-32, 2.7D-18, 1.4D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.644686 1 N py 19 0.644686 2 N py + 8 -0.620156 1 N py 22 -0.620156 2 N py + + Vector 14 Occ=0.000000D+00 E= 9.913501D-01 Symmetry=ag + MO Center= -6.7D-19, -3.8D-18, -7.3D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.039323 1 N s 16 1.039323 2 N s + 3 -0.934544 1 N s 17 -0.934544 2 N s + 1 0.427423 1 N s 15 0.427423 2 N s + 6 -0.266392 1 N pz 20 0.266392 2 N pz + 9 0.180843 1 N pz 23 -0.180843 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b2g + MO Center= 3.0D-24, -2.6D-43, 1.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.152489 1 N px 21 -1.152489 2 N px + 4 -0.732077 1 N px 18 0.732077 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.049309D+00 Symmetry=b3g + MO Center= -1.4D-35, 6.1D-20, -6.3D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.152489 1 N py 22 -1.152489 2 N py + 5 -0.732077 1 N py 19 0.732077 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.132757D+00 Symmetry=b1u + MO Center= 4.5D-18, -2.8D-17, 1.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.758495 1 N pz 20 0.758495 2 N pz + 3 0.533462 1 N s 17 -0.533462 2 N s + 9 -0.247438 1 N pz 23 -0.247438 2 N pz + 12 -0.228451 1 N d 0 26 0.228451 2 N d 0 + 2 -0.211691 1 N s 16 0.211691 2 N s + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 30.546005849931 0.000000000000 0.000000000000 + 0.000000000000 30.546005849931 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 + 2 N 7 7.00 2.00 0.86 0.89 2.12 1.07 0.06 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 14.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -7.559191 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -7.559191 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -8.672440 0.000000 15.269655 + + + Parallel integral file used 2 records with 0 large values + + + + Four-Index Transformation + ------------------------- + Number of basis functions: 28 + Number of shells: 12 + Number of occupied orbitals: 7 + Number of occ. correlated orbitals: 5 + Block length: 16 + Superscript MO index range: 3 - 7 + Subscript MO index range: 3 - 28 + MO coefficients read from: ./n2.movecs + Number of operator matrices in core: 30 + Half-transformed integrals produced + + Pass: 1 Index range: 3 - 7 Time: 0.13 + ------------------------------------------ + MP2 Energy (coupled cluster initial guess) + ------------------------------------------ + Reference energy: -108.952907764198301 + MP2 Corr. energy: -0.308601220339884 + Total MP2 energy: -109.261508984538182 + + + **************************************************************************** + the segmented parallel ccsd program: 2 nodes + **************************************************************************** + + + + + level of theory ccsd(t) + number of core 2 + number of occupied 5 + number of virtual 21 + number of deleted 0 + total functions 28 + number of shells 12 + basis label 566 + + + + ***** ccsd parameters ***** + iprt = 0 + convi = 0.100E-07 + maxit = 20 + mxvec = 5 + memory 26211692 + Restarting from old vector in ./n2.t2 + + +------------------------------------------------------------------------- + iter correlation delta rms T2 Non-T2 Main + energy energy error ampl ampl Block + time time time +------------------------------------------------------------------------- + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3109868514 -3.110D-01 9.381D-03 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3110802536 -9.340D-05 4.064D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3109937892 8.646D-05 3.206D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3109875884 6.201D-06 6.184D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3109782679 9.321D-06 9.155D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3109772467 1.021D-06 9.036D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3109769820 2.647D-07 6.802D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3109769260 5.601D-08 5.642D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3109769071 1.888D-08 7.684D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3109769062 9.136D-10 1.109D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 11 -0.3109769061 4.648D-11 1.993D-09 0.06 0.00 0.02 + *************converged************* +------------------------------------------------------------------------- + + ----------- + CCSD Energy + ----------- + Reference energy: -108.952907764198301 + CCSD corr. energy: -0.310976906127850 + Total CCSD energy: -109.263884670326149 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.066951409768019 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.244025496359831 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.385567473414846 + Total SCS-CCSD energy: -109.338475237613153 + memory 26211692 + + +*********triples calculation********* + +nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 + memory available/node 26211564 + total number of virtual orbitals 21 + number of virtuals per integral pass 21 + number of integral evaluations 1 + number of occupied per triples pass 5 + number of triples passes 1 + + commencing integral evaluation 1 at 25.79 + symmetry use T + commencing triples evaluation - blocking 1 + Time for integral evaluation pass 1 0.19 + Time for triples evaluation pass 1 0.09 + + pseudo-e(mp4) -0.12804843189124E-01 + pseudo-e(mp5) 0.70425590375220E-03 + e(t) -0.12100587285371E-01 + + -------------- + CCSD(T) Energy + -------------- + Reference energy: -108.952907764198301 + + CCSD corr. energy: -0.310976906127850 + T(CCSD) corr. energy: -0.012804843189124 + Total CCSD+T(CCSD) energy: -109.276689513515279 + + CCSD corr. energy: -0.310976906127850 + (T) corr. energy: -0.012100587285371 + Total CCSD(T) energy: -109.275985257611524 + + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.03 0.03 0.03 0.03 0.00 + pampt 11 0.06 0.06 0.06 0.06 0.00 + t2pm 11 0.10 0.10 0.10 0.10 0.00 + sxy 11 0.02 0.02 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 429 0.08 0.08 0.08 0.08 0.00 + idx2 429 0.11 0.11 0.11 0.12 0.00 + idx34 11 0.01 0.01 0.01 0.01 0.00 + ht2pm 11 0.06 0.06 0.06 0.06 0.00 + itm 11 0.20 0.20 0.20 0.20 0.00 + pdiis 11 0.01 0.01 0.01 0.01 0.00 + r_read 390 0.00 0.00 0.00 0.00 0.00 + triples 1 0.20 0.20 0.20 0.20 0.00 + trpdrv 1 0.04 0.04 0.05 0.05 0.00 + dovvv 1620 0.02 0.02 0.02 0.02 0.00 + doooo 1620 0.01 0.01 0.01 0.01 0.00 + tengy 1350 0.01 0.01 0.01 0.01 0.00 + Total 1.11 1.11 1.11 1.11 0.00 + step -1 energy -109.27598526 + gradient -0.024609 + + + CCSD ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 n 0.000000 0.000000 -1.051432 0.000000 0.000000 0.017401 + 2 n 0.000000 0.000000 1.051432 0.000000 0.000000 -0.017401 + + + + Deleting state for ccsd(t) with suffix numg + ./n2.movecs + + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -109.27638306 0.0D+00 0.01740 0.01740 0.00000 0.00000 26.1 + + + + + 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 1.11279 -0.01740 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 28 + atoms = 2 + closed shells = 7 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./n2.movecs + output vectors = ./n2.movecs + use symmetry = T + symmetry adapt = T + lock orbitals = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n cc-pvdz 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 1 + b1g 1 + b1u 7 + b2g 3 + b2u 3 + b3g 3 + b3u 3 + + + Forming initial guess at 26.1s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + + + Starting SCF solution at 26.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-08 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./n2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 9140 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -108.9498880113 1.94D-02 9.34D-03 24.1 + 2 -108.9499161155 3.54D-05 1.96D-05 24.1 + 3 -108.9499161156 1.46D-10 7.30D-11 24.1 + movecs_lock 7 5 + movecs_lock 5 7 + movecs_lock 9 8 + movecs_lock 8 9 + movecs_lock 22 21 + movecs_lock 21 22 + movecs_lock 27 26 + movecs_lock 26 27 + + + Final RHF results + ------------------ + + Total SCF energy = -108.949916115591 + One-electron energy = -193.368152603376 + Two-electron energy = 61.241233211108 + Nuclear repulsion energy = 23.177003276676 + + Time for solution = 0.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -9759,133 +10546,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0464 16 1.0464 17 1.1126 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.569006D+01 Symmetry=b1u - MO Center= -6.2D-23, 4.8D-24, -1.4D-17, r^2= 3.3D-01 + MO Center= 1.8D-23, -2.7D-23, -8.2D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.708275 1 N s 15 -0.708275 2 N s - + Vector 3 Occ=2.000000D+00 E=-1.455728D+00 Symmetry=ag - MO Center= 3.5D-20, -4.1D-22, -3.5D-17, r^2= 4.5D-01 + MO Center= -4.8D-21, -1.1D-20, -5.6D-18, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334447 1 N s 16 0.334447 2 N s 6 0.212797 1 N pz 20 -0.212797 2 N pz - 17 0.199492 2 N s 3 0.199492 1 N s - + 3 0.199492 1 N s 17 0.199492 2 N s + Vector 4 Occ=2.000000D+00 E=-7.808970D-01 Symmetry=b1u - MO Center= 2.8D-20, -1.1D-21, -9.0D-17, r^2= 1.3D+00 + MO Center= -8.9D-38, 1.4D-37, -3.0D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422619 1 N s 17 -0.422619 2 N s - 16 -0.330674 2 N s 2 0.330674 1 N s + 2 0.330674 1 N s 16 -0.330674 2 N s 6 -0.211781 1 N pz 20 -0.211781 2 N pz - - Vector 5 Occ=2.000000D+00 E=-5.993638D-01 Symmetry=b2u - MO Center= 1.7D-37, 1.3D-19, -4.7D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.424843 1 N py 19 0.424843 2 N py - 8 0.261560 1 N py 22 0.261560 2 N py - - Vector 6 Occ=2.000000D+00 E=-5.993638D-01 Symmetry=b3u - MO Center= -1.9D-17, -1.2D-33, -6.9D-18, r^2= 9.2D-01 + + Vector 5 Occ=2.000000D+00 E=-5.993638D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, 1.4D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424843 1 N px 18 0.424843 2 N px 7 0.261560 1 N px 21 0.261560 2 N px - + + Vector 6 Occ=2.000000D+00 E=-5.993638D-01 Symmetry=b2u + MO Center= -5.2D-31, -3.8D-18, -4.5D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.424843 1 N py 19 0.424843 2 N py + 8 0.261560 1 N py 22 0.261560 2 N py + Vector 7 Occ=2.000000D+00 E=-6.243528D-01 Symmetry=ag - MO Center= -1.3D-19, 8.2D-22, 1.3D-16, r^2= 1.3D+00 + MO Center= 2.4D-20, 5.7D-20, -3.1D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454763 1 N pz 20 -0.454763 2 N pz - 17 -0.326059 2 N s 3 -0.326059 1 N s + 3 -0.326059 1 N s 17 -0.326059 2 N s 9 0.215789 1 N pz 23 -0.215789 2 N pz - - Vector 8 Occ=0.000000D+00 E= 1.646063D-01 Symmetry=b2g - MO Center= -4.7D-18, 2.9D-33, 9.8D-17, r^2= 1.4D+00 + + Vector 8 Occ=0.000000D+00 E= 1.646064D-01 Symmetry=b2g + MO Center= 3.2D-19, -3.2D-33, -5.1D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.659739 1 N px 21 -0.659739 2 N px - 18 -0.430235 2 N px 4 0.430235 1 N px - - Vector 9 Occ=0.000000D+00 E= 1.646063D-01 Symmetry=b3g - MO Center= 1.3D-37, -1.7D-21, -9.0D-17, r^2= 1.4D+00 + 4 0.430235 1 N px 18 -0.430235 2 N px + + Vector 9 Occ=0.000000D+00 E= 1.646064D-01 Symmetry=b3g + MO Center= 8.8D-34, -1.4D-18, 2.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.659739 1 N py 22 -0.659739 2 N py - 19 -0.430235 2 N py 5 0.430235 1 N py - + 5 0.430235 1 N py 19 -0.430235 2 N py + Vector 10 Occ=0.000000D+00 E= 5.874301D-01 Symmetry=b1u - MO Center= -1.9D-19, -2.4D-27, 2.2D-15, r^2= 3.2D+00 + MO Center= 2.3D-20, -5.2D-20, -1.4D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.687732 1 N s 17 -3.687732 2 N s 9 2.533304 1 N pz 23 2.533304 2 N pz 2 0.171417 1 N s 16 -0.171417 2 N s - + Vector 11 Occ=0.000000D+00 E= 8.279851D-01 Symmetry=ag - MO Center= 1.8D-17, -1.2D-19, 1.5D-15, r^2= 2.2D+00 + MO Center= 2.1D-18, 4.9D-18, -6.1D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.931528 2 N pz 9 0.931528 1 N pz - 20 0.469947 2 N pz 6 -0.469947 1 N pz + 9 0.931528 1 N pz 23 -0.931528 2 N pz + 6 -0.469947 1 N pz 20 0.469947 2 N pz 2 -0.293823 1 N s 16 -0.293823 2 N s - 15 -0.153988 2 N s 1 -0.153988 1 N s - - Vector 12 Occ=0.000000D+00 E= 8.780317D-01 Symmetry=b2u - MO Center= -2.3D-34, 6.7D-18, -4.3D-18, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.648873 1 N py 19 0.648873 2 N py - 8 -0.620607 1 N py 22 -0.620607 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.780317D-01 Symmetry=b3u - MO Center= 7.9D-20, -3.6D-35, 7.8D-18, r^2= 1.8D+00 + 1 -0.153988 1 N s 15 -0.153988 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.780317D-01 Symmetry=b3u + MO Center= 1.9D-21, -3.8D-33, -2.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648873 1 N px 18 0.648873 2 N px 7 -0.620607 1 N px 21 -0.620607 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.780317D-01 Symmetry=b2u + MO Center= -7.6D-32, 2.7D-18, 7.8D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.648873 1 N py 19 0.648873 2 N py + 8 -0.620607 1 N py 22 -0.620607 2 N py + Vector 14 Occ=0.000000D+00 E= 9.898438D-01 Symmetry=ag - MO Center= 3.2D-19, -4.2D-18, -1.3D-15, r^2= 1.8D+00 + MO Center= -6.6D-19, -3.8D-18, 6.8D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.040942 1 N s 16 1.040942 2 N s - 17 -0.936329 2 N s 3 -0.936329 1 N s + 3 -0.936329 1 N s 17 -0.936329 2 N s 1 0.428087 1 N s 15 0.428087 2 N s - 20 0.261289 2 N pz 6 -0.261289 1 N pz + 6 -0.261289 1 N pz 20 0.261289 2 N pz 9 0.179202 1 N pz 23 -0.179202 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.046350D+00 Symmetry=b3g - MO Center= -1.4D-37, 1.7D-20, 6.9D-18, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.144079 1 N py 22 -1.144079 2 N py - 19 0.731002 2 N py 5 -0.731002 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.046350D+00 Symmetry=b2g - MO Center= -1.1D-20, 8.1D-37, 6.5D-17, r^2= 2.0D+00 + + Vector 15 Occ=0.000000D+00 E= 1.046350D+00 Symmetry=b2g + MO Center= -4.2D-21, 6.3D-43, -2.1D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.144079 1 N px 21 -1.144079 2 N px - 18 0.731002 2 N px 4 -0.731002 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.112569D+00 Symmetry=b1u - MO Center= -8.3D-18, 9.9D-18, 1.3D-15, r^2= 1.2D+00 + 4 -0.731002 1 N px 18 0.731002 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.046350D+00 Symmetry=b3g + MO Center= 1.3D-35, -4.2D-20, 3.0D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.762824 2 N pz 6 0.762824 1 N pz - 23 -0.350192 2 N pz 9 -0.350192 1 N pz + 8 1.144079 1 N py 22 -1.144079 2 N py + 5 -0.731002 1 N py 19 0.731002 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.112569D+00 Symmetry=b1u + MO Center= 4.5D-18, -2.7D-17, 1.