From 3d340a5e891a877edd01854dcf956184fca72bfa Mon Sep 17 00:00:00 2001 From: Jeff Hammond Date: Mon, 21 Sep 2015 13:44:07 +0000 Subject: [PATCH] add medium sized semidir CCSD(T) test with OpenMP included --- QA/tests/benzene_ccsd/benzene_ccsd.nw | 44 + QA/tests/benzene_ccsd/benzene_ccsd.out | 1545 ++++++++++++++++++++++++ 2 files changed, 1589 insertions(+) create mode 100644 QA/tests/benzene_ccsd/benzene_ccsd.nw create mode 100644 QA/tests/benzene_ccsd/benzene_ccsd.out diff --git a/QA/tests/benzene_ccsd/benzene_ccsd.nw b/QA/tests/benzene_ccsd/benzene_ccsd.nw new file mode 100644 index 0000000000..82c97186fa --- /dev/null +++ b/QA/tests/benzene_ccsd/benzene_ccsd.nw @@ -0,0 +1,44 @@ +echo + +start benzene_ccsd + +memory stack 1000 mb heap 200 mb global 1000 mb noverify + +geometry units angstrom + symmetry d2h + C 0.000 1.390 0.000 + H 0.000 2.470 0.000 + C 1.204 0.695 0.000 + H 2.139 1.235 0.000 + C 0.000 -1.390 0.000 + H 0.000 -2.470 0.000 + C -1.204 -0.695 0.000 + H -2.139 -1.235 0.000 + C 1.204 -0.695 0.000 + H 2.139 -1.235 0.000 + C -1.204 0.695 0.000 + H -2.139 1.235 0.000 +end + +basis spherical + * library cc-pvdz +end + +scf + singlet + rhf + thresh 1e-8 +end + +ccsd + freeze core atomic + thresh 1e-8 +end + +set ccsd:use_trpdrv_omp F + +task ccsd(t) energy + +set ccsd:use_trpdrv_omp T + +task ccsd(t) energy diff --git a/QA/tests/benzene_ccsd/benzene_ccsd.out b/QA/tests/benzene_ccsd/benzene_ccsd.out new file mode 100644 index 0000000000..8ba5b4c160 --- /dev/null +++ b/QA/tests/benzene_ccsd/benzene_ccsd.out @@ -0,0 +1,1545 @@ + argument 1 = benzene_ccsd.nw + + + +============================== echo of input deck ============================== +echo + +start benzene_ccsd + +memory stack 1000 mb heap 200 mb global 1000 mb noverify + +geometry units angstrom + symmetry d2h + C 0.000 1.390 0.000 + H 0.000 2.470 0.000 + C 1.204 0.695 0.000 + H 2.139 1.235 0.000 + C 0.000 -1.390 0.000 + H 0.000 -2.470 0.000 + C -1.204 -0.695 0.000 + H -2.139 -1.235 0.000 + C 1.204 -0.695 0.000 + H 2.139 -1.235 0.000 + C -1.204 0.695 0.000 + H -2.139 1.235 0.000 +end + +basis spherical + * library cc-pvdz +end + +scf + singlet + rhf + thresh 1e-8 +end + +ccsd + freeze core atomic + thresh 1e-8 +end + +set ccsd:use_trpdrv_omp F + +task ccsd(t) energy + +set ccsd:use_trpdrv_omp T + +task ccsd(t) energy +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.5 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2013 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = mjlinkme-mobl3.amr.corp.intel.com + program = /Users/jrhammon/Work/NWCHEM/svn/bin/MACX64/nwchem + date = Mon Sep 21 06:32:13 2015 + + compiled = Mon_Sep_21_04:23:16_2015 + source = /Users/jrhammon/Work/NWCHEM/svn + nwchem branch = Development + nwchem revision = 27524 + ga revision = 10568 + input = benzene_ccsd.nw + prefix = benzene_ccsd. + data base = ./benzene_ccsd.