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.762824 1 N pz 20 0.762824 2 N pz + 9 -0.350192 1 N pz 23 -0.350192 2 N pz 3 0.343797 1 N s 17 -0.343797 2 N s - 26 0.224579 2 N d 0 12 -0.224579 1 N d 0 + 12 -0.224579 1 N d 0 26 0.224579 2 N d 0 2 -0.187860 1 N s 16 0.187860 2 N s - + center of mass -------------- @@ -9893,10 +10680,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.294706410764 0.000000000000 0.000000000000 - 0.000000000000 31.294706410764 0.000000000000 + 31.294704845145 0.000000000000 0.000000000000 + 0.000000000000 31.294704845145 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -9904,30 +10691,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -7.593619 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.593619 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.681706 0.000000 15.643923 - - - Parallel integral file used 8 records with 0 large values - + 2 0 0 2 -8.681706 0.000000 15.643922 + + Parallel integral file used 2 records with 0 large values + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -9940,18 +10727,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.949916108440600 - MP2 Corr. energy: -0.312751490204548 - Total MP2 energy: -109.262667598645200 + Reference energy: -108.949916115591421 + MP2 Corr. energy: -0.312751481483889 + Total MP2 energy: -109.262667597075307 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -9973,7 +10760,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712747 + memory 26211876 Restarting from old vector in ./n2.t2 @@ -9982,81 +10769,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3140276138 -3.140D-01 6.849D-03 0.11 0.00 0.10 - 2 -0.3139423721 8.524D-05 6.601D-05 0.03 0.00 0.02 - 3 -0.3140178644 -7.549D-05 2.948D-04 0.03 0.00 0.02 - 4 -0.3140213267 -3.462D-06 5.373D-05 0.03 0.00 0.02 - 5 -0.3140295901 -8.263D-06 1.818D-05 0.03 0.00 0.02 - 6 -0.3140302132 -6.231D-07 3.483D-06 0.03 0.00 0.02 - 7 -0.3140303661 -1.529D-07 5.120D-07 0.03 0.00 0.02 - 8 -0.3140303889 -2.277D-08 2.141D-07 0.03 0.00 0.02 - 9 -0.3140303984 -9.584D-09 8.185D-08 0.03 0.00 0.02 - 10 -0.3140304003 -1.879D-09 9.144D-11 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3140276075 -3.140D-01 7.538D-03 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3139423640 8.524D-05 3.067D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3140167970 -7.443D-05 2.795D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3140211422 -4.345D-06 5.253D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3140291973 -8.055D-06 7.258D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3140301012 -9.040D-07 1.133D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3140303263 -2.251D-07 5.929D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3140303764 -5.005D-08 8.799D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3140303928 -1.646D-08 7.019D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3140303937 -8.685D-10 9.747D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.949916108440600 - CCSD corr. energy: -0.314030400325563 - Total CCSD energy: -109.263946508766200 - memory 209712747 + Reference energy: -108.949916115591421 + CCSD corr. energy: -0.314030393693761 + Total CCSD energy: -109.263946509285176 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067396044254657 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.246634349439103 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.389383153795424 + Total SCS-CCSD energy: -109.339299269386842 + memory 26211876 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; memavail= 209712630 - memory available/node 209712630 +nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211748 + memory available/node 26211748 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 - commencing integral evaluation 1 + commencing integral evaluation 1 at 27.38 + symmetry use T commencing triples evaluation - blocking 1 - Time for integral evaluation pass 1 0.07 - Time for triples evaluation pass 1 0.03 + Time for integral evaluation pass 1 0.19 + Time for triples evaluation pass 1 0.09 - pseudo-e(mp4) -0.13298635355560E-01 - pseudo-e(mp5) 0.76310484400128E-03 - e(t) -0.12535530511558E-01 + pseudo-e(mp4) -0.13298634346886E-01 + pseudo-e(mp5) 0.76310472121892E-03 + e(t) -0.12535529625667E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.949916108440600 + Reference energy: -108.949916115591421 - CCSD corr. energy: -0.314030400325563 - T(CCSD) corr. energy: -0.013298635355560 - Total CCSD+T(CCSD) energy: -109.277245144121700 - - CCSD corr. energy: -0.314030400325563 - (T) corr. energy: -0.012535530511558 - Total CCSD(T) energy: -109.276482039277700 + CCSD corr. energy: -0.314030393693761 + T(CCSD) corr. energy: -0.013298634346886 + Total CCSD+T(CCSD) energy: -109.277245143632058 + CCSD corr. energy: -0.314030393693761 + (T) corr. energy: -0.012535529625667 + Total CCSD(T) energy: -109.276482038910842 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 10 0.02 0.02 0.02 0.02 0.00 - t2pm 10 0.01 0.01 0.01 0.01 0.00 - sxy 10 0.07 0.01 0.07 0.11 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 100 0.07 0.06 0.07 0.10 0.00 - idx2 100 0.05 0.03 0.04 0.05 0.00 - idx34 10 0.00 0.00 0.00 0.00 0.00 - ht2pm 10 0.01 0.01 0.01 0.01 0.00 - itm 10 0.10 0.10 0.10 0.10 0.00 - pdiis 10 0.00 0.00 0.00 0.00 0.00 - r_read 90 0.00 0.00 0.00 0.01 0.00 - triples 1 0.07 0.07 0.07 0.07 0.00 - trpdrv 1 0.01 0.01 0.01 0.01 0.00 - dovvv 420 0.01 0.01 0.01 0.01 0.00 - doooo 420 0.00 0.00 0.00 0.00 0.00 - tengy 350 0.01 0.00 0.01 0.01 0.00 - Total 0.54 0.54 0.54 0.54 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.02 0.02 0.03 0.03 0.00 + pampt 10 0.05 0.05 0.05 0.05 0.00 + t2pm 10 0.09 0.09 0.09 0.09 0.00 + sxy 10 0.02 0.02 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.13 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 390 0.08 0.07 0.07 0.08 0.00 + idx2 390 0.10 0.10 0.10 0.11 0.00 + idx34 10 0.01 0.01 0.01 0.01 0.00 + ht2pm 10 0.06 0.06 0.06 0.06 0.00 + itm 10 0.19 0.19 0.19 0.19 0.00 + pdiis 10 0.01 0.01 0.01 0.01 0.00 + r_read 351 0.00 0.00 0.00 0.00 0.00 + triples 1 0.20 0.20 0.20 0.20 0.00 + trpdrv 1 0.04 0.04 0.05 0.05 0.00 + dovvv 1710 0.03 0.02 0.02 0.03 0.00 + doooo 1710 0.01 0.01 0.01 0.01 0.00 + tengy 1425 0.01 0.01 0.01 0.01 0.00 + Total 1.06 1.06 1.06 1.06 0.00 Line search: step= 1.00 grad=-2.0D-04 hess= 9.8D-05 energy= -109.276482 mode=accept new step= 1.00 predicted energy= -109.276482 @@ -10064,54 +10903,54 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 n 7.0000 0.00000000 0.00000000 -0.55938392 - 2 n 7.0000 0.00000000 0.00000000 0.55938392 - + 1 n 7.0000 0.00000000 0.00000000 -0.55938391 + 2 n 7.0000 0.00000000 0.00000000 0.55938391 + Atomic Mass ----------- - + n 14.003070 + - - Effective nuclear repulsion energy (a.u.) 23.1770026969 + Effective nuclear repulsion energy (a.u.) 23.1770032767 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + NWChem Numerical Gradients Module --------------------------------- - - + + No. of totally-symmetric internal modes = 1 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -10136,7 +10975,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -10145,14 +10984,14 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema b2u 3 b3g 3 b3u 3 - + The SCF is already converged - Total SCF energy = -108.949916108441 - - + Total SCF energy = -108.949916115591 + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -10165,18 +11004,18 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.949916108440600 - MP2 Corr. energy: -0.312751490204547 - Total MP2 energy: -109.262667598645200 + Reference energy: -108.949916115591421 + MP2 Corr. energy: -0.312751481483889 + Total MP2 energy: -109.262667597075307 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -10198,7 +11037,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712590 + memory 26211692 Restarting from old vector in ./n2.t2 @@ -10207,87 +11046,107 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3140304000 -3.140D-01 1.204D-09 0.11 0.00 0.10 - 2 -0.3140304002 -2.612D-10 1.354D-09 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3140303937 -3.140D-01 1.830D-09 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3140303939 -2.112D-10 1.079D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.949916108440600 - CCSD corr. energy: -0.314030400223887 - Total CCSD energy: -109.263946508664500 - memory 209712590 + Reference energy: -108.949916115591421 + CCSD corr. energy: -0.314030393924468 + Total CCSD energy: -109.263946509515890 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067396042464114 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.246634351460354 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.389383154339099 + Total SCS-CCSD energy: -109.339299269930521 + memory 26211692 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; memavail= 209712473 - memory available/node 209712473 +nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 + memory available/node 26211564 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 - commencing integral evaluation 1 + commencing integral evaluation 1 at 28.13 + symmetry use T commencing triples evaluation - blocking 1 - Time for integral evaluation pass 1 0.07 - Time for triples evaluation pass 1 0.03 + Time for integral evaluation pass 1 0.19 + Time for triples evaluation pass 1 0.09 - pseudo-e(mp4) -0.13298635291856E-01 - pseudo-e(mp5) 0.76310484957970E-03 - e(t) -0.12535530442276E-01 + pseudo-e(mp4) -0.13298634253965E-01 + pseudo-e(mp5) 0.76310472457396E-03 + e(t) -0.12535529529391E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.949916108440600 + Reference energy: -108.949916115591421 - CCSD corr. energy: -0.314030400223887 - T(CCSD) corr. energy: -0.013298635291856 - Total CCSD+T(CCSD) energy: -109.277245143956400 - - CCSD corr. energy: -0.314030400223887 - (T) corr. energy: -0.012535530442276 - Total CCSD(T) energy: -109.276482039106800 + CCSD corr. energy: -0.314030393924468 + T(CCSD) corr. energy: -0.013298634253965 + Total CCSD+T(CCSD) energy: -109.277245143769861 + CCSD corr. energy: -0.314030393924468 + (T) corr. energy: -0.012535529529391 + Total CCSD(T) energy: -109.276482039045277 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.05 0.05 0.05 0.05 0.00 - pampt 2 0.00 0.00 0.00 0.00 0.00 - t2pm 2 0.00 0.00 0.00 0.00 0.00 - sxy 2 0.03 0.00 0.02 0.05 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 20 0.01 0.01 0.02 0.02 0.00 - idx2 20 0.01 0.00 0.01 0.01 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.02 0.02 0.02 0.02 0.00 + pampt 2 0.01 0.01 0.01 0.01 0.00 + t2pm 2 0.02 0.02 0.02 0.02 0.00 + sxy 2 0.01 0.00 0.01 0.01 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 78 0.02 0.01 0.01 0.02 0.00 + idx2 78 0.02 0.02 0.02 0.02 0.00 idx34 2 0.00 0.00 0.00 0.00 0.00 - ht2pm 2 0.00 0.00 0.00 0.00 0.00 - itm 2 0.02 0.02 0.02 0.02 0.00 + ht2pm 2 0.01 0.01 0.01 0.01 0.00 + itm 2 0.04 0.04 0.04 0.04 0.00 pdiis 2 0.00 0.00 0.00 0.00 0.00 - r_read 10 0.00 0.00 0.00 0.00 0.00 - triples 1 0.07 0.07 0.07 0.07 0.00 - trpdrv 1 0.01 0.01 0.01 0.01 0.00 - dovvv 420 0.01 0.01 0.01 0.01 0.00 - doooo 420 0.00 0.00 0.00 0.00 0.00 - tengy 350 0.01 0.00 0.00 0.01 0.00 - Total 0.28 0.28 0.28 0.28 0.00 + r_read 39 0.00 0.00 0.00 0.00 0.00 + triples 1 0.20 0.20 0.20 0.20 0.00 + trpdrv 1 0.05 0.04 0.04 0.05 0.00 + dovvv 1560 0.02 0.02 0.02 0.02 0.00 + doooo 1560 0.01 0.01 0.01 0.01 0.00 + tengy 1300 0.01 0.01 0.01 0.01 0.00 + Total 0.57 0.57 0.57 0.57 0.00 Reference energy -109.27648204 Saving state for ccsd(t) with suffix numg ./n2.movecs ./n2.t2 - + Finite difference step 1.00000D-02 Use five point formula F NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -10312,7 +11171,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -10321,33 +11180,33 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 23.5s + Forming initial guess at 28.4s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 23.5s + Starting SCF solution at 28.4s @@ -10365,7 +11224,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 9140 No. of bits per label = 8 No. of bits per value = 64 @@ -10374,499 +11233,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9516619132 2.44D-02 1.17D-02 17.7 - 2 -108.9517059555 4.78D-04 1.99D-04 17.8 - 3 -108.9517059687 3.07D-08 1.77D-08 17.8 - 4 -108.9517059687 4.17D-10 2.25D-10 17.8 - movecs_lock 7 5 - movecs_lock 5 7 - movecs_lock 16 15 - movecs_lock 15 16 + 1 -108.9477802560 2.41D-02 1.15D-02 26.3 + 2 -108.9478237106 4.78D-04 2.07D-04 26.3 + 3 -108.9478237229 2.05D-07 8.57D-08 26.3 + 4 -108.9478237229 8.12D-10 3.59D-10 26.3 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 22 21 + movecs_lock 21 22 Final RHF results ------------------ - Total SCF energy = -108.951705968747 - One-electron energy = -193.673719193061 - Two-electron energy = 61.388930146410 - Nuclear repulsion energy = 23.333083077904 - - Time for solution = 0.1s + Total SCF energy = -108.947823722894 + One-electron energy = -193.066025512382 + Two-electron energy = 61.095204661120 + Nuclear repulsion energy = 23.022997128368 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - Final eigenvalues - ----------------- - - 1 - 1 -15.6907 - 2 -15.6876 - 3 -1.4612 - 4 -0.7785 - 5 -0.6024 - 6 -0.6024 - 7 -0.6250 - 8 0.1685 - 9 0.1685 - 10 0.5901 - 11 0.8252 - 12 0.8760 - 13 0.8760 - 14 0.9907 - 15 1.0480 - 16 1.0480 - 17 1.1237 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.568758D+01 Symmetry=b1u - MO Center= -7.7D-24, 3.5D-25, -4.2D-17, r^2= 3.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.708315 1 N s 15 -0.708315 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.461200D+00 Symmetry=ag - MO Center= -9.5D-21, 1.0D-22, 1.4D-17, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.334327 1 N s 16 0.334327 2 N s - 6 0.214587 1 N pz 20 -0.214587 2 N pz - 17 0.197552 2 N s 3 0.197552 1 N s - - Vector 4 Occ=2.000000D+00 E=-7.784965D-01 Symmetry=b1u - MO Center= -6.4D-21, 2.0D-22, -1.4D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.422372 1 N s 17 -0.422372 2 N s - 2 0.329534 1 N s 16 -0.329534 2 N s - 6 -0.213268 1 N pz 20 -0.213268 2 N pz - - Vector 5 Occ=2.000000D+00 E=-6.024472D-01 Symmetry=b2u - MO Center= 1.1D-35, 1.2D-19, 2.1D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.425398 1 N py 19 0.425398 2 N py - 8 0.259930 1 N py 22 0.259930 2 N py - - Vector 6 Occ=2.000000D+00 E=-6.024472D-01 Symmetry=b3u - MO Center= -1.9D-17, -1.2D-33, 2.8D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.425398 1 N px 18 0.425398 2 N px - 7 0.259930 1 N px 21 0.259930 2 N px - - Vector 7 Occ=2.000000D+00 E=-6.250304D-01 Symmetry=ag - MO Center= 2.6D-20, -1.9D-21, 8.7D-18, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.454585 1 N pz 20 -0.454585 2 N pz - 3 -0.327713 1 N s 17 -0.327713 2 N s - 9 0.214894 1 N pz 23 -0.214894 2 N pz - - Vector 8 Occ=0.000000D+00 E= 1.684941D-01 Symmetry=b2g - MO Center= -4.3D-18, 2.9D-33, 6.1D-18, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.665887 1 N px 21 -0.665887 2 N px - 18 -0.429378 2 N px 4 0.429378 1 N px - - Vector 9 Occ=0.000000D+00 E= 1.684941D-01 Symmetry=b3g - MO Center= -2.6D-38, 4.0D-22, -3.3D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.665887 1 N py 22 -0.665887 2 N py - 19 -0.429378 2 N py 5 0.429378 1 N py - - Vector 10 Occ=0.000000D+00 E= 5.901080D-01 Symmetry=b1u - MO Center= -3.4D-19, -3.5D-22, -6.4D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.777195 1 N s 17 -3.777195 2 N s - 9 2.569116 1 N pz 23 2.569116 2 N pz - 16 -0.170408 2 N s 2 0.170408 1 N s - - Vector 11 Occ=0.000000D+00 E= 8.251655D-01 Symmetry=ag - MO Center= 1.8D-17, -1.3D-19, -1.7D-17, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.936555 2 N pz 9 0.936555 1 N pz - 20 0.466419 2 N pz 6 -0.466419 1 N pz - 2 -0.296856 1 N s 16 -0.296856 2 N s - 1 -0.155426 1 N s 15 -0.155426 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.760082D-01 Symmetry=b2u - MO Center= -2.5D-34, 6.6D-18, 9.5D-18, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.646556 1 N py 19 0.646556 2 N py - 8 -0.620356 1 N py 22 -0.620356 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.760082D-01 Symmetry=b3u - MO Center= 4.8D-20, -4.3D-36, -3.3D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.646556 1 N px 18 0.646556 2 N px - 7 -0.620356 1 N px 21 -0.620356 2 N px - - Vector 14 Occ=0.000000D+00 E= 9.906696D-01 Symmetry=ag - MO Center= 2.7D-19, -4.1D-18, -6.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.040016 1 N s 16 1.040016 2 N s - 17 -0.935340 2 N s 3 -0.935340 1 N s - 1 0.427706 1 N s 15 0.427706 2 N s - 20 0.264174 2 N pz 6 -0.264174 1 N pz - 9 0.180207 1 N pz 23 -0.180207 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.047979D+00 Symmetry=b3g - MO Center= -1.1D-45, -3.5D-24, 6.3D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.148732 1 N py 22 -1.148732 2 N py - 19 0.731603 2 N py 5 -0.731603 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.047979D+00 Symmetry=b2g - MO Center= -5.3D-20, -1.9D-37, 2.3D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.148732 1 N px 21 -1.148732 2 N px - 18 0.731603 2 N px 4 -0.731603 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.123724D+00 Symmetry=b1u - MO Center= -8.4D-18, 1.0D-17, 1.2D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.760529 2 N pz 6 0.760529 1 N pz - 3 0.447098 1 N s 17 -0.447098 2 N s - 23 -0.293743 2 N pz 9 -0.293743 1 N pz - 26 0.226770 2 N d 0 12 -0.226770 1 N d 0 - 2 -0.200756 1 N s 16 0.200756 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 30.877431681728 0.000000000000 0.000000000000 - 0.000000000000 30.877431681728 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 - 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.574558 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -7.574558 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.676672 0.000000 15.435331 - - - Parallel integral file used 8 records with 0 large values - - - - Four-Index Transformation - ------------------------- - Number of basis functions: 28 - Number of shells: 12 - Number of occupied orbitals: 7 - Number of occ. correlated orbitals: 5 - Block length: 16 - Superscript MO index range: 3 - 7 - Subscript MO index range: 3 - 28 - MO coefficients read from: ./n2.movecs - Number of operator matrices in core: 30 - Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 - ------------------------------------------ - MP2 Energy (coupled cluster initial guess) - ------------------------------------------ - Reference energy: -108.951705968747200 - MP2 Corr. energy: -0.310433386738790 - Total MP2 energy: -109.262139355486000 - - - **************************************************************************** - the segmented parallel ccsd program: 8 nodes - **************************************************************************** - - - - - level of theory ccsd(t) - number of core 2 - number of occupied 5 - number of virtual 21 - number of deleted 0 - total functions 28 - number of shells 12 - basis label 566 - - - - ***** ccsd parameters ***** - iprt = 0 - convi = 0.100E-07 - maxit = 20 - mxvec = 5 - memory 209712590 - Restarting from old vector in ./n2.t2 - - -------------------------------------------------------------------------- - iter correlation delta rms T2 Non-T2 Main - energy energy error ampl ampl Block - time time time -------------------------------------------------------------------------- - 1 -0.3123382311 -3.123D-01 8.580D-03 0.11 0.00 0.10 - 2 -0.3124358294 -9.760D-05 1.295D-04 0.03 0.00 0.02 - 3 -0.3123458646 8.996D-05 3.490D-04 0.03 0.00 0.02 - 4 -0.3123408517 5.013D-06 6.628D-05 0.03 0.00 0.02 - 5 -0.3123309155 9.936D-06 2.211D-05 0.03 0.00 0.02 - 6 -0.3123301890 7.265D-07 4.311D-06 0.03 0.00 0.02 - 7 -0.3123299993 1.897D-07 5.204D-07 0.03 0.00 0.02 - 8 -0.3123299724 2.686D-08 2.394D-07 0.03 0.00 0.02 - 9 -0.3123299608 1.165D-08 9.731D-08 0.03 0.00 0.02 - 10 -0.3123299587 2.126D-09 1.139D-09 0.03 0.00 0.02 - *************converged************* -------------------------------------------------------------------------- - - ----------- - CCSD Energy - ----------- - Reference energy: -108.951705968747200 - CCSD corr. energy: -0.312329958671421 - Total CCSD energy: -109.264035927418600 - memory 209712590 - - -*********triples calculation********* - -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; memavail= 209712473 - memory available/node 209712473 - total number of virtual orbitals 21 - number of virtuals per integral pass 21 - number of integral evaluations 1 - number of occupied per triples pass 5 - number of triples passes 1 - - commencing integral evaluation 1 - commencing triples evaluation - blocking 1 - Time for integral evaluation pass 1 0.07 - Time for triples evaluation pass 1 0.03 - - pseudo-e(mp4) -0.13022067295506E-01 - pseudo-e(mp5) 0.72996278949728E-03 - e(t) -0.12292104506008E-01 - - -------------- - CCSD(T) Energy - -------------- - Reference energy: -108.951705968747200 - - CCSD corr. energy: -0.312329958671421 - T(CCSD) corr. energy: -0.013022067295506 - Total CCSD+T(CCSD) energy: -109.277057994714100 - - CCSD corr. energy: -0.312329958671421 - (T) corr. energy: -0.012292104506008 - Total CCSD(T) energy: -109.276328031924600 - - routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 10 0.02 0.02 0.02 0.02 0.00 - t2pm 10 0.01 0.01 0.01 0.01 0.00 - sxy 10 0.08 0.01 0.06 0.10 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 100 0.07 0.06 0.07 0.10 0.00 - idx2 100 0.03 0.03 0.04 0.04 0.00 - idx34 10 0.00 0.00 0.00 0.00 0.00 - ht2pm 10 0.01 0.01 0.01 0.01 0.00 - itm 10 0.09 0.09 0.09 0.09 0.00 - pdiis 10 0.00 0.00 0.00 0.00 0.00 - r_read 90 0.00 0.00 0.00 0.01 0.00 - triples 1 0.07 0.07 0.07 0.07 0.00 - trpdrv 1 0.01 0.01 0.01 0.01 0.00 - dovvv 420 0.01 0.01 0.01 0.01 0.00 - doooo 420 0.00 0.00 0.00 0.00 0.00 - tengy 350 0.01 0.00 0.01 0.01 0.00 - Total 0.53 0.53 0.53 0.53 0.00 - step 1 energy -109.27632803 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 28 - atoms = 2 - closed shells = 7 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./n2.movecs - output vectors = ./n2.movecs - use symmetry = T - symmetry adapt = T - lock orbitals = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - n cc-pvdz 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - - Forming initial guess at 24.4s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 24.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-08 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./n2.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -108.9477802478 2.41D-02 1.15D-02 18.5 - 2 -108.9478237024 4.78D-04 2.07D-04 18.5 - 3 -108.9478237147 2.05D-07 8.57D-08 18.5 - 4 -108.9478237147 8.12D-10 3.59D-10 18.6 - movecs_lock 6 5 - movecs_lock 7 6 - movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 - movecs_lock 13 12 - movecs_lock 12 13 - movecs_lock 16 15 - movecs_lock 15 16 - movecs_lock 22 21 - movecs_lock 21 22 - movecs_lock 27 26 - movecs_lock 26 27 - - - Final RHF results - ------------------ - - Total SCF energy = -108.947823714690 - One-electron energy = -193.066024389158 - Two-electron energy = 61.095204118172 - Nuclear repulsion energy = 23.022996556296 - - Time for solution = 0.2s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -10888,133 +11292,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0448 16 1.0448 17 1.1016 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.569252D+01 Symmetry=b1u - MO Center= -1.2D-22, 8.9D-24, -7.2D-18, r^2= 3.4D-01 + MO Center= 3.4D-23, -5.0D-23, 1.1D-17, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.708237 1 N s 15 -0.708237 2 N s - + Vector 3 Occ=2.000000D+00 E=-1.450283D+00 Symmetry=ag - MO Center= 7.8D-20, -9.3D-22, 9.5D-18, r^2= 4.6D-01 + MO Center= 3.9D-23, 1.3D-22, -1.4D-17, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334559 1 N s 16 0.334559 2 N s 6 0.211000 1 N pz 20 -0.211000 2 N pz - 17 0.201444 2 N s 3 0.201444 1 N s - + 3 0.201444 1 N s 17 0.201444 2 N s + Vector 4 Occ=2.000000D+00 E=-7.832837D-01 Symmetry=b1u - MO Center= 6.3D-20, -2.5D-21, 6.8D-17, r^2= 1.3D+00 + MO Center= -3.9D-21, 1.4D-20, 8.7D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422859 1 N s 17 -0.422859 2 N s - 16 -0.331804 2 N s 2 0.331804 1 N s + 2 0.331804 1 N s 16 -0.331804 2 N s 6 -0.210284 1 N pz 20 -0.210284 2 N pz - - Vector 5 Occ=2.000000D+00 E=-5.963209D-01 Symmetry=b2u - MO Center= -1.1D-35, 1.3D-19, 6.9D-18, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.424299 1 N py 19 0.424299 2 N py - 8 0.263173 1 N py 22 0.263173 2 N py - - Vector 6 Occ=2.000000D+00 E=-5.963209D-01 Symmetry=b3u - MO Center= -1.8D-17, -1.2D-33, 6.9D-18, r^2= 9.3D-01 + + Vector 5 Occ=2.000000D+00 E=-5.963210D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, 4.0D-17, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424299 1 N px 18 0.424299 2 N px 7 0.263173 1 N px 21 0.263173 2 N px - + + Vector 6 Occ=2.000000D+00 E=-5.963210D-01 Symmetry=b2u + MO Center= -5.1D-31, -3.7D-18, 2.6D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.424299 1 N py 19 0.424299 2 N py + 8 0.263173 1 N py 22 0.263173 2 N py + Vector 7 Occ=2.000000D+00 E=-6.236613D-01 Symmetry=ag - MO Center= -2.8D-19, 3.6D-21, 3.3D-17, r^2= 1.3D+00 + MO Center= 7.6D-21, 1.9D-20, -8.6D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454941 1 N pz 20 -0.454941 2 N pz - 17 -0.324375 2 N s 3 -0.324375 1 N s + 3 -0.324375 1 N s 17 -0.324375 2 N s 9 0.216686 1 N pz 23 -0.216686 2 N pz - + Vector 8 Occ=0.000000D+00 E= 1.607564D-01 Symmetry=b2g - MO Center= -5.1D-18, 2.9D-33, 1.5D-16, r^2= 1.4D+00 + MO Center= 3.6D-19, -3.2D-33, 1.0D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.653733 1 N px 21 -0.653733 2 N px - 18 -0.431064 2 N px 4 0.431064 1 N px - + 4 0.431064 1 N px 18 -0.431064 2 N px + Vector 9 Occ=0.000000D+00 E= 1.607564D-01 Symmetry=b3g - MO Center= 3.0D-37, -3.9D-21, -5.8D-17, r^2= 1.4D+00 + MO Center= 8.6D-34, -1.5D-18, 5.1D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.653733 1 N py 22 -0.653733 2 N py - 19 -0.431064 2 N py 5 0.431064 1 N py - + 5 0.431064 1 N py 19 -0.431064 2 N py + Vector 10 Occ=0.000000D+00 E= 5.846133D-01 Symmetry=b1u - MO Center= 1.0D-20, -3.7D-27, 4.9D-16, r^2= 3.1D+00 + MO Center= -9.9D-22, 2.2D-21, -6.0D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.599497 1 N s 17 -3.599497 2 N s 9 2.497251 1 N pz 23 2.497251 2 N pz 2 0.172468 1 N s 16 -0.172468 2 N s - + Vector 11 Occ=0.000000D+00 E= 8.308209D-01 Symmetry=ag - MO Center= 1.8D-17, -1.2D-19, 1.4D-15, r^2= 2.2D+00 + MO Center= 2.1D-18, 4.9D-18, 2.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.926639 2 N pz 9 0.926639 1 N pz - 20 0.473528 2 N pz 6 -0.473528 1 N pz + 9 0.926639 1 N pz 23 -0.926639 2 N pz + 6 -0.473528 1 N pz 20 0.473528 2 N pz 2 -0.290525 1 N s 16 -0.290525 2 N s - 15 -0.152434 2 N s 1 -0.152434 1 N s - - Vector 12 Occ=0.000000D+00 E= 8.800097D-01 Symmetry=b2u - MO Center= -2.2D-34, 6.7D-18, 3.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.651162 1 N py 19 0.651162 2 N py - 8 -0.620858 1 N py 22 -0.620858 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.800097D-01 Symmetry=b3u - MO Center= 1.1D-19, -6.9D-35, 1.3D-17, r^2= 1.8D+00 + 1 -0.152434 1 N s 15 -0.152434 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.800097D-01 Symmetry=b3u + MO Center= 2.1D-21, 7.0D-32, -3.6D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.651162 1 N px 18 0.651162 2 N px 7 -0.620858 1 N px 21 -0.620858 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.800097D-01 Symmetry=b2u + MO Center= -8.7D-32, 2.8D-18, -2.7D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.651162 1 N py 19 0.651162 2 N py + 8 -0.620858 1 N py 22 -0.620858 2 N py + Vector 14 Occ=0.000000D+00 E= 9.890469D-01 Symmetry=ag - MO Center= 3.8D-19, -4.2D-18, -9.6D-16, r^2= 1.8D+00 + MO Center= -6.6D-19, -3.8D-18, -3.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.041935 1 N s 16 1.041935 2 N s - 17 -0.937311 2 N s 3 -0.937311 1 N s + 3 -0.937311 1 N s 17 -0.937311 2 N s 1 0.428500 1 N s 15 0.428500 2 N s - 20 0.258277 2 N pz 6 -0.258277 1 N pz + 6 -0.258277 1 N pz 20 0.258277 2 N pz 9 0.177958 1 N pz 23 -0.177958 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.044762D+00 Symmetry=b3g - MO Center= -2.0D-43, 2.5D-23, 5.5D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139480 1 N py 22 -1.139480 2 N py - 19 0.730394 2 N py 5 -0.730394 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.044762D+00 Symmetry=b2g - MO Center= -1.1D-22, 3.9D-44, 4.4D-17, r^2= 2.0D+00 + + Vector 15 Occ=0.000000D+00 E= 1.044762D+00 Symmetry=b2g + MO Center= 5.5D-24, -8.8D-45, -1.3D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.139480 1 N px 21 -1.139480 2 N px - 18 0.730394 2 N px 4 -0.730394 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.101596D+00 Symmetry=b1u - MO Center= -8.4D-18, 9.9D-18, 1.4D-15, r^2= 1.2D+00 + 4 -0.730394 1 N px 18 0.730394 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.044762D+00 Symmetry=b3g + MO Center= 3.0D-35, -1.1D-19, -1.1D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.764839 2 N pz 6 0.764839 1 N pz - 23 -0.405005 2 N pz 9 -0.405005 1 N pz + 8 1.139480 1 N py 22 -1.139480 2 N py + 5 -0.730394 1 N py 19 0.730394 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.101596D+00 Symmetry=b1u + MO Center= 4.4D-18, -2.7D-17, 2.