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 131072001 doubles = 1000.0 Mbytes + global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack) + total = 288358397 doubles = 2200.0 Mbytes + verify = no + 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 C 6.0000 0.00000000 1.39000000 0.00000000 + 2 H 1.0000 0.00000000 2.47000000 0.00000000 + 3 C 6.0000 1.20400000 0.69500000 0.00000000 + 4 H 1.0000 2.13900000 1.23500000 0.00000000 + 5 C 6.0000 0.00000000 -1.39000000 0.00000000 + 6 H 1.0000 0.00000000 -2.47000000 0.00000000 + 7 C 6.0000 -1.20400000 -0.69500000 0.00000000 + 8 H 1.0000 -2.13900000 -1.23500000 0.00000000 + 9 C 6.0000 1.20400000 -0.69500000 0.00000000 + 10 H 1.0000 2.13900000 -1.23500000 0.00000000 + 11 C 6.0000 -1.20400000 0.69500000 0.00000000 + 12 H 1.0000 -2.13900000 1.23500000 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 204.1957877989 + + 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 4 + + Symmetry unique atoms + + 1 2 3 4 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.08000 + 2 Stretch 1 3 1.39019 + 3 Stretch 1 11 1.39019 + 4 Stretch 3 4 1.07973 + 5 Stretch 3 9 1.39000 + 6 Stretch 5 6 1.08000 + 7 Stretch 5 7 1.39019 + 8 Stretch 5 9 1.39019 + 9 Stretch 7 8 1.07973 + 10 Stretch 7 11 1.39000 + 11 Stretch 9 10 1.07973 + 12 Stretch 11 12 1.07973 + 13 Bend 1 3 4 119.99647 + 14 Bend 1 3 9 119.99537 + 15 Bend 1 11 7 119.99537 + 16 Bend 1 11 12 119.99647 + 17 Bend 2 1 3 119.99537 + 18 Bend 2 1 11 119.99537 + 19 Bend 3 1 11 120.00926 + 20 Bend 3 9 5 119.99537 + 21 Bend 3 9 10 120.00816 + 22 Bend 4 3 9 120.00816 + 23 Bend 5 7 8 119.99647 + 24 Bend 5 7 11 119.99537 + 25 Bend 5 9 10 119.99647 + 26 Bend 6 5 7 119.99537 + 27 Bend 6 5 9 119.99537 + 28 Bend 7 5 9 120.00926 + 29 Bend 7 11 12 120.00816 + 30 Bend 8 7 11 120.00816 + 31 Torsion 1 3 9 5 0.00000 + 32 Torsion 1 3 9 10 180.00000 + 33 Torsion 1 11 7 5 0.00000 + 34 Torsion 1 11 7 8 180.00000 + 35 Torsion 2 1 3 4 0.00000 + 36 Torsion 2 1 3 9 180.00000 + 37 Torsion 2 1 11 7 180.00000 + 38 Torsion 2 1 11 12 0.00000 + 39 Torsion 3 1 11 7 0.00000 + 40 Torsion 3 1 11 12 180.00000 + 41 Torsion 3 9 5 6 180.00000 + 42 Torsion 3 9 5 7 0.00000 + 43 Torsion 4 3 1 11 180.00000 + 44 Torsion 4 3 9 5 180.00000 + 45 Torsion 4 3 9 10 0.00000 + 46 Torsion 5 7 11 12 180.00000 + 47 Torsion 6 5 7 8 0.00000 + 48 Torsion 6 5 7 11 180.00000 + 49 Torsion 6 5 9 10 0.00000 + 50 Torsion 7 5 9 10 180.00000 + 51 Torsion 8 7 5 9 180.00000 + 52 Torsion 8 7 11 12 0.00000 + 53 Torsion 9 3 1 11 0.00000 + 54 Torsion 9 5 7 11 0.00000 + + + XYZ format geometry + ------------------- + 12 + geometry + C 0.00000000 1.39000000 0.00000000 + H 0.00000000 2.47000000 0.00000000 + C 1.20400000 0.69500000 0.00000000 + H 2.13900000 1.23500000 0.00000000 + C 0.00000000 -1.39000000 0.00000000 + H 0.00000000 -2.47000000 0.00000000 + C -1.20400000 -0.69500000 0.00000000 + H -2.13900000 -1.23500000 0.00000000 + C 1.20400000 -0.69500000 0.00000000 + H 2.13900000 -1.23500000 0.00000000 + C -1.20400000 0.69500000 0.00000000 + H -2.13900000 1.23500000 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.04090 | 1.08000 + 3 C | 1 C | 2.62709 | 1.39019 + 4 H | 3 C | 2.04040 | 1.07973 + 6 H | 5 C | 2.04090 | 1.08000 + 7 C | 5 C | 2.62709 | 1.39019 + 8 H | 7 C | 2.04040 | 1.07973 + 9 C | 3 C | 2.62672 | 1.39000 + 9 C | 5 C | 2.62709 | 1.39019 + 10 H | 9 C | 2.04040 | 1.07973 + 11 C | 1 C | 2.62709 | 1.39019 + 11 C | 7 C | 2.62672 | 1.39000 + 12 H | 11 C | 2.04040 | 1.07973 + ------------------------------------------------------------------------------ + number of included internuclear distances: 