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.764839 1 N pz 20 0.764839 2 N pz + 9 -0.405005 1 N pz 23 -0.405005 2 N pz 3 0.245651 1 N s 17 -0.245651 2 N s - 26 0.222303 2 N d 0 12 -0.222303 1 N d 0 + 12 -0.222303 1 N d 0 26 0.222303 2 N d 0 2 -0.175832 1 N s 16 0.175832 2 N s - + center of mass -------------- @@ -11022,10 +11426,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.714781753800 0.000000000000 0.000000000000 - 0.000000000000 31.714781753800 0.000000000000 + 31.714780177709 0.000000000000 0.000000000000 + 0.000000000000 31.714780177709 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -11033,30 +11437,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - + 1 0 0 1 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.612494 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.612494 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.686448 0.000000 15.853914 + + Parallel integral file used 2 records with 0 large values - Parallel integral file used 8 records with 0 large values - - - + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -11069,18 +11473,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.947823714690000 - MP2 Corr. energy: -0.315098142538845 - Total MP2 energy: -109.262921857228900 + Reference energy: -108.947823722893830 + MP2 Corr. energy: -0.315098133709931 + Total MP2 energy: -109.262921856603754 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -11102,7 +11506,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712590 + memory 26211692 Restarting from old vector in ./n2.t2 @@ -11111,121 +11515,143 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3163845261 -3.164D-01 1.100D-01 0.11 0.00 0.10 - 2 -0.3141583034 2.226D-03 1.288D-02 0.03 0.00 0.02 - 3 -0.3157686749 -1.610D-03 9.982D-03 0.03 0.00 0.02 - 4 -0.3156100842 1.586D-04 6.587D-04 0.03 0.00 0.02 - 5 -0.3157275240 -1.174D-04 1.970D-04 0.03 0.00 0.02 - 6 -0.3157330572 -5.533D-06 4.207D-05 0.03 0.00 0.02 - 7 -0.3157370707 -4.014D-06 2.865D-05 0.03 0.00 0.02 - 8 -0.3157385612 -1.490D-06 2.893D-06 0.03 0.00 0.02 - 9 -0.3157388345 -2.734D-07 6.247D-07 0.03 0.00 0.02 - 10 -0.3157388629 -2.835D-08 1.512D-07 0.03 0.00 0.02 - 11 -0.3157388653 -2.444D-09 4.019D-08 0.03 0.00 0.02 - 12 -0.3157388678 -2.450D-09 1.858D-08 0.03 0.00 0.02 - 13 -0.3157388677 6.962D-11 5.765D-09 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3157380119 -3.157D-01 9.492D-03 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3156251850 1.128D-04 3.649D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3157216343 -9.645D-05 3.638D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3157267178 -5.084D-06 6.774D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3157372905 -1.057D-05 7.980D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3157384763 -1.186D-06 1.984D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3157387709 -2.947D-07 7.331D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3157388385 -6.757D-08 1.354D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3157388601 -2.160D-08 9.671D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3157388613 -1.197D-09 1.290D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 11 -0.3157388613 -1.117D-11 2.559D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.947823714690000 - CCSD corr. energy: -0.315738867718461 - Total CCSD energy: -109.263562582408500 - memory 209712590 + Reference energy: -108.947823722893830 + CCSD corr. energy: -0.315738861326595 + Total CCSD energy: -109.263562584220423 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067640028890480 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.248098832436114 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.391518749840108 + Total SCS-CCSD energy: -109.339342472733932 + memory 26211692 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; memavail= 209712473 - memory available/node 209712473 +nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 + memory available/node 26211564 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 - commencing integral evaluation 1 + commencing integral evaluation 1 at 29.79 + symmetry use T commencing triples evaluation - blocking 1 - Time for integral evaluation pass 1 0.07 - Time for triples evaluation pass 1 0.03 + Time for integral evaluation pass 1 0.19 + Time for triples evaluation pass 1 0.09 - pseudo-e(mp4) -0.13580505512640E-01 - pseudo-e(mp5) 0.79734524640023E-03 - e(t) -0.12783160266239E-01 + pseudo-e(mp4) -0.13580504439407E-01 + pseudo-e(mp5) 0.79734512172902E-03 + e(t) -0.12783159317678E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.947823714690000 + Reference energy: -108.947823722893830 - CCSD corr. energy: -0.315738867718461 - T(CCSD) corr. energy: -0.013580505512640 - Total CCSD+T(CCSD) energy: -109.277143087921100 - - CCSD corr. energy: -0.315738867718461 - (T) corr. energy: -0.012783160266239 - Total CCSD(T) energy: -109.276345742674700 + CCSD corr. energy: -0.315738861326595 + T(CCSD) corr. energy: -0.013580504439407 + Total CCSD+T(CCSD) energy: -109.277143088659827 + CCSD corr. energy: -0.315738861326595 + (T) corr. energy: -0.012783159317678 + Total CCSD(T) energy: -109.276345743538101 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 13 0.03 0.03 0.03 0.03 0.00 - t2pm 13 0.01 0.01 0.01 0.01 0.00 - sxy 13 0.09 0.01 0.08 0.13 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 130 0.09 0.08 0.10 0.14 0.00 - idx2 130 0.06 0.05 0.05 0.07 0.00 - idx34 13 0.00 0.00 0.00 0.00 0.00 - ht2pm 13 0.02 0.02 0.02 0.02 0.00 - itm 13 0.12 0.12 0.12 0.12 0.00 - pdiis 13 0.00 0.00 0.00 0.00 0.00 - r_read 120 0.01 0.00 0.01 0.01 0.00 - triples 1 0.07 0.07 0.07 0.07 0.00 - trpdrv 1 0.01 0.01 0.01 0.01 0.00 - dovvv 420 0.01 0.01 0.01 0.01 0.00 - doooo 420 0.00 0.00 0.00 0.00 0.00 - tengy 350 0.01 0.00 0.01 0.01 0.00 - Total 0.64 0.64 0.64 0.64 0.00 - step -1 energy -109.27634574 - gradient 0.000886 - - - CCSD ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 n 0.000000 0.000000 -1.057082 0.000000 0.000000 0.000626 - 2 n 0.000000 0.000000 1.057082 0.000000 0.000000 -0.000626 - - - - Deleting state for ccsd(t) with suffix numg - ./n2.movecs - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -109.27648204 -9.9D-05 0.00063 0.00063 0.00326 0.00565 25.4 - - - - - 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 1.11877 -0.00063 - + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.03 0.03 0.03 0.03 0.00 + pampt 11 0.06 0.06 0.06 0.06 0.00 + t2pm 11 0.10 0.10 0.10 0.10 0.00 + sxy 11 0.02 0.02 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 429 0.08 0.08 0.08 0.08 0.00 + idx2 429 0.11 0.11 0.11 0.12 0.00 + idx34 11 0.01 0.01 0.01 0.01 0.00 + ht2pm 11 0.06 0.06 0.06 0.06 0.00 + itm 11 0.20 0.20 0.20 0.20 0.00 + pdiis 11 0.01 0.01 0.01 0.01 0.00 + r_read 390 0.00 0.00 0.00 0.00 0.00 + triples 1 0.20 0.20 0.20 0.20 0.00 + trpdrv 1 0.05 0.04 0.05 0.05 0.00 + dovvv 1560 0.02 0.02 0.02 0.02 0.00 + doooo 1560 0.01 0.01 0.01 0.01 0.00 + tengy 1300 0.01 0.01 0.01 0.01 0.00 + Total 1.12 1.12 1.12 1.12 0.00 + step 1 energy -109.27634574 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -11250,7 +11676,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -11259,33 +11685,33 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 25.5s + Forming initial guess at 30.1s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 25.5s + Starting SCF solution at 30.1s @@ -11303,7 +11729,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 9140 No. of bits per label = 8 No. of bits per value = 64 @@ -11312,45 +11738,582 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9498579559 7.23D-04 3.46D-04 19.3 - 2 -108.9498579948 1.91D-07 1.15D-07 19.3 - 3 -108.9498579948 6.94D-10 2.71D-10 19.4 - movecs_lock 6 5 - movecs_lock 7 6 - movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 - movecs_lock 22 21 - movecs_lock 21 22 + 1 -108.9516619192 2.44D-02 1.17D-02 27.8 + 2 -108.9517059615 4.78D-04 1.99D-04 27.8 + 3 -108.9517059747 3.07D-08 1.77D-08 27.9 + 4 -108.9517059747 4.17D-10 2.25D-10 27.9 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 9 8 + movecs_lock 8 9 + movecs_lock 24 23 + movecs_lock 23 24 Final RHF results ------------------ - Total SCF energy = -108.949857994847 - One-electron energy = -193.359090183850 - Two-electron energy = 61.236852934305 - Nuclear repulsion energy = 23.172379254697 - - Time for solution = 0.1s + Total SCF energy = -108.951705974696 + One-electron energy = -193.673720342030 + Two-electron energy = 61.388930701843 + Nuclear repulsion energy = 23.333083665491 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + + Final eigenvalues + ----------------- - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u + 1 + 1 -15.6907 + 2 -15.6876 + 3 -1.4612 + 4 -0.7785 + 5 -0.6024 + 6 -0.6024 + 7 -0.6250 + 8 0.1685 + 9 0.1685 + 10 0.5901 + 11 0.8252 + 12 0.8760 + 13 0.8760 + 14 0.9907 + 15 1.0480 + 16 1.0480 + 17 1.1237 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.568758D+01 Symmetry=b1u + MO Center= 8.8D-24, -3.1D-24, 1.6D-17, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.708315 1 N s 15 -0.708315 2 N s + + Vector 3 Occ=2.000000D+00 E=-1.461200D+00 Symmetry=ag + MO Center= -9.7D-21, -2.3D-20, -2.3D-17, r^2= 4.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.334327 1 N s 16 0.334327 2 N s + 6 0.214587 1 N pz 20 -0.214587 2 N pz + 3 0.197552 1 N s 17 0.197552 2 N s + + Vector 4 Occ=2.000000D+00 E=-7.784965D-01 Symmetry=b1u + MO Center= 2.8D-23, -1.4D-20, 1.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.422372 1 N s 17 -0.422372 2 N s + 2 0.329534 1 N s 16 -0.329534 2 N s + 6 -0.213268 1 N pz 20 -0.213268 2 N pz + + Vector 5 Occ=2.000000D+00 E=-6.024473D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, -1.0D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.425398 1 N px 18 0.425398 2 N px + 7 0.259929 1 N px 21 0.259929 2 N px + + Vector 6 Occ=2.000000D+00 E=-6.024473D-01 Symmetry=b2u + MO Center= -5.2D-31, -3.8D-18, -8.7D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.425398 1 N py 19 0.425398 2 N py + 8 0.259929 1 N py 22 0.259929 2 N py + + Vector 7 Occ=2.000000D+00 E=-6.250304D-01 Symmetry=ag + MO Center= 4.1D-20, 9.5D-20, -1.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.454585 1 N pz 20 -0.454585 2 N pz + 3 -0.327713 1 N s 17 -0.327713 2 N s + 9 0.214894 1 N pz 23 -0.214894 2 N pz + + Vector 8 Occ=0.000000D+00 E= 1.684941D-01 Symmetry=b2g + MO Center= 1.3D-21, 4.8D-35, -4.6D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.665887 1 N px 21 -0.665887 2 N px + 4 0.429378 1 N px 18 -0.429378 2 N px + + Vector 9 Occ=0.000000D+00 E= 1.684941D-01 Symmetry=b3g + MO Center= 8.9D-34, -1.4D-18, -2.9D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.665887 1 N py 22 -0.665887 2 N py + 5 0.429378 1 N py 19 -0.429378 2 N py + + Vector 10 Occ=0.000000D+00 E= 5.901080D-01 Symmetry=b1u + MO Center= 3.3D-25, -8.4D-20, -2.3D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.777196 1 N s 17 -3.777196 2 N s + 9 2.569116 1 N pz 23 2.569116 2 N pz + 2 0.170408 1 N s 16 -0.170408 2 N s + + Vector 11 Occ=0.000000D+00 E= 8.251655D-01 Symmetry=ag + MO Center= 2.1D-18, 4.9D-18, -6.2D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.936555 1 N pz 23 -0.936555 2 N pz + 6 -0.466419 1 N pz 20 0.466419 2 N pz + 2 -0.296856 1 N s 16 -0.296856 2 N s + 1 -0.155426 1 N s 15 -0.155426 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.760082D-01 Symmetry=b3u + MO Center= 2.3D-21, -7.4D-32, -5.8D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.646556 1 N px 18 0.646556 2 N px + 7 -0.620356 1 N px 21 -0.620356 2 N px + + Vector 13 Occ=0.000000D+00 E= 8.760082D-01 Symmetry=b2u + MO Center= -6.5D-32, 2.7D-18, -3.9D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646556 1 N py 19 0.646556 2 N py + 8 -0.620356 1 N py 22 -0.620356 2 N py + + Vector 14 Occ=0.000000D+00 E= 9.906696D-01 Symmetry=ag + MO Center= -6.7D-19, -3.8D-18, 5.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.040016 1 N s 16 1.040016 2 N s + 3 -0.935340 1 N s 17 -0.935340 2 N s + 1 0.427706 1 N s 15 0.427706 2 N s + 6 -0.264174 1 N pz 20 0.264174 2 N pz + 9 0.180207 1 N pz 23 -0.180207 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.047979D+00 Symmetry=b2g + MO Center= -7.9D-21, -5.3D-35, -9.4D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.148732 1 N px 21 -1.148732 2 N px + 4 -0.731603 1 N px 18 0.731603 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.047979D+00 Symmetry=b3g + MO Center= 3.0D-44, -2.0D-23, 4.1D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.148732 1 N py 22 -1.148732 2 N py + 5 -0.731603 1 N py 19 0.731603 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.123724D+00 Symmetry=b1u + MO Center= 4.9D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.760529 1 N pz 20 0.760529 2 N pz + 3 0.447098 1 N s 17 -0.447098 2 N s + 9 -0.293743 1 N pz 23 -0.293743 2 N pz + 12 -0.226770 1 N d 0 26 0.226770 2 N d 0 + 2 -0.200756 1 N s 16 0.200756 2 N s + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 30.877430126582 0.000000000000 0.000000000000 + 0.000000000000 30.877430126582 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 + 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 14.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -7.574558 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -7.574558 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -8.676672 0.000000 15.435330 + + + Parallel integral file used 2 records with 0 large values + + + + Four-Index Transformation + ------------------------- + Number of basis functions: 28 + Number of shells: 12 + Number of occupied orbitals: 7 + Number of occ. correlated orbitals: 5 + Block length: 16 + Superscript MO index range: 3 - 7 + Subscript MO index range: 3 - 28 + MO coefficients read from: ./n2.movecs + Number of operator matrices in core: 30 + Half-transformed integrals produced + + Pass: 1 Index range: 3 - 7 Time: 0.13 + ------------------------------------------ + MP2 Energy (coupled cluster initial guess) + ------------------------------------------ + Reference energy: -108.951705974696480 + MP2 Corr. energy: -0.310433378123477 + Total MP2 energy: -109.262139352819958 + + + **************************************************************************** + the segmented parallel ccsd program: 2 nodes + **************************************************************************** + + + + + level of theory ccsd(t) + number of core 2 + number of occupied 5 + number of virtual 21 + number of deleted 0 + total functions 28 + number of shells 12 + basis label 566 + + + + ***** ccsd parameters ***** + iprt = 0 + convi = 0.100E-07 + maxit = 20 + mxvec = 5 + memory 26211692 + Restarting from old vector in ./n2.t2 + + +------------------------------------------------------------------------- + iter correlation delta rms T2 Non-T2 Main + energy energy error ampl ampl Block + time time time +------------------------------------------------------------------------- + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3123382248 -3.123D-01 9.441D-03 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3124358231 -9.760D-05 3.947D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3123470620 8.876D-05 3.307D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3123410623 6.000D-06 6.343D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3123313677 9.695D-06 8.503D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3123303081 1.060D-06 1.503D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3123300329 2.751D-07 6.655D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3123299732 5.969D-08 8.054D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3123299536 1.963D-08 8.376D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3123299526 9.838D-10 1.154D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 11 -0.3123299526 4.213D-11 2.338D-09 0.06 0.00 0.02 + *************converged************* +------------------------------------------------------------------------- + + ----------- + CCSD Energy + ----------- + Reference energy: -108.951705974696480 + CCSD corr. energy: -0.312329952586725 + Total CCSD energy: -109.264035927283203 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067149767880748 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.245180184705977 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.387258072281837 + Total SCS-CCSD energy: -109.338964046978319 + memory 26211692 + + +*********triples calculation********* + +nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 + memory available/node 26211564 + total number of virtual orbitals 21 + number of virtuals per integral pass 21 + number of integral evaluations 1 + number of occupied per triples pass 5 + number of triples passes 1 + + commencing integral evaluation 1 at 31.44 + symmetry use T + commencing triples evaluation - blocking 1 + Time for integral evaluation pass 1 0.19 + Time for triples evaluation pass 1 0.09 + + pseudo-e(mp4) -0.13022066398765E-01 + pseudo-e(mp5) 0.72996265534794E-03 + e(t) -0.12292103743417E-01 + + -------------- + CCSD(T) Energy + -------------- + Reference energy: -108.951705974696480 + + CCSD corr. energy: -0.312329952586725 + T(CCSD) corr. energy: -0.013022066398765 + Total CCSD+T(CCSD) energy: -109.277057993681964 + + CCSD corr. energy: -0.312329952586725 + (T) corr. energy: -0.012292103743417 + Total CCSD(T) energy: -109.276328031026623 + + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.03 0.03 0.03 0.03 0.00 + pampt 11 0.06 0.06 0.06 0.06 0.00 + t2pm 11 0.10 0.10 0.10 0.10 0.00 + sxy 11 0.02 0.02 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 429 0.08 0.08 0.08 0.08 0.00 + idx2 429 0.11 0.11 0.12 0.12 0.00 + idx34 11 0.01 0.01 0.01 0.01 0.00 + ht2pm 11 0.06 0.06 0.06 0.06 0.00 + itm 11 0.21 0.21 0.21 0.21 0.00 + pdiis 11 0.01 0.01 0.01 0.01 0.00 + r_read 390 0.00 0.00 0.00 0.00 0.00 + triples 1 0.20 0.20 0.20 0.20 0.00 + trpdrv 1 0.05 0.04 0.04 0.05 0.00 + dovvv 1560 0.02 0.02 0.02 0.02 0.00 + doooo 1560 0.01 0.01 0.01 0.01 0.00 + tengy 1300 0.01 0.01 0.01 0.01 0.00 + Total 1.12 1.12 1.12 1.12 0.00 + step -1 energy -109.27632803 + gradient -0.000886 + + + CCSD ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 n 0.000000 0.000000 -1.057082 0.000000 0.000000 0.000626 + 2 n 0.000000 0.000000 1.057082 0.000000 0.000000 -0.000626 + + + + Deleting state for ccsd(t) with suffix numg + ./n2.movecs + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -109.27648204 -9.9D-05 0.00063 0.00063 0.00326 0.00565 31.7 + + + + + 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 1.11877 -0.00063 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 28 + atoms = 2 + closed shells = 7 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./n2.movecs + output vectors = ./n2.movecs + use symmetry = T + symmetry adapt = T + lock orbitals = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n cc-pvdz 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 1 + b1g 1 + b1u 7 + b2g 3 + b2u 3 + b3g 3 + b3u 3 + + + Forming initial guess at 31.8s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + + + Starting SCF solution at 31.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-08 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./n2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 9140 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -108.9498579572 7.24D-04 3.47D-04 29.4 + 2 -108.9498579961 1.91D-07 1.15D-07 29.4 + 3 -108.9498579961 6.94D-10 2.71D-10 29.4 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 13 12 + movecs_lock 12 13 + + + Final RHF results + ------------------ + + Total SCF energy = -108.949857996136 + One-electron energy = -193.359090405988 + Two-electron energy = 61.236853041709 + Nuclear repulsion energy = 23.172379368144 + + Time for solution = 0.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -11372,133 +12335,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0463 16 1.0463 17 1.1122 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.569014D+01 Symmetry=b1u - MO Center= -3.5D-37, -4.2D-38, -1.5D-16, r^2= 3.3D-01 + MO Center= 1.9D-23, -2.8D-23, -1.5D-17, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.708274 1 N s 15 -0.708274 2 N s - + Vector 3 Occ=2.000000D+00 E=-1.455565D+00 Symmetry=ag - MO Center= 3.6D-20, -4.2D-22, 2.2D-18, r^2= 4.5D-01 + MO Center= -4.6D-21, -1.1D-20, -3.9D-18, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334451 1 N s 16 0.334451 2 N s 6 0.212743 1 N pz 20 -0.212743 2 N pz - 17 0.199550 2 N s 3 0.199550 1 N s - + 3 0.199550 1 N s 17 0.199550 2 N s + Vector 4 Occ=2.000000D+00 E=-7.809684D-01 Symmetry=b1u - MO Center= 2.9D-20, -1.2D-21, 6.7D-17, r^2= 1.3D+00 + MO Center= 8.8D-39, -6.4D-37, -7.4D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422626 1 N s 17 -0.422626 2 N s - 16 -0.330708 2 N s 2 0.330708 1 N s + 2 0.330708 1 N s 16 -0.330708 2 N s 6 -0.211736 1 N pz 20 -0.211736 2 N pz - - Vector 5 Occ=2.000000D+00 E=-5.992724D-01 Symmetry=b2u - MO Center= -1.5D-37, 1.3D-19, -2.6D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.424827 1 N py 19 0.424827 2 N py - 8 0.261609 1 N py 22 0.261609 2 N py - - Vector 6 Occ=2.000000D+00 E=-5.992724D-01 Symmetry=b3u - MO Center= -1.9D-17, -1.2D-33, 1.7D-18, r^2= 9.2D-01 + + Vector 5 Occ=2.000000D+00 E=-5.992724D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, 3.8D-17, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424827 1 N px 18 0.424827 2 N px 7 0.261609 1 N px 21 0.261609 2 N px - + + Vector 6 Occ=2.000000D+00 E=-5.992724D-01 Symmetry=b2u + MO Center= -5.2D-31, -3.8D-18, 2.1D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.424827 1 N py 19 0.424827 2 N py + 8 0.261609 1 N py 22 0.261609 2 N py + Vector 7 Occ=2.000000D+00 E=-6.243323D-01 Symmetry=ag - MO Center= -1.3D-19, 8.5D-22, -6.3D-17, r^2= 1.3D+00 + MO Center= 2.4D-20, 5.6D-20, -1.8D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454769 1 N pz 20 -0.454769 2 N pz - 17 -0.326009 2 N s 3 -0.326009 1 N s + 3 -0.326009 1 N s 17 -0.326009 2 N s 9 0.215815 1 N pz 23 -0.215815 2 N pz - + Vector 8 Occ=0.000000D+00 E= 1.644910D-01 Symmetry=b2g - MO Center= -4.7D-18, 2.9D-33, 7.8D-17, r^2= 1.4D+00 + MO Center= 3.2D-19, -3.2D-33, -7.8D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.659557 1 N px 21 -0.659557 2 N px - 18 -0.430260 2 N px 4 0.430260 1 N px - + 4 0.430260 1 N px 18 -0.430260 2 N px + Vector 9 Occ=0.000000D+00 E= 1.644910D-01 Symmetry=b3g - MO Center= 1.3D-37, -1.8D-21, -1.1D-16, r^2= 1.4D+00 + MO Center= 8.8D-34, -1.4D-18, -8.8D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.659557 1 N py 22 -0.659557 2 N py - 19 -0.430260 2 N py 5 0.430260 1 N py - - Vector 10 Occ=0.000000D+00 E= 5.873481D-01 Symmetry=b1u - MO Center= -1.9D-19, -4.0D-29, -3.5D-16, r^2= 3.2D+00 + 5 0.430260 1 N py 19 -0.430260 2 N py + + Vector 10 Occ=0.000000D+00 E= 5.873482D-01 Symmetry=b1u + MO Center= 1.8D-20, -4.0D-20, -7.7D-16, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.685082 1 N s 17 -3.685082 2 N s 9 2.532232 1 N pz 23 2.532232 2 N pz 2 0.171448 1 N s 16 -0.171448 2 N s - + Vector 11 Occ=0.000000D+00 E= 8.280695D-01 Symmetry=ag - MO Center= 1.8D-17, -1.2D-19, -9.4D-16, r^2= 2.2D+00 + MO Center= 2.1D-18, 4.9D-18, 2.1D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.931380 1 N pz 23 0.931380 2 N pz - 20 -0.470053 2 N pz 6 0.470053 1 N pz - 16 0.293729 2 N s 2 0.293729 1 N s - 1 0.153943 1 N s 15 0.153943 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.780914D-01 Symmetry=b2u - MO Center= -2.3D-34, 6.7D-18, -3.6D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.648941 1 N py 19 0.648941 2 N py - 8 -0.620614 1 N py 22 -0.620614 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.780914D-01 Symmetry=b3u - MO Center= 8.0D-20, -3.7D-35, -6.1D-18, r^2= 1.8D+00 + 9 0.931380 1 N pz 23 -0.931380 2 N pz + 6 -0.470053 1 N pz 20 0.470053 2 N pz + 2 -0.293729 1 N s 16 -0.293729 2 N s + 1 -0.153943 1 N s 15 -0.153943 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.780914D-01 Symmetry=b3u + MO Center= -9.4D-22, -1.6D-33, -8.7D-19, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648941 1 N px 18 0.648941 2 N px 7 -0.620614 1 N px 21 -0.620614 2 N px - + + Vector 13 Occ=0.000000D+00 E= 8.780914D-01 Symmetry=b2u + MO Center= -7.6D-32, 2.7D-18, -6.9D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.648941 1 N py 19 0.648941 2 N py + 8 -0.620614 1 N py 22 -0.620614 2 N py + Vector 14 Occ=0.000000D+00 E= 9.898196D-01 Symmetry=ag - MO Center= 3.2D-19, -4.2D-18, -1.1D-15, r^2= 1.8D+00 + MO Center= -6.6D-19, -3.8D-18, -3.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.040971 1 N s 16 1.040971 2 N s - 17 -0.936358 2 N s 3 -0.936358 1 N s + 3 -0.936358 1 N s 17 -0.936358 2 N s 1 0.428099 1 N s 15 0.428099 2 N s - 20 0.261201 2 N pz 6 -0.261201 1 N pz + 6 -0.261201 1 N pz 20 0.261201 2 N pz 9 0.179168 1 N pz 23 -0.179168 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.046303D+00 Symmetry=b3g - MO Center= -1.5D-37, 1.7D-20, -5.6D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.143941 1 N py 22 -1.143941 2 N py - 19 0.730984 2 N py 5 -0.730984 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.046303D+00 Symmetry=b2g - MO Center= -2.7D-23, 3.7D-45, 7.8D-17, r^2= 2.0D+00 + + Vector 15 Occ=0.000000D+00 E= 1.046303D+00 Symmetry=b2g + MO Center= -1.0D-25, 2.7D-43, 8.0D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.143941 1 N px 21 -1.143941 2 N px - 18 0.730984 2 N px 4 -0.730984 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.112239D+00 Symmetry=b1u - MO Center= -8.4D-18, 9.9D-18, 1.5D-15, r^2= 1.2D+00 + 4 -0.730984 1 N px 18 0.730984 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.046303D+00 Symmetry=b3g + MO Center= 4.7D-37, -1.8D-21, -2.8D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.762888 2 N pz 6 0.762888 1 N pz - 23 -0.351851 2 N pz 9 -0.351851 1 N pz + 8 1.143941 1 N py 22 -1.143941 2 N py + 5 -0.730984 1 N py 19 0.730984 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.112239D+00 Symmetry=b1u + MO Center= 4.5D-18, -2.7D-17, 2.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.762888 1 N pz 20 0.762888 2 N pz + 9 -0.351851 1 N pz 23 -0.351851 2 N pz 3 0.340796 1 N s 17 -0.340796 2 N s - 26 0.224513 2 N d 0 12 -0.224513 1 N d 0 + 12 -0.224513 1 N d 0 26 0.224513 2 N d 0 2 -0.187489 1 N s 16 0.187489 2 N s - + center of mass -------------- @@ -11506,10 +12469,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.307195736956 0.000000000000 0.000000000000 - 0.000000000000 31.307195736956 0.000000000000 + 31.307195430411 0.000000000000 0.000000000000 + 0.000000000000 31.307195430411 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -11517,30 +12480,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -7.594185 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.594185 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.681852 0.000000 15.650166 + + Parallel integral file used 2 records with 0 large values - Parallel integral file used 8 records with 0 large values - - - + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -11553,18 +12516,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.949857994847000 - MP2 Corr. energy: -0.312821069836564 - Total MP2 energy: -109.262679064683600 + Reference energy: -108.949857996135719 + MP2 Corr. energy: -0.312821068129011 + Total MP2 energy: -109.262679064264731 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -11586,7 +12549,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712747 + memory 26211876 Restarting from old vector in ./n2.t2 @@ -11595,84 +12558,123 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3145959779 -3.146D-01 1.357D-01 0.11 0.00 0.10 - 2 -0.3124935885 2.102D-03 2.635D-02 0.03 0.00 0.02 - 3 -0.3141118420 -1.618D-03 1.022D-02 0.03 0.00 0.02 - 4 -0.3139398011 1.720D-04 8.022D-04 0.03 0.00 0.02 - 5 -0.3140747012 -1.349D-04 2.335D-04 0.03 0.00 0.02 - 6 -0.3140739315 7.696D-07 4.583D-05 0.03 0.00 0.02 - 7 -0.3140791753 -5.244D-06 4.045D-05 0.03 0.00 0.02 - 8 -0.3140806610 -1.486D-06 8.065D-06 0.03 0.00 0.02 - 9 -0.3140810873 -4.263D-07 2.466D-06 0.03 0.00 0.02 - 10 -0.3140812276 -1.403D-07 5.157D-07 0.03 0.00 0.02 - 11 -0.3140812399 -1.229D-08 1.197D-07 0.03 0.00 0.02 - 12 -0.3140812439 -4.009D-09 2.193D-08 0.03 0.00 0.02 - 13 -0.3140812433 6.430D-10 4.092D-09 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3140811066 -3.141D-01 2.824D-04 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3140779663 3.140D-06 1.135D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3140807297 -2.763D-06 1.037D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3140808951 -1.654D-07 1.960D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3140811977 -3.025D-07 2.489D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3140812312 -3.352D-08 5.235D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3140812397 -8.503D-09 2.087D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3140812416 -1.899D-09 3.268D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.949857994847000 - CCSD corr. energy: -0.314081243255586 - Total CCSD energy: -109.263939238102600 - memory 209712747 + Reference energy: -108.949857996135719 + CCSD corr. energy: -0.314081241578513 + Total CCSD energy: -109.263939237714226 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067403355911303 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.246677885667210 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.389446706977129 + Total SCS-CCSD energy: -109.339304703112859 + memory 26211876 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; memavail= 209712630 - memory available/node 209712630 +nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211748 + memory available/node 26211748 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 - commencing integral evaluation 1 + commencing integral evaluation 1 at 32.90 + symmetry use T commencing triples evaluation - blocking 1 - Time for integral evaluation pass 1 0.07 - Time for triples evaluation pass 1 0.03 + Time for integral evaluation pass 1 0.19 + Time for triples evaluation pass 1 0.09 - pseudo-e(mp4) -0.13306965751469E-01 - pseudo-e(mp5) 0.76411017036785E-03 - e(t) -0.12542855581101E-01 + pseudo-e(mp4) -0.13306965657661E-01 + pseudo-e(mp5) 0.76411014503323E-03 + e(t) -0.12542855512628E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.949857994847000 + Reference energy: -108.949857996135719 - CCSD corr. energy: -0.314081243255586 - T(CCSD) corr. energy: -0.013306965751469 - Total CCSD+T(CCSD) energy: -109.277246203854100 - - CCSD corr. energy: -0.314081243255586 - (T) corr. energy: -0.012542855581101 - Total CCSD(T) energy: -109.276482093683700 + CCSD corr. energy: -0.314081241578513 + T(CCSD) corr. energy: -0.013306965657661 + Total CCSD+T(CCSD) energy: -109.277246203371888 + CCSD corr. energy: -0.314081241578513 + (T) corr. energy: -0.012542855512628 + Total CCSD(T) energy: -109.276482093226861 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 13 0.03 0.03 0.03 0.03 0.00 - t2pm 13 0.01 0.01 0.01 0.01 0.00 - sxy 13 0.08 0.01 0.08 0.12 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 130 0.09 0.08 0.10 0.14 0.00 - idx2 130 0.06 0.05 0.06 0.07 0.00 - idx34 13 0.00 0.00 0.00 0.00 0.00 - ht2pm 13 0.02 0.02 0.02 0.02 0.00 - itm 13 0.13 0.13 0.13 0.13 0.00 - pdiis 13 0.00 0.00 0.00 0.00 0.00 - r_read 120 0.01 0.00 0.01 0.01 0.00 - triples 1 0.07 0.07 0.07 0.07 0.00 - trpdrv 1 0.01 0.01 0.01 0.01 0.00 - dovvv 420 0.01 0.01 0.01 0.01 0.00 - doooo 420 0.00 0.00 0.00 0.00 0.00 - tengy 350 0.01 0.00 0.01 0.01 0.00 - Total 0.65 0.65 0.65 0.65 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.02 0.02 0.02 0.02 0.00 + pampt 8 0.04 0.04 0.04 0.04 0.00 + t2pm 8 0.07 0.07 0.07 0.07 0.00 + sxy 8 0.02 0.01 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.13 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 312 0.06 0.05 0.06 0.06 0.00 + idx2 312 0.08 0.08 0.08 0.08 0.00 + idx34 8 0.00 0.00 0.00 0.00 0.00 + ht2pm 8 0.04 0.04 0.04 0.04 0.00 + itm 8 0.15 0.15 0.15 0.15 0.00 + pdiis 8 0.01 0.01 0.01 0.01 0.00 + r_read 273 0.00 0.00 0.00 0.00 0.00 + triples 1 0.20 0.20 0.20 0.20 0.00 + trpdrv 1 0.04 0.04 0.05 0.05 0.00 + dovvv 1680 0.03 0.02 0.02 0.03 0.00 + doooo 1680 0.01 0.01 0.01 0.01 0.00 + tengy 1400 0.01 0.01 0.01 0.01 0.00 + Total 0.93 0.93 0.93 0.93 0.00 Line search: step= 1.00 grad=-2.6D-07 hess= 2.1D-07 energy= -109.276482 mode=accept new step= 1.00 predicted energy= -109.276482 @@ -11680,54 +12682,54 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 n 7.0000 0.00000000 0.00000000 -0.55949553 2 n 7.0000 0.00000000 0.00000000 0.55949553 - + Atomic Mass ----------- - + n 