12 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 C | 120.00 + 2 H | 1 C | 11 C | 120.00 + 3 C | 1 C | 11 C | 120.01 + 1 C | 3 C | 4 H | 120.00 + 1 C | 3 C | 9 C | 120.00 + 4 H | 3 C | 9 C | 120.01 + 6 H | 5 C | 7 C | 120.00 + 6 H | 5 C | 9 C | 120.00 + 7 C | 5 C | 9 C | 120.01 + 5 C | 7 C | 8 H | 120.00 + 5 C | 7 C | 11 C | 120.00 + 8 H | 7 C | 11 C | 120.01 + 3 C | 9 C | 5 C | 120.00 + 3 C | 9 C | 10 H | 120.01 + 5 C | 9 C | 10 H | 120.00 + 1 C | 11 C | 7 C | 120.00 + 1 C | 11 C | 12 H | 120.00 + 7 C | 11 C | 12 H | 120.01 + ------------------------------------------------------------------------------ + number of included internuclear angles: 18 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * cc-pvdz on all atoms + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.66500000E+03 0.000692 + 1 S 1.00000000E+03 0.005329 + 1 S 2.28000000E+02 0.027077 + 1 S 6.47100000E+01 0.101718 + 1 S 2.10600000E+01 0.274740 + 1 S 7.49500000E+00 0.448564 + 1 S 2.79700000E+00 0.285074 + 1 S 5.21500000E-01 0.015204 + + 2 S 6.66500000E+03 -0.000146 + 2 S 1.00000000E+03 -0.001154 + 2 S 2.28000000E+02 -0.005725 + 2 S 6.47100000E+01 -0.023312 + 2 S 2.10600000E+01 -0.063955 + 2 S 7.49500000E+00 -0.149981 + 2 S 2.79700000E+00 -0.127262 + 2 S 5.21500000E-01 0.544529 + + 3 S 1.59600000E-01 1.000000 + + 4 P 9.43900000E+00 0.038109 + 4 P 2.00200000E+00 0.209480 + 4 P 5.45600000E-01 0.508557 + + 5 P 1.51700000E-01 1.000000 + + 6 D 5.50000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 P 7.27000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C cc-pvdz 6 14 3s2p1d + H cc-pvdz 3 5 2s1p + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 114 + atoms = 12 + closed shells = 21 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./benzene_ccsd.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C cc-pvdz 6 14 3s2p1d + H cc-pvdz 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 24 + au 6 + b1g 18 + b1u 9 + b2g 6 + b2u 24 + b3g 9 + b3u 18 + + + Forming initial guess at 0.2s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -228.99255066 + + Non-variational initial energy + ------------------------------ + + Total energy = -233.352017 + 1-e energy = -710.120459 + 2-e energy = 272.572654 + HOMO = -0.306797 + LUMO = -0.007322 + + + 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 b3u 3 b2u 4 b1g 5 ag + 6 b2u 7 ag 8 b3u 9 b2u 10 b1g + 11 ag 12 ag 13 b2u 14 b3u 15 b3u + 16 b2u 17 b1u 18 b1g 19 ag 20 b2g + 21 b3g 22 b1u 23 au 24 ag 25 b2u + 26 b3u 27 ag 28 b1g 29 b3g 30 b2u + 31 ag + + + Starting SCF solution at 0.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-08 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + Integral file = ./benzene_ccsd.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 110 Max. records in file = 53778 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.951D+05 #integrals = 3.002D+06 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -230.6573301744 8.22D-01 2.70D-01 2.9 + 2 -230.7172816000 2.26D-01 7.58D-02 3.1 + 3 -230.7223065493 6.34D-03 1.89D-03 3.4 + 4 -230.7223110439 6.56D-06 1.38D-06 3.7 + 5 -230.7223110439 4.42D-10 1.07D-10 4.2 + + + Final RHF results + ------------------ + + Total SCF energy = -230.722311043896 + One-electron