14.003070 + - - Effective nuclear repulsion energy (a.u.) 23.1723792547 + Effective nuclear repulsion energy (a.u.) 23.1723793681 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + NWChem Numerical Gradients Module --------------------------------- - - + + No. of totally-symmetric internal modes = 1 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -11752,7 +12754,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -11761,14 +12763,14 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema b2u 3 b3g 3 b3u 3 - + The SCF is already converged - Total SCF energy = -108.949857994847 - - + Total SCF energy = -108.949857996136 + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -11781,18 +12783,18 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.949857994847000 - MP2 Corr. energy: -0.312821069836564 - Total MP2 energy: -109.262679064683600 + Reference energy: -108.949857996135719 + MP2 Corr. energy: -0.312821068129011 + Total MP2 energy: -109.262679064264731 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -11814,7 +12816,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712590 + memory 26211692 Restarting from old vector in ./n2.t2 @@ -11823,87 +12825,107 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3140812434 -3.141D-01 3.726D-09 0.11 0.00 0.10 - 2 -0.3140812434 4.535D-11 9.466D-10 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3140812422 -3.141D-01 2.693D-09 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3140812423 -8.433D-11 6.488D-10 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.949857994847000 - CCSD corr. energy: -0.314081243382735 - Total CCSD energy: -109.263939238229800 - memory 209712590 + Reference energy: -108.949857996135719 + CCSD corr. energy: -0.314081242278247 + Total CCSD energy: -109.263939238413968 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067403354427466 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.246677887850781 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.389446708073528 + Total SCS-CCSD energy: -109.339304704209255 + memory 26211692 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; memavail= 209712473 - memory available/node 209712473 +nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 + memory available/node 26211564 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 - commencing integral evaluation 1 + commencing integral evaluation 1 at 33.65 + symmetry use T commencing triples evaluation - blocking 1 - Time for integral evaluation pass 1 0.07 - Time for triples evaluation pass 1 0.03 + Time for integral evaluation pass 1 0.19 + Time for triples evaluation pass 1 0.09 - pseudo-e(mp4) -0.13306965814214E-01 - pseudo-e(mp5) 0.76411017418594E-03 - e(t) -0.12542855640028E-01 + pseudo-e(mp4) -0.13306965635398E-01 + pseudo-e(mp5) 0.76411014917914E-03 + e(t) -0.12542855486219E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.949857994847000 + Reference energy: -108.949857996135719 - CCSD corr. energy: -0.314081243382735 - T(CCSD) corr. energy: -0.013306965814214 - Total CCSD+T(CCSD) energy: -109.277246204044000 - - CCSD corr. energy: -0.314081243382735 - (T) corr. energy: -0.012542855640028 - Total CCSD(T) energy: -109.276482093869800 + CCSD corr. energy: -0.314081242278247 + T(CCSD) corr. energy: -0.013306965635398 + Total CCSD+T(CCSD) energy: -109.277246204049362 + CCSD corr. energy: -0.314081242278247 + (T) corr. energy: -0.012542855486219 + Total CCSD(T) energy: -109.276482093900185 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.05 0.05 0.05 0.05 0.00 - pampt 2 0.00 0.00 0.00 0.00 0.00 - t2pm 2 0.00 0.00 0.00 0.00 0.00 - sxy 2 0.03 0.00 0.03 0.05 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 20 0.01 0.01 0.02 0.02 0.00 - idx2 20 0.01 0.01 0.01 0.01 0.00 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.02 0.02 0.02 0.02 0.00 + pampt 2 0.01 0.01 0.01 0.01 0.00 + t2pm 2 0.02 0.02 0.02 0.02 0.00 + sxy 2 0.01 0.00 0.01 0.01 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 78 0.02 0.01 0.01 0.02 0.00 + idx2 78 0.02 0.02 0.02 0.02 0.00 idx34 2 0.00 0.00 0.00 0.00 0.00 - ht2pm 2 0.00 0.00 0.00 0.00 0.00 - itm 2 0.02 0.02 0.02 0.02 0.00 + ht2pm 2 0.01 0.01 0.01 0.01 0.00 + itm 2 0.04 0.04 0.04 0.04 0.00 pdiis 2 0.00 0.00 0.00 0.00 0.00 - r_read 10 0.00 0.00 0.00 0.00 0.00 - triples 1 0.07 0.07 0.07 0.07 0.00 - trpdrv 1 0.01 0.01 0.01 0.01 0.00 - dovvv 420 0.01 0.01 0.01 0.01 0.00 - doooo 420 0.00 0.00 0.00 0.00 0.00 - tengy 350 0.01 0.00 0.00 0.01 0.00 - Total 0.28 0.28 0.29 0.29 0.00 + r_read 39 0.00 0.00 0.00 0.00 0.00 + triples 1 0.20 0.20 0.20 0.20 0.00 + trpdrv 1 0.04 0.04 0.04 0.04 0.00 + dovvv 1590 0.02 0.02 0.02 0.02 0.00 + doooo 1590 0.01 0.01 0.01 0.01 0.00 + tengy 1325 0.01 0.01 0.01 0.01 0.00 + Total 0.57 0.57 0.57 0.57 0.00 Reference energy -109.27648209 Saving state for ccsd(t) with suffix numg ./n2.movecs ./n2.t2 - + Finite difference step 1.00000D-02 Use five point formula F NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 28 @@ -11928,7 +12950,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema Symmetry analysis of basis -------------------------- - + ag 7 au 1 b1g 1 @@ -11937,33 +12959,33 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema b2u 3 b3g 3 b3u 3 + - - Forming initial guess at 27.0s + Forming initial guess at 34.0s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 27.0s + Starting SCF solution at 34.0s @@ -11981,7 +13003,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema Integral file = ./n2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 + Max. records in memory = 2 Max. records in file = 9140 No. of bits per label = 8 No. of bits per value = 64 @@ -11990,503 +13012,42 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9516130761 2.44D-02 1.17D-02 20.5 - 2 -108.9516570999 4.78D-04 1.99D-04 20.5 - 3 -108.9516571132 3.07D-08 1.77D-08 20.6 - 4 -108.9516571132 4.18D-10 2.25D-10 20.6 - movecs_lock 6 5 - movecs_lock 7 6 - movecs_lock 5 7 - movecs_lock 9 8 - movecs_lock 8 9 - movecs_lock 22 21 - movecs_lock 21 22 + 1 -108.9477133748 2.41D-02 1.15D-02 31.4 + 2 -108.9477568114 4.78D-04 2.07D-04 31.4 + 3 -108.9477568237 2.05D-07 8.57D-08 31.5 + 4 -108.9477568237 8.12D-10 3.60D-10 31.5 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 Final RHF results ------------------ - Total SCF energy = -108.951657113157 - One-electron energy = -193.664554608980 - Two-electron energy = 61.384500334618 - Nuclear repulsion energy = 23.328397161205 - - Time for solution = 0.2s + Total SCF energy = -108.947756823689 + One-electron energy = -193.057065239072 + Two-electron energy = 61.090873956022 + Nuclear repulsion energy = 23.018434459361 + Time for solution = 0.3s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 ag 2 au 3 b1g 4 b1u 5 b2g 6 b2u 7 b3g 8 b3u - + Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - Final eigenvalues - ----------------- - - 1 - 1 -15.6908 - 2 -15.6877 - 3 -1.4610 - 4 -0.7786 - 5 -0.6024 - 6 -0.6024 - 7 -0.6250 - 8 0.1684 - 9 0.1684 - 10 0.5900 - 11 0.8252 - 12 0.8761 - 13 0.8761 - 14 0.9906 - 15 1.0479 - 16 1.0479 - 17 1.1234 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.568766D+01 Symmetry=b1u - MO Center= 1.9D-39, -1.7D-39, -8.4D-17, r^2= 3.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.708314 1 N s 15 -0.708314 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.461037D+00 Symmetry=ag - MO Center= -8.1D-21, 9.0D-23, 5.2D-18, r^2= 4.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.334330 1 N s 16 0.334330 2 N s - 6 0.214534 1 N pz 20 -0.214534 2 N pz - 17 0.197610 2 N s 3 0.197610 1 N s - - Vector 4 Occ=2.000000D+00 E=-7.785683D-01 Symmetry=b1u - MO Center= -5.3D-21, 1.7D-22, -4.3D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.422380 1 N s 17 -0.422380 2 N s - 16 -0.329568 2 N s 2 0.329568 1 N s - 6 -0.213224 1 N pz 20 -0.213224 2 N pz - - Vector 5 Occ=2.000000D+00 E=-6.023547D-01 Symmetry=b2u - MO Center= 1.0D-35, 1.2D-19, 4.2D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.425382 1 N py 19 0.425382 2 N py - 8 0.259978 1 N py 22 0.259978 2 N py - - Vector 6 Occ=2.000000D+00 E=-6.023547D-01 Symmetry=b3u - MO Center= -1.9D-17, -1.2D-33, 1.9D-17, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.425382 1 N px 18 0.425382 2 N px - 7 0.259978 1 N px 21 0.259978 2 N px - - Vector 7 Occ=2.000000D+00 E=-6.250104D-01 Symmetry=ag - MO Center= 2.1D-20, -1.9D-21, 1.3D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.454590 1 N pz 20 -0.454590 2 N pz - 17 -0.327664 2 N s 3 -0.327664 1 N s - 9 0.214921 1 N pz 23 -0.214921 2 N pz - - Vector 8 Occ=0.000000D+00 E= 1.683776D-01 Symmetry=b2g - MO Center= -4.3D-18, 2.9D-33, 4.9D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.665701 1 N px 21 -0.665701 2 N px - 18 -0.429404 2 N px 4 0.429404 1 N px - - Vector 9 Occ=0.000000D+00 E= 1.683776D-01 Symmetry=b3g - MO Center= -2.9D-38, 4.4D-22, 5.0D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.665701 1 N py 22 -0.665701 2 N py - 19 -0.429404 2 N py 5 0.429404 1 N py - - Vector 10 Occ=0.000000D+00 E= 5.900301D-01 Symmetry=b1u - MO Center= -3.9D-19, -1.6D-25, 1.0D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.774508 1 N s 17 -3.774508 2 N s - 9 2.568051 1 N pz 23 2.568051 2 N pz - 2 0.170438 1 N s 16 -0.170438 2 N s - - Vector 11 Occ=0.000000D+00 E= 8.252494D-01 Symmetry=ag - MO Center= 1.8D-17, -1.3D-19, 1.0D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.936403 2 N pz 9 0.936403 1 N pz - 6 -0.466524 1 N pz 20 0.466524 2 N pz - 2 -0.296769 1 N s 16 -0.296769 2 N s - 15 -0.155385 2 N s 1 -0.155385 1 N s - - Vector 12 Occ=0.000000D+00 E= 8.760692D-01 Symmetry=b2u - MO Center= -2.5D-34, 6.6D-18, -1.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.646626 1 N py 19 0.646626 2 N py - 8 -0.620363 1 N py 22 -0.620363 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.760692D-01 Symmetry=b3u - MO Center= 4.9D-20, -5.3D-36, 5.4D-68, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.646626 1 N px 18 0.646626 2 N px - 7 -0.620363 1 N px 21 -0.620363 2 N px - - Vector 14 Occ=0.000000D+00 E= 9.906446D-01 Symmetry=ag - MO Center= 2.7D-19, -4.1D-18, -6.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.040043 1 N s 16 1.040043 2 N s - 17 -0.935369 2 N s 3 -0.935369 1 N s - 1 0.427717 1 N s 15 0.427717 2 N s - 6 -0.264089 1 N pz 20 0.264089 2 N pz - 9 0.180180 1 N pz 23 -0.180180 2 N pz - - Vector 15 Occ=0.000000D+00 E= 1.047930D+00 Symmetry=b3g - MO Center= 2.8D-38, -3.5D-21, 1.6D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.148592 1 N py 22 -1.148592 2 N py - 19 0.731585 2 N py 5 -0.731585 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.047930D+00 Symmetry=b2g - MO Center= 1.3D-20, -9.5D-37, -3.4D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.148592 1 N px 21 -1.148592 2 N px - 18 0.731585 2 N px 4 -0.731585 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.123389D+00 Symmetry=b1u - MO Center= -8.4D-18, 1.0D-17, 1.3D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.760601 2 N pz 6 0.760601 1 N pz - 3 0.443940 1 N s 17 -0.443940 2 N s - 23 -0.295450 2 N pz 9 -0.295450 1 N pz - 26 0.226706 2 N d 0 12 -0.226706 1 N d 0 - 2 -0.200359 1 N s 16 0.200359 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 30.889837472267 0.000000000000 0.000000000000 - 0.000000000000 30.889837472267 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 - 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.575129 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -7.575129 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.676826 0.000000 15.441533 - - - Parallel integral file used 8 records with 0 large values - - - - Four-Index Transformation - ------------------------- - Number of basis functions: 28 - Number of shells: 12 - Number of occupied orbitals: 7 - Number of occ. correlated orbitals: 5 - Block length: 16 - Superscript MO index range: 3 - 7 - Subscript MO index range: 3 - 28 - MO coefficients read from: ./n2.movecs - Number of operator matrices in core: 30 - Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 - ------------------------------------------ - MP2 Energy (coupled cluster initial guess) - ------------------------------------------ - Reference energy: -108.951657113156500 - MP2 Corr. energy: -0.310502121707085 - Total MP2 energy: -109.262159234863600 - - - **************************************************************************** - the segmented parallel ccsd program: 8 nodes - **************************************************************************** - - - - - level of theory ccsd(t) - number of core 2 - number of occupied 5 - number of virtual 21 - number of deleted 0 - total functions 28 - number of shells 12 - basis label 566 - - - - ***** ccsd parameters ***** - iprt = 0 - convi = 0.100E-07 - maxit = 20 - mxvec = 5 - memory 209712590 - Restarting from old vector in ./n2.t2 - - -------------------------------------------------------------------------- - iter correlation delta rms T2 Non-T2 Main - energy energy error ampl ampl Block - time time time -------------------------------------------------------------------------- - 1 -0.3128337469 -3.128D-01 1.634D-01 0.11 0.00 0.10 - 2 -0.3109304360 1.903D-03 2.324D-02 0.03 0.00 0.02 - 3 -0.3124218507 -1.491D-03 2.582D-03 0.03 0.00 0.02 - 4 -0.3122587684 1.631D-04 5.519D-04 0.03 0.00 0.02 - 5 -0.3123785038 -1.197D-04 1.326D-04 0.03 0.00 0.02 - 6 -0.3123748356 3.668D-06 5.359D-05 0.03 0.00 0.02 - 7 -0.3123790673 -4.232D-06 2.796D-06 0.03 0.00 0.02 - 8 -0.3123800409 -9.736D-07 2.070D-06 0.03 0.00 0.02 - 9 -0.3123803928 -3.520D-07 9.424D-07 0.03 0.00 0.02 - 10 -0.3123805429 -1.501D-07 3.355D-07 0.03 0.00 0.02 - 11 -0.3123805587 -1.577D-08 7.682D-08 0.03 0.00 0.02 - 12 -0.3123805633 -4.573D-09 1.262D-08 0.03 0.00 0.02 - 13 -0.3123805628 4.278D-10 3.477D-10 0.03 0.00 0.02 - *************converged************* -------------------------------------------------------------------------- - - ----------- - CCSD Energy - ----------- - Reference energy: -108.951657113156500 - CCSD corr. energy: -0.312380562833988 - Total CCSD energy: -109.264037675990500 - memory 209712590 - - -*********triples calculation********* - -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; memavail= 209712473 - memory available/node 209712473 - total number of virtual orbitals 21 - number of virtuals per integral pass 21 - number of integral evaluations 1 - number of occupied per triples pass 5 - number of triples passes 1 - - commencing integral evaluation 1 - commencing triples evaluation - blocking 1 - Time for integral evaluation pass 1 0.07 - Time for triples evaluation pass 1 0.03 - - pseudo-e(mp4) -0.13030240426765E-01 - pseudo-e(mp5) 0.73093561748787E-03 - e(t) -0.12299304809277E-01 - - -------------- - CCSD(T) Energy - -------------- - Reference energy: -108.951657113156500 - - CCSD corr. energy: -0.312380562833988 - T(CCSD) corr. energy: -0.013030240426765 - Total CCSD+T(CCSD) energy: -109.277067916417200 - - CCSD corr. energy: -0.312380562833988 - (T) corr. energy: -0.012299304809277 - Total CCSD(T) energy: -109.276336980799800 - - routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 13 0.03 0.03 0.03 0.03 0.00 - t2pm 13 0.01 0.01 0.01 0.01 0.00 - sxy 13 0.09 0.01 0.08 0.12 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 130 0.09 0.07 0.10 0.13 0.00 - idx2 130 0.05 0.04 0.05 0.06 0.00 - idx34 13 0.00 0.00 0.00 0.00 0.00 - ht2pm 13 0.02 0.02 0.02 0.02 0.00 - itm 13 0.12 0.12 0.12 0.12 0.00 - pdiis 13 0.00 0.00 0.00 0.00 0.00 - r_read 120 0.01 0.00 0.01 0.01 0.00 - triples 1 0.07 0.07 0.07 0.07 0.00 - trpdrv 1 0.01 0.01 0.01 0.01 0.00 - dovvv 420 0.01 0.01 0.01 0.01 0.00 - doooo 420 0.00 0.00 0.00 0.00 0.00 - tengy 350 0.01 0.00 0.00 0.01 0.00 - Total 0.63 0.62 0.63 0.63 0.00 - step 1 energy -109.27633698 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 28 - atoms = 2 - closed shells = 7 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./n2.movecs - output vectors = ./n2.movecs - use symmetry = T - symmetry adapt = T - lock orbitals = T - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - n cc-pvdz 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - - Forming initial guess at 28.0s - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - - - Starting SCF solution at 28.