energy = -714.777005181663 + Two-electron energy = 279.858906338865 + Nuclear repulsion energy = 204.195787798903 + + Time for solution = 3.4s + + + + 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 b2u 3 b3u 4 ag 5 b1g + 6 b2u 7 ag 8 b3u 9 b2u 10 b1g + 11 ag 12 ag 13 b2u 14 b3u 15 b3u + 16 b2u 17 b1u 18 b1g 19 ag 20 b2g + 21 b3g 22 b1u 23 au 24 ag 25 b2u + 26 b3u 27 b1g 28 ag 29 b2u 30 b3g + 31 ag + + Final eigenvalues + ----------------- + + 1 + 1 -11.2371 + 2 -11.2365 + 3 -11.2365 + 4 -11.2353 + 5 -11.2353 + 6 -11.2347 + 7 -1.1510 + 8 -1.0146 + 9 -1.0145 + 10 -0.8228 + 11 -0.8227 + 12 -0.7078 + 13 -0.6413 + 14 -0.6167 + 15 -0.5857 + 16 -0.5855 + 17 -0.5008 + 18 -0.4911 + 19 -0.4911 + 20 -0.3343 + 21 -0.3342 + 22 0.1385 + 23 0.1386 + 24 0.1830 + 25 0.2203 + 26 0.2203 + 27 0.2564 + 28 0.2564 + 29 0.2736 + 30 0.3532 + 31 0.4391 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 7 Occ=2.000000D+00 E=-1.150954D+00 Symmetry=ag + MO Center= -4.4D-18, -1.1D-17, -4.3D-33, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.179802 1 C s 21 0.179835 3 C s + 40 0.179802 5 C s 59 0.179835 7 C s + 78 0.179835 9 C s 97 0.179835 11 C s + + Vector 8 Occ=2.000000D+00 E=-1.014635D+00 Symmetry=b3u + MO Center= -7.9D-18, 4.3D-17, -4.0D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.214164 3 C s 59 -0.214164 7 C s + 78 0.214164 9 C s 97 -0.214164 11 C s + + Vector 9 Occ=2.000000D+00 E=-1.014524D+00 Symmetry=b2u + MO Center= -3.0D-16, -1.1D-16, -5.5D-23, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.247292 1 C s 40 -0.247292 5 C s + + Vector 10 Occ=2.000000D+00 E=-8.227531D-01 Symmetry=b1g + MO Center= 1.4D-17, 6.4D-17, -4.2D-32, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.206730 1 C px 42 -0.206730 5 C px + 21 0.172828 3 C s 59 0.172828 7 C s + 78 -0.172828 9 C s 97 -0.172828 11 C s + + Vector 11 Occ=2.000000D+00 E=-8.227425D-01 Symmetry=ag + MO Center= 4.0D-17, 2.5D-16, -9.6D-28, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.199597 1 C s 40 0.199597 5 C s + 3 0.162645 1 C s 41 0.162645 5 C s + 15 0.156678 2 H s 53 0.156678 6 H s + + Vector 12 Occ=2.000000D+00 E=-7.077962D-01 Symmetry=ag + MO Center= 1.6D-16, -4.9D-18, -2.1D-33, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.189576 1 C py 43 -0.189576 5 C py + 23 0.164170 3 C px 61 -0.164170 7 C px + 80 0.164170 9 C px 99 -0.164170 11 C px + 15 0.150270 2 H s 34 0.150293 4 H s + 53 0.150270 6 H s 72 0.150293 8 H s + + Vector 13 Occ=2.000000D+00 E=-6.412951D-01 Symmetry=b2u + MO Center= 1.1D-16, -3.0D-16, 3.3D-20, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.184878 2 H s 34 -0.185196 4 H s + 53 -0.184878 6 H s 72 0.185196 8 H s + 91 0.185196 10 H s 110 -0.185196 12 H s + 3 0.153204 1 C s 22 -0.153076 3 C s + 41 -0.153204 5 C s 60 0.153076 7 C s + + Vector 14 Occ=2.000000D+00 E=-6.167246D-01 Symmetry=b3u + MO Center= -7.5D-17, 1.0D-16, 7.3D-34, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.276885 1 C px 42 0.276885 5 C px + 24 0.239881 3 C py 62 0.239881 7 C py + 81 -0.239881 9 C py 100 -0.239881 11 C py + + Vector 15 Occ=2.000000D+00 E=-5.856756D-01 Symmetry=b3u + MO Center= -1.8D-16, -1.4D-17, 2.8D-32, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.196380 3 C px 61 