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-08 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./n2.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 169374 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -108.9477133733 2.41D-02 1.15D-02 21.3 - 2 -108.9477568099 4.78D-04 2.07D-04 21.4 - 3 -108.9477568222 2.05D-07 8.57D-08 21.4 - 4 -108.9477568222 8.12D-10 3.60D-10 21.4 - movecs_lock 6 5 - movecs_lock 7 6 - movecs_lock 5 7 - movecs_lock 13 12 - movecs_lock 12 13 - movecs_lock 16 15 - movecs_lock 15 16 - movecs_lock 22 21 - movecs_lock 21 22 - movecs_lock 27 26 - movecs_lock 26 27 - - - Final RHF results - ------------------ - - Total SCF energy = -108.947756822227 - One-electron energy = -193.057065019427 - Two-electron energy = 61.090873849783 - Nuclear repulsion energy = 23.018434347417 - - Time for solution = 0.2s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b3g - 16 b2g 17 b1u - + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + Final eigenvalues ----------------- @@ -12508,133 +13069,133 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0447 16 1.0447 17 1.1013 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.569260D+01 Symmetry=b1u - MO Center= -5.4D-23, 3.9D-24, -3.3D-17, r^2= 3.4D-01 + MO Center= 3.5D-23, -5.1D-23, -4.9D-17, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.708236 1 N s 15 0.708236 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.450120D+00 Symmetry=ag - MO Center= -5.3D-36, -5.0D-38, 3.5D-17, r^2= 4.6D-01 + 1 0.708236 1 N s 15 -0.708236 2 N s + + Vector 3 Occ=2.000000D+00 E=-1.450121D+00 Symmetry=ag + MO Center= 1.8D-22, 4.7D-22, -1.4D-17, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334562 1 N s 16 0.334562 2 N s 6 0.210946 1 N pz 20 -0.210946 2 N pz - 17 0.201502 2 N s 3 0.201502 1 N s - + 3 0.201502 1 N s 17 0.201502 2 N s + Vector 4 Occ=2.000000D+00 E=-7.833547D-01 Symmetry=b1u - MO Center= -6.9D-36, 6.3D-36, 8.0D-17, r^2= 1.3D+00 + MO Center= -3.9D-21, 1.4D-20, 1.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.422866 1 N s 17 -0.422866 2 N s - 16 -0.331838 2 N s 2 0.331838 1 N s + 2 0.331838 1 N s 16 -0.331838 2 N s 6 -0.210239 1 N pz 20 -0.210239 2 N pz - - Vector 5 Occ=2.000000D+00 E=-5.962308D-01 Symmetry=b2u - MO Center= -1.1D-35, 1.3D-19, -3.5D-18, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.424283 1 N py 19 0.424283 2 N py - 8 0.263220 1 N py 22 0.263220 2 N py - - Vector 6 Occ=2.000000D+00 E=-5.962308D-01 Symmetry=b3u - MO Center= -1.8D-17, -1.2D-33, 3.5D-17, r^2= 9.3D-01 + + Vector 5 Occ=2.000000D+00 E=-5.962308D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, -3.5D-18, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.424283 1 N px 18 0.424283 2 N px 7 0.263220 1 N px 21 0.263220 2 N px - + + Vector 6 Occ=2.000000D+00 E=-5.962308D-01 Symmetry=b2u + MO Center= -5.1D-31, -3.7D-18, -1.2D-17, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.424283 1 N py 19 0.424283 2 N py + 8 0.263220 1 N py 22 0.263220 2 N py + Vector 7 Occ=2.000000D+00 E=-6.236404D-01 Symmetry=ag - MO Center= -2.9D-19, 1.9D-21, -9.5D-18, r^2= 1.3D+00 + MO Center= 7.2D-21, 1.6D-20, -3.5D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.454946 1 N pz 20 -0.454946 2 N pz - 17 -0.324324 2 N s 3 -0.324324 1 N s + 3 -0.324324 1 N s 17 -0.324324 2 N s 9 0.216713 1 N pz 23 -0.216713 2 N pz - + Vector 8 Occ=0.000000D+00 E= 1.606421D-01 Symmetry=b2g - MO Center= -5.1D-18, 2.9D-33, -2.2D-17, r^2= 1.4D+00 + MO Center= 3.6D-19, -3.2D-33, -7.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.653556 1 N px 21 -0.653556 2 N px - 18 -0.431089 2 N px 4 0.431089 1 N px - + 4 0.431089 1 N px 18 -0.431089 2 N px + Vector 9 Occ=0.000000D+00 E= 1.606421D-01 Symmetry=b3g - MO Center= 3.0D-37, -3.8D-21, -9.0D-17, r^2= 1.4D+00 + MO Center= 8.6D-34, -1.5D-18, 1.0D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.653556 1 N py 22 -0.653556 2 N py - 19 -0.431089 2 N py 5 0.431089 1 N py - + 5 0.431089 1 N py 19 -0.431089 2 N py + Vector 10 Occ=0.000000D+00 E= 5.845271D-01 Symmetry=b1u - MO Center= -4.0D-20, 2.6D-21, 5.9D-16, r^2= 3.1D+00 + MO Center= -1.6D-21, 3.5D-21, 1.3D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.596883 1 N s 17 -3.596883 2 N s 9 2.496171 1 N pz 23 2.496171 2 N pz - 16 -0.172500 2 N s 2 0.172500 1 N s - + 2 0.172500 1 N s 16 -0.172500 2 N s + Vector 11 Occ=0.000000D+00 E= 8.309057D-01 Symmetry=ag - MO Center= 1.8D-17, -1.2D-19, -5.6D-17, r^2= 2.2D+00 + MO Center= 2.1D-18, 4.9D-18, 5.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.926495 1 N pz 23 -0.926495 2 N pz - 20 0.473635 2 N pz 6 -0.473635 1 N pz - 16 -0.290422 2 N s 2 -0.290422 1 N s + 6 -0.473635 1 N pz 20 0.473635 2 N pz + 2 -0.290422 1 N s 16 -0.290422 2 N s 1 -0.152386 1 N s 15 -0.152386 2 N s - - Vector 12 Occ=0.000000D+00 E= 8.800680D-01 Symmetry=b2u - MO Center= -4.1D-41, -2.2D-20, -1.3D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.651230 1 N py 19 0.651230 2 N py - 8 -0.620866 1 N py 22 -0.620866 2 N py - - Vector 13 Occ=0.000000D+00 E= 8.800680D-01 Symmetry=b3u - MO Center= 1.1D-19, -7.0D-35, 2.3D-17, r^2= 1.8D+00 + + Vector 12 Occ=0.000000D+00 E= 8.800680D-01 Symmetry=b3u + MO Center= -7.8D-22, 7.2D-32, -1.3D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.651230 1 N px 18 0.651230 2 N px 7 -0.620866 1 N px 21 -0.620866 2 N px - - Vector 14 Occ=0.000000D+00 E= 9.890236D-01 Symmetry=ag - MO Center= 3.8D-19, -3.4D-21, 4.2D-16, r^2= 1.8D+00 + + Vector 13 Occ=0.000000D+00 E= 8.800680D-01 Symmetry=b2u + MO Center= -8.7D-32, 2.7D-18, -1.5D-17, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.041965 2 N s 2 1.041965 1 N s + 5 0.651230 1 N py 19 0.651230 2 N py + 8 -0.620866 1 N py 22 -0.620866 2 N py + + Vector 14 Occ=0.000000D+00 E= 9.890236D-01 Symmetry=ag + MO Center= -6.6D-19, -3.8D-18, 4.0D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.041965 1 N s 16 1.041965 2 N s 3 -0.937340 1 N s 17 -0.937340 2 N s 1 0.428513 1 N s 15 0.428513 2 N s 6 -0.258185 1 N pz 20 0.258185 2 N pz - 23 -0.177917 2 N pz 9 0.177917 1 N pz - - Vector 15 Occ=0.000000D+00 E= 1.044715D+00 Symmetry=b3g - MO Center= -1.9D-37, 2.0D-20, 6.4D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139344 1 N py 22 -1.139344 2 N py - 19 0.730376 2 N py 5 -0.730376 1 N py - - Vector 16 Occ=0.000000D+00 E= 1.044715D+00 Symmetry=b2g - MO Center= 4.0D-20, 1.0D-36, -4.2D-17, r^2= 2.0D+00 + 9 0.177917 1 N pz 23 -0.177917 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.044715D+00 Symmetry=b2g + MO Center= 2.8D-24, 6.7D-43, -9.4D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.139344 1 N px 21 -1.139344 2 N px - 18 0.730376 2 N px 4 -0.730376 1 N px - - Vector 17 Occ=0.000000D+00 E= 1.101271D+00 Symmetry=b1u - MO Center= -8.3D-18, 9.9D-18, 1.4D-15, r^2= 1.2D+00 + 4 -0.730376 1 N px 18 0.730376 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.044715D+00 Symmetry=b3g + MO Center= 1.7D-35, -6.0D-20, 3.2D-17, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.764895 2 N pz 6 0.764895 1 N pz - 23 -0.406615 2 N pz 9 -0.406615 1 N pz + 8 1.139344 1 N py 22 -1.139344 2 N py + 5 -0.730376 1 N py 19 0.730376 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.101271D+00 Symmetry=b1u + MO Center= 4.4D-18, -2.7D-17, 2.0D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.764895 1 N pz 20 0.764895 2 N pz + 9 -0.406615 1 N pz 23 -0.406615 2 N pz 3 0.242801 1 N s 17 -0.242801 2 N s - 26 0.222234 2 N d 0 12 -0.222234 1 N d 0 + 12 -0.222234 1 N d 0 26 0.222234 2 N d 0 2 -0.175487 1 N s 16 0.175487 2 N s - + center of mass -------------- @@ -12642,10 +13203,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 31.727354615646 0.000000000000 0.000000000000 - 0.000000000000 31.727354615646 0.000000000000 + 31.727354307050 0.000000000000 0.000000000000 + 0.000000000000 31.727354307050 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -12653,30 +13214,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 2 N 7 7.00 2.00 0.86 0.89 2.10 1.08 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 14.000000 - + 0 0 0 0 -0.000000 0.000000 14.000000 + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - + 1 0 0 1 -0.000000 0.000000 0.000000 + 2 2 0 0 -7.613054 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.613054 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.686585 0.000000 15.860199 + + Parallel integral file used 2 records with 0 large values - Parallel integral file used 8 records with 0 large values - - - + + Four-Index Transformation ------------------------- Number of basis functions: 28 @@ -12689,18 +13250,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO coefficients read from: ./n2.movecs Number of operator matrices in core: 30 Half-transformed integrals produced - - Pass: 1 Index range: 3 - 7 Time: 0.06 + + Pass: 1 Index range: 3 - 7 Time: 0.13 ------------------------------------------ MP2 Energy (coupled cluster initial guess) ------------------------------------------ - Reference energy: -108.947756822227100 - MP2 Corr. energy: -0.315168580988634 - Total MP2 energy: -109.262925403215800 + Reference energy: -108.947756823689062 + MP2 Corr. energy: -0.315168579259554 + Total MP2 energy: -109.262925402948611 **************************************************************************** - the segmented parallel ccsd program: 8 nodes + the segmented parallel ccsd program: 2 nodes **************************************************************************** @@ -12722,7 +13283,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convi = 0.100E-07 maxit = 20 mxvec = 5 - memory 209712590 + memory 26211692 Restarting from old vector in ./n2.t2 @@ -12731,86 +13292,647 @@ File balance: exchanges= 0 moved= 0 time= 0.0 energy energy error ampl ampl Block time time time ------------------------------------------------------------------------- - 1 -0.3163741713 -3.164D-01 1.419D-01 0.11 0.00 0.10 - 2 -0.3140633682 2.311D-03 2.616D-02 0.03 0.00 0.02 - 3 -0.3158111802 -1.748D-03 1.930D-03 0.03 0.00 0.02 - 4 -0.3156285896 1.826D-04 6.352D-04 0.03 0.00 0.02 - 5 -0.3157790636 -1.505D-04 1.411D-04 0.03 0.00 0.02 - 6 -0.3157810813 -2.018D-06 5.604D-05 0.03 0.00 0.02 - 7 -0.3157873869 -6.306D-06 2.111D-05 0.03 0.00 0.02 - 8 -0.3157893632 -1.976D-06 2.709D-06 0.03 0.00 0.02 - 9 -0.3157898139 -4.506D-07 9.292D-07 0.03 0.00 0.02 - 10 -0.3157899390 -1.251D-07 3.953D-07 0.03 0.00 0.02 - 11 -0.3157899478 -8.827D-09 7.505D-08 0.03 0.00 0.02 - 12 -0.3157899516 -3.799D-09 1.591D-08 0.03 0.00 0.02 - 13 -0.3157899508 8.197D-10 5.954D-09 0.03 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3157891704 -3.158D-01 9.494D-03 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3156761705 1.130D-04 3.642D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3157727151 -9.654D-05 3.642D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3157777883 -5.073D-06 6.780D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3157883765 -1.059D-05 7.932D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3157895639 -1.187D-06 2.002D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3157898590 -2.951D-07 7.323D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3157899267 -6.773D-08 1.361D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3157899483 -2.163D-08 9.699D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3157899495 -1.201D-09 1.292D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 11 -0.3157899495 -1.073D-11 2.567D-09 0.06 0.00 0.02 *************converged************* ------------------------------------------------------------------------- ----------- CCSD Energy ----------- - Reference energy: -108.947756822227100 - CCSD corr. energy: -0.315789950772541 - Total CCSD energy: -109.263546772999700 - memory 209712590 + Reference energy: -108.947756823689062 + CCSD corr. energy: -0.315789949538470 + Total CCSD energy: -109.263546773227532 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067647270723245 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.248142678815225 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.391582618012602 + Total SCS-CCSD energy: -109.339339441701668 + memory 26211692 *********triples calculation********* -nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; memavail= 209712473 - memory available/node 209712473 +nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 + memory available/node 26211564 total number of virtual orbitals 21 number of virtuals per integral pass 21 number of integral evaluations 1 number of occupied per triples pass 5 number of triples passes 1 - commencing integral evaluation 1 + commencing integral evaluation 1 at 35.31 + symmetry use T commencing triples evaluation - blocking 1 - Time for integral evaluation pass 1 0.07 - Time for triples evaluation pass 1 0.03 + Time for integral evaluation pass 1 0.19 + Time for triples evaluation pass 1 0.09 - pseudo-e(mp4) -0.13588994950582E-01 - pseudo-e(mp5) 0.79838362320471E-03 - e(t) -0.12790611327378E-01 + pseudo-e(mp4) -0.13588994768069E-01 + pseudo-e(mp5) 0.79838360463264E-03 + e(t) -0.12790611163436E-01 -------------- CCSD(T) Energy -------------- - Reference energy: -108.947756822227100 + Reference energy: -108.947756823689062 - CCSD corr. energy: -0.315789950772541 - T(CCSD) corr. energy: -0.013588994950582 - Total CCSD+T(CCSD) energy: -109.277135767950300 - - CCSD corr. energy: -0.315789950772541 - (T) corr. energy: -0.012790611327378 - Total CCSD(T) energy: -109.276337384327100 + CCSD corr. energy: -0.315789949538470 + T(CCSD) corr. energy: -0.013588994768069 + Total CCSD+T(CCSD) energy: -109.277135767995603 + CCSD corr. energy: -0.315789949538470 + (T) corr. energy: -0.012790611163436 + Total CCSD(T) energy: -109.276337384390970 + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o - aoccsd 1 0.00 0.00 0.00 0.00 0.00 - iterdrv 1 0.06 0.06 0.06 0.06 0.00 - pampt 13 0.03 0.03 0.03 0.03 0.00 - t2pm 13 0.01 0.01 0.01 0.01 0.00 - sxy 13 0.09 0.01 0.08 0.12 0.00 - ints 780 0.06 0.04 0.06 0.08 0.00 - f_write 20 0.00 0.00 0.00 0.00 0.00 - t2eri 130 0.08 0.08 0.10 0.13 0.00 - idx2 130 0.05 0.04 0.05 0.06 0.00 - idx34 13 0.00 0.00 0.00 0.00 0.00 - ht2pm 13 0.02 0.02 0.02 0.02 0.00 - itm 13 0.12 0.12 0.12 0.12 0.00 - pdiis 13 0.00 0.00 0.00 0.00 0.00 - r_read 120 0.01 0.00 0.01 0.01 0.00 - triples 1 0.07 0.07 0.07 0.07 0.00 - trpdrv 1 0.01 0.01 0.01 0.01 0.00 - dovvv 420 0.01 0.01 0.01 0.01 0.00 - doooo 420 0.00 0.00 0.00 0.00 0.00 - tengy 350 0.01 0.00 0.00 0.01 0.00 - Total 0.63 0.63 0.63 0.63 0.00 - step -1 energy -109.27633738 - gradient 0.000020 + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.03 0.03 0.03 0.03 0.00 + pampt 11 0.06 0.06 0.06 0.06 0.00 + t2pm 11 0.10 0.10 0.10 0.10 0.00 + sxy 11 0.02 0.02 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 429 0.08 0.08 0.08 0.08 0.00 + idx2 429 0.11 0.11 0.12 0.12 0.00 + idx34 11 0.01 0.01 0.01 0.01 0.00 + ht2pm 11 0.06 0.06 0.06 0.06 0.00 + itm 11 0.21 0.21 0.21 0.21 0.00 + pdiis 11 0.01 0.01 0.01 0.01 0.00 + r_read 390 0.00 0.00 0.00 0.00 0.00 + triples 1 0.20 0.20 0.20 0.20 0.00 + trpdrv 1 0.05 0.04 0.04 0.05 0.00 + dovvv 1560 0.02 0.02 0.02 0.02 0.00 + doooo 1560 0.01 0.01 0.01 0.01 0.00 + tengy 1300 0.01 0.01 0.01 0.01 0.00 + Total 1.12 1.12 1.12 1.12 0.00 + step 1 energy -109.27633738 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 28 + atoms = 2 + closed shells = 7 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./n2.movecs + output vectors = ./n2.movecs + use symmetry = T + symmetry adapt = T + lock orbitals = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n cc-pvdz 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 7 + au 1 + b1g 1 + b1u 7 + b2g 3 + b2u 3 + b3g 3 + b3u 3 + + + Forming initial guess at 35.6s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + + + Starting SCF solution at 35.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-08 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + #quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./n2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 9140 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -108.9516130772 2.44D-02 1.17D-02 32.9 + 2 -108.9516571010 4.78D-04 1.99D-04 33.0 + 3 -108.9516571142 3.07D-08 1.77D-08 33.0 + 4 -108.9516571142 4.18D-10 2.25D-10 33.0 + movecs_lock 6 5 + movecs_lock 7 6 + movecs_lock 5 7 + movecs_lock 16 15 + movecs_lock 15 16 + movecs_lock 27 26 + movecs_lock 26 27 + + + Final RHF results + ------------------ + + Total SCF energy = -108.951657114242 + One-electron energy = -193.664554833783 + Two-electron energy = 61.384500443357 + Nuclear repulsion energy = 23.328397276184 + + Time for solution = 0.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 ag 15 b2g + 16 b3g 17 b1u + + Final eigenvalues + ----------------- + + 1 + 1 -15.6908 + 2 -15.6877 + 3 -1.4610 + 4 -0.7786 + 5 -0.6024 + 6 -0.6024 + 7 -0.6250 + 8 0.1684 + 9 0.1684 + 10 0.5900 + 11 0.8252 + 12 0.8761 + 13 0.8761 + 14 0.9906 + 15 1.0479 + 16 1.0479 + 17 1.1234 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.568766D+01 Symmetry=b1u + MO Center= 2.5D-24, -3.7D-24, 2.8D-17, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.708314 1 N s 15 -0.708314 2 N s + + Vector 3 Occ=2.000000D+00 E=-1.461037D+00 Symmetry=ag + MO Center= -9.6D-21, -2.2D-20, 9.1D-18, r^2= 4.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.334330 1 N s 16 0.334330 2 N s + 6 0.214534 1 N pz 20 -0.214534 2 N pz + 3 0.197610 1 N s 17 0.197610 2 N s + + Vector 4 Occ=2.000000D+00 E=-7.785683D-01 Symmetry=b1u + MO Center= 3.8D-21, -1.4D-20, 6.2D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.422380 1 N s 17 -0.422380 2 N s + 2 0.329568 1 N s 16 -0.329568 2 N s + 6 -0.213224 1 N pz 20 -0.213224 2 N pz + + Vector 5 Occ=2.000000D+00 E=-6.023547D-01 Symmetry=b3u + MO Center= -1.4D-18, -1.4D-30, -2.6D-17, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.425382 1 N px 18 0.425382 2 N px + 7 0.259978 1 N px 21 0.259978 2 N px + + Vector 6 Occ=2.000000D+00 E=-6.023547D-01 Symmetry=b2u + MO Center= -5.2D-31, -3.8D-18, -3.5D-18, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.425382 1 N py 19 0.425382 2 N py + 8 0.259978 1 N py 22 0.259978 2 N py + + Vector 7 Occ=2.000000D+00 E=-6.250104D-01 Symmetry=ag + MO Center= 4.1D-20, 9.4D-20, 7.8D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.454590 1 N pz 20 -0.454590 2 N pz + 3 -0.327664 1 N s 17 -0.327664 2 N s + 9 0.214921 1 N pz 23 -0.214921 2 N pz + + Vector 8 Occ=0.000000D+00 E= 1.683776D-01 Symmetry=b2g + MO Center= 2.9D-19, -3.1D-33, -7.8D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.665701 1 N px 21 -0.665701 2 N px + 4 0.429404 1 N px 18 -0.429404 2 N px + + Vector 9 Occ=0.000000D+00 E= 1.683776D-01 Symmetry=b3g + MO Center= 8.9D-34, -1.4D-18, -5.7D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.665701 1 N py 22 -0.665701 2 N py + 5 0.429404 1 N py 19 -0.429404 2 N py + + Vector 10 Occ=0.000000D+00 E= 5.900301D-01 Symmetry=b1u + MO Center= 3.2D-20, -7.0D-20, 1.2D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.774508 1 N s 17 -3.774508 2 N s + 9 2.568051 1 N pz 23 2.568051 2 N pz + 2 0.170438 1 N s 16 -0.170438 2 N s + + Vector 11 Occ=0.000000D+00 E= 8.252494D-01 Symmetry=ag + MO Center= 2.1D-18, 4.9D-18, 4.6D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.936403 1 N pz 23 -0.936403 2 N pz + 6 -0.466524 1 N pz 20 0.466524 2 N pz + 2 -0.296769 1 N s 16 -0.296769 2 N s + 1 -0.155385 1 N s 15 -0.155385 2 N s + + Vector 12 Occ=0.000000D+00 E= 8.760692D-01 Symmetry=b3u + MO Center= -1.1D-21, -7.2D-32, 1.1D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.646626 1 N px 18 0.646626 2 N px + 7 -0.620363 1 N px 21 -0.620363 2 N px + + Vector 13 Occ=0.000000D+00 E= 8.760692D-01 Symmetry=b2u + MO Center= -6.5D-32, 2.7D-18, 2.6D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.646626 1 N py 19 0.646626 2 N py + 8 -0.620363 1 N py 22 -0.620363 2 N py + + Vector 14 Occ=0.000000D+00 E= 9.906446D-01 Symmetry=ag + MO Center= -6.7D-19, -3.8D-18, -3.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.040043 1 N s 16 1.040043 2 N s + 3 -0.935369 1 N s 17 -0.935369 2 N s + 1 0.427717 1 N s 15 0.427717 2 N s + 6 -0.264089 1 N pz 20 0.264089 2 N pz + 9 0.180180 1 N pz 23 -0.180180 2 N pz + + Vector 15 Occ=0.000000D+00 E= 1.047930D+00 Symmetry=b2g + MO Center= 5.3D-21, 2.7D-43, -2.6D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.148592 1 N px 21 -1.148592 2 N px + 4 -0.731585 1 N px 18 0.731585 2 N px + + Vector 16 Occ=0.000000D+00 E= 1.047930D+00 Symmetry=b3g + MO Center= -7.5D-43, -1.2D-20, 1.8D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.148592 1 N py 22 -1.148592 2 N py + 5 -0.731585 1 N py 19 0.731585 2 N py + + Vector 17 Occ=0.000000D+00 E= 1.123389D+00 Symmetry=b1u + MO Center= 4.5D-18, -2.7D-17, 1.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.760601 1 N pz 20 0.760601 2 N pz + 3 0.443940 1 N s 17 -0.443940 2 N s + 9 -0.295450 1 N pz 23 -0.295450 2 N pz + 12 -0.226706 1 N d 0 26 0.226706 2 N d 0 + 2 -0.200359 1 N s 16 0.200359 2 N s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 30.889837167772 0.000000000000 0.000000000000 + 0.000000000000 30.889837167772 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 + 2 N 7 7.00 2.00 0.86 0.89 2.11 1.07 0.06 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 14.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -7.575129 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -7.575129 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -8.676826 0.000000 15.441532 + + + Parallel integral file used 2 records with 0 large values + + + + Four-Index Transformation + ------------------------- + Number of basis functions: 28 + Number of shells: 12 + Number of occupied orbitals: 7 + Number of occ. correlated orbitals: 5 + Block length: 16 + Superscript MO index range: 3 - 7 + Subscript MO index range: 3 - 28 + MO coefficients read from: ./n2.movecs + Number of operator matrices in core: 30 + Half-transformed integrals produced + + Pass: 1 Index range: 3 - 7 Time: 0.13 + ------------------------------------------ + MP2 Energy (coupled cluster initial guess) + ------------------------------------------ + Reference energy: -108.951657114241712 + MP2 Corr. energy: -0.310502120018658 + Total MP2 energy: -109.262159234260366 + + + **************************************************************************** + the segmented parallel ccsd program: 2 nodes + **************************************************************************** + + + + + level of theory ccsd(t) + number of core 2 + number of occupied 5 + number of virtual 21 + number of deleted 0 + total functions 28 + number of shells 12 + basis label 566 + + + + ***** ccsd parameters ***** + iprt = 0 + convi = 0.100E-07 + maxit = 20 + mxvec = 5 + memory 26211692 + Restarting from old vector in ./n2.t2 + + +------------------------------------------------------------------------- + iter correlation delta rms T2 Non-T2 Main + energy energy error ampl ampl Block + time time time +------------------------------------------------------------------------- + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.3123887717 -3.124D-01 9.443D-03 0.20 0.00 0.16 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.3124865276 -9.776D-05 3.942D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.3123976798 8.885D-05 3.311D-04 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.3123916879 5.992D-06 6.349D-05 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.3123819791 9.709D-06 8.473D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.3123809180 1.061D-06 1.522D-06 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.3123806425 2.755D-07 6.649D-07 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.3123805826 5.983D-08 8.135D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.3123805630 1.966D-08 8.402D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.3123805620 9.865D-10 1.156D-08 0.06 0.00 0.02 + g_st2 size: 1 MB + mem. avail 199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 11 -0.3123805620 4.194D-11 2.350D-09 0.06 0.00 0.02 + *************converged************* +------------------------------------------------------------------------- + + ----------- + CCSD Energy + ----------- + Reference energy: -108.951657114241712 + CCSD corr. energy: -0.312380561956693 + Total CCSD energy: -109.264037676198399 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.067157146365418 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.245223415591275 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -0.387321313193842 + Total SCS-CCSD energy: -109.338978427435563 + memory 26211692 + + +*********triples calculation********* + +nkpass= 1; nvpass= 1; memdrv= 15897; memtrn= 386878; memavail= 26211564 + memory available/node 26211564 + total number of virtual orbitals 21 + number of virtuals per integral pass 21 + number of integral evaluations 1 + number of occupied per triples pass 5 + number of triples passes 1 + + commencing integral evaluation 1 at 36.97 + symmetry use T + commencing triples evaluation - blocking 1 + Time for integral evaluation pass 1 0.19 + Time for triples evaluation pass 1 0.09 + + pseudo-e(mp4) -0.13030240341273E-01 + pseudo-e(mp5) 0.73093559421544E-03 + e(t) -0.12299304747057E-01 + + -------------- + CCSD(T) Energy + -------------- + Reference energy: -108.951657114241712 + + CCSD corr. energy: -0.312380561956693 + T(CCSD) corr. energy: -0.013030240341273 + Total CCSD+T(CCSD) energy: -109.277067916539679 + + CCSD corr. energy: -0.312380561956693 + (T) corr. energy: -0.012299304747057 + Total CCSD(T) energy: -109.276336980945459 + + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o + aoccsd 1 0.01 0.01 0.01 0.01 0.00 + iterdrv 1 0.03 0.03 0.03 0.03 0.00 + pampt 11 0.06 0.06 0.06 0.06 0.00 + t2pm 11 0.10 0.10 0.10 0.10 0.00 + sxy 11 0.02 0.02 0.02 0.02 0.00 + ints 3042 0.13 0.13 0.14 0.14 0.00 + f_write 78 0.00 0.00 0.00 0.00 0.00 + t2eri 429 0.08 0.08 0.08 0.08 0.00 + idx2 429 0.11 0.11 0.11 0.12 0.00 + idx34 11 0.01 0.01 0.01 0.01 0.00 + ht2pm 11 0.06 0.06 0.06 0.06 0.00 + itm 11 0.21 0.21 0.21 0.21 0.00 + pdiis 11 0.01 0.01 0.01 0.01 0.00 + r_read 390 0.00 0.00 0.00 0.00 0.00 + triples 1 0.20 0.20 0.20 0.20 0.00 + trpdrv 1 0.04 0.04 0.04 0.04 0.00 + dovvv 1560 0.02 0.02 0.02 0.02 0.00 + doooo 1560 0.01 0.01 0.01 0.01 0.00 + tengy 1300 0.01 0.01 0.01 0.01 0.00 + Total 1.12 1.12 1.12 1.12 0.00 + step -1 energy -109.27633698 + gradient -0.000020 CCSD ENERGY GRADIENTS @@ -12819,16 +13941,16 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema x y z x y z 1 n 0.000000 0.000000 -1.057293 0.000000 0.000000 0.000014 2 n 0.000000 0.000000 1.057293 0.000000 0.000000 -0.000014 - - + + Deleting state for ccsd(t) with suffix numg ./n2.movecs - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -109.27648209 -5.5D-08 0.00001 0.00001 0.00012 0.00021 29.0 +@ 2 -109.27648209 -5.5D-08 0.00001 0.00001 0.00012 0.00021 37.3 ok ok ok ok @@ -12837,11 +13959,11 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.11899 -0.00001 - + ---------------------- Optimization converged @@ -12850,7 +13972,7 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -109.27648209 -5.5D-08 0.00001 0.00001 0.00012 0.00021 29.0 +@ 2 -109.27648209 -5.5D-08 0.00001 0.00001 0.00012 0.00021 37.3 ok ok ok ok @@ -12859,64 +13981,64 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.11899 -0.00001 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 n 7.0000 0.00000000 0.00000000 -0.55949553 2 n 7.0000 0.00000000 0.00000000 0.55949553 - + Atomic Mass ----------- - + n 14.003070 + - - Effective nuclear repulsion energy (a.u.) 23.1723792547 + Effective nuclear repulsion energy (a.u.) 23.1723793681 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D2h Group number 26 Group order 8 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + 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 1.11899 0.00620 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -12930,13 +14052,13 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema - Task times cpu: 7.9s wall: 9.9s - - + Task times cpu: 14.5s wall: 15.5s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -12947,12 +14069,12 @@ nkpass= 1; nvpass= 1; memdrv= 14217; memtrn= 367913; mema ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.07e+04 1.07e+04 3.46e+05 1.00e+05 1.27e+05 0 0 0 -number of processes/call 1.19e+00 1.57e+00 1.40e+00 0.00e+00 0.00e+00 -bytes total: 6.28e+08 1.34e+08 1.99e+08 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 3.42e+08 4.30e+07 8.38e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 341344 bytes - +calls: 1.12e+04 1.12e+04 3.66e+05 3.22e+05 3.89e+05 0 0 6578 +number of processes/call 1.07e+00 1.09e+00 1.07e+00 0.00e+00 0.00e+00 +bytes total: 8.40e+08 3.21e+08 4.49e+08 0.00e+00 0.00e+00 5.26e+04 +bytes remote: 1.56e+08 6.68e+07 1.22e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1135792 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -12963,16 +14085,16 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 26 36 current total bytes 0 0 - maximum total bytes 1062440 1677701840 - maximum total K-bytes 1063 1677702 - maximum total M-bytes 2 1678 - - + maximum total bytes 1063232 209701256 + maximum total K-bytes 1064 209702 + maximum total M-bytes 2 210 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -12980,21 +14102,24 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + AUTHORS & CONTRIBUTORS ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, - R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma, + M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 20.6s wall: 29.0s + Total times cpu: 34.4s wall: 37.3s