0.196380 7 C px + 80 0.196380 9 C px 99 0.196380 11 C px + 34 0.193923 4 H s 72 -0.193923 8 H s + 91 0.193923 10 H s 110 -0.193923 12 H s + 24 0.163855 3 C py 62 0.163855 7 C py + + Vector 16 Occ=2.000000D+00 E=-5.855340D-01 Symmetry=b2u + MO Center= -1.2D-15, -7.3D-17, 2.9D-20, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.291084 1 C py 43 0.291084 5 C py + 15 0.224071 2 H s 53 -0.224071 6 H s + 23 0.163829 3 C px 61 0.163829 7 C px + 80 -0.163829 9 C px 99 -0.163829 11 C px + + Vector 17 Occ=2.000000D+00 E=-5.007524D-01 Symmetry=b1u + MO Center= 6.2D-17, -2.0D-16, -3.5D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.215502 1 C pz 25 0.215528 3 C pz + 44 0.215502 5 C pz 63 0.215528 7 C pz + 82 0.215528 9 C pz 101 0.215528 11 C pz + + Vector 18 Occ=2.000000D+00 E=-4.911475D-01 Symmetry=b1g + MO Center= 2.0D-15, 4.5D-16, -1.5D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.256462 1 C px 42 -0.256462 5 C px + 23 -0.229564 3 C px 61 0.229564 7 C px + 80 0.229564 9 C px 99 -0.229564 11 C px + 34 -0.190204 4 H s 72 -0.190204 8 H s + 91 0.190204 10 H s 110 0.190204 12 H s + + Vector 19 Occ=2.000000D+00 E=-4.911389D-01 Symmetry=ag + MO Center= -2.1D-16, -1.4D-16, 2.6D-18, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.247451 3 C py 62 -0.247451 7 C py + 81 -0.247451 9 C py 100 0.247451 11 C py + 5 -0.220628 1 C py 15 -0.219678 2 H s + 43 0.220628 5 C py 53 -0.219678 6 H s + + Vector 20 Occ=2.000000D+00 E=-3.342920D-01 Symmetry=b2g + MO Center= -1.3D-16, 6.6D-18, 6.4D-18, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.277910 3 C pz 63 -0.277910 7 C pz + 82 0.277910 9 C pz 101 -0.277910 11 C pz + 28 0.223684 3 C pz 66 -0.223684 7 C pz + 85 0.223684 9 C pz 104 -0.223684 11 C pz + + Vector 21 Occ=2.000000D+00 E=-3.342116D-01 Symmetry=b3g + MO Center= -1.6D-15, 6.2D-16, -2.3D-20, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.320909 1 C pz 44 -0.320909 5 C pz + 9 0.258343 1 C pz 47 -0.258343 5 C pz + 25 0.160436 3 C pz 63 -0.160436 7 C pz + 82 -0.160436 9 C pz 101 0.160436 11 C pz + + Vector 22 Occ=0.000000D+00 E= 1.385187D-01 Symmetry=b1u + MO Center= -1.2D-15, 1.0D-15, -2.5D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.585137 1 C pz 47 0.585137 5 C pz + 6 0.312914 1 C pz 44 0.312914 5 C pz + 28 -0.292548 3 C pz 66 -0.292548 7 C pz + 85 -0.292548 9 C pz 104 -0.292548 11 C pz + 25 -0.156465 3 C pz 63 -0.156465 7 C pz + + Vector 23 Occ=0.000000D+00 E= 1.385568D-01 Symmetry=au + MO Center= 1.4D-16, 1.1D-15, 1.6D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.506816 3 C pz 66 0.506816 7 C pz + 85 -0.506816 9 C pz 104 -0.506816 11 C pz + 25 0.270976 3 C pz 63 0.270976 7 C pz + 82 -0.270976 9 C pz 101 -0.270976 11 C pz + + Vector 24 Occ=0.000000D+00 E= 1.830112D-01 Symmetry=ag + MO Center= -2.4D-16, -4.3D-16, -1.2D-19, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.762351 2 H s 35 0.762354 4 H s + 54 0.762351 6 H s 73 0.762354 8 H s + 92 0.762354 10 H s 111 0.762354 12 H s + 3 -0.583736 1 C s 22 -0.583625 3 C s + 41 -0.583736 5 C s 60 -0.583625 7 C s + + Vector 25 Occ=0.000000D+00 E= 2.203074D-01 Symmetry=b2u + MO Center= 1.2D-16, -1.4D-15, 3.7D-21, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.330837 2 H s 54 -1.330837 6 H s + 3 -1.036570 1 C s 41 1.036570 5 C s + 8 -0.675625 1 C py 46 -0.675625 5 C py + 35 0.665812 4 H s 73 -0.665812 8 H s + 92 -0.665812 10 H s 111 0.665812 12 H s + + Vector 26 Occ=0.000000D+00 E= 2.203086D-01 Symmetry=b3u + MO Center= -1.3D-15, 9.2D-17, 4.5D-29, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.152970 4 H s 73 -1.152970 8 H s + 92 1.152970 10 H s 111 -1.152970 12 H s + 22 -0.897759 3 C s 60 0.897759 7 C s + 79 -0.897759 9 C s 98 0.897759 11 C s + 26 -0.458397 3 C px 64 -0.458397 7 C px + + Vector 27 Occ=0.000000D+00 E= 2.563774D-01 Symmetry=b1g + MO Center= -1.2D-15, -9.9D-16, 3.3D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.370584 4 H s 73 1.370584 8 H s + 92 -1.370584 10 H s 111 -1.370584 12 H s + 22 -0.858603 3 C s 60 -0.858603 7 C s + 79 0.858603 9 C s 98 0.858603 11 C s + 26 -0.785193 3 C px 64 0.785193 7 C px + + Vector 28 Occ=0.000000D+00 E= 2.563803D-01 Symmetry=ag + MO Center= 6.7D-16, -1.2D-15, 1.8D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.581911 2 H s 54 1.581911 6 H s + 3 -0.991468 1 C s 41 -0.991468 5 C s + 8 -0.973058 1 C py 46 0.973058 5 C py + 35 -0.791431 4 H s 73 -0.791431 8 H s + 92 -0.791431 10 H s 111 -0.791431 12 H s + + Vector 29 Occ=0.000000D+00 E= 2.736049D-01 Symmetry=b2u + MO Center= 1.3D-15, -5.3D-15, -3.1D-21, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.814376 1 C py 46 1.814376 5 C py + 26 -1.571486 3 C px 64 -1.571486 7 C px + 83 1.571486 9 C px 102 1.571486 11 C px + 16 -1.536103 2 H s 35 1.536639 4 H s + 54 1.536103 6 H s 73 -1.536639 8 H s + + Vector 30 Occ=0.000000D+00 E= 3.532437D-01 Symmetry=b3g + MO Center= 1.0D-15, -2.6D-15, -1.1D-19, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.752053 1 C pz 28 -0.752158 3 C pz + 47 -0.752053 5 C pz 66 0.752158 7 C pz + 85 0.752158 9 C pz 104 -0.752158 11 C pz + 6 0.234079 1 C pz 25 -0.234070 3 C pz + 44 -0.234079 5 C pz 63 0.234070 7 C pz + + Vector 31 Occ=0.000000D+00 E= 4.390883D-01 Symmetry=ag + MO Center= -1.6D-15, 1.1D-15, -1.7D-18, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.836067 1 C s 41 2.836067 5 C s + 8 -1.781878 1 C py 46 1.781878 5 C py + 22 -1.417662 3 C s 60 -1.417662 7 C s + 79 -1.417662 9 C s 98 -1.417662 11 C s + 26 1.267631 3 C px 64 -1.267631 7 C px + + Vector 32 Occ=0.000000D+00 E= 4.391555D-01 Symmetry=b1g + MO Center= -4.1D-16, 5.4D-16, 4.8D-18, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.457565 3 C s 60 2.457565 7 C s + 79 -2.457565 9 C s 98 -2.457565 11 C s + 27 -1.268713 3 C py 65 1.268713 7 C py + 84 -1.268713 9 C py 103 1.268713 11 C py + 7 -1.145142 1 C px 45 1.145142 5 C px + + Vector 33 Occ=0.000000D+00 E= 4.718796D-01 Symmetry=b3u + MO Center= -1.2D-15, 3.1D-16, 7.5D-30, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.338110 1 C px 45 2.338110 5 C px + 22 -1.910486 3 C s 60 1.910486 7 C s + 79 -1.910486 9 C s 98 1.910486 11 C s + 27 -0.889769 3 C py 65 -0.889769 7 C py + 84 0.889769 9 C py 103 0.889769 11 C py + + Vector 34 Occ=0.000000D+00 E= 4.719277D-01 Symmetry=b2u + MO Center= -1.6D-15, 9.2D-16, -5.5D-22, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.206426 1 C s 41 -2.206426 5 C s + 27 -1.824777 3 C py 65 -1.824777 7 C py + 84 -1.824777 9 C py 103 -1.824777 11 C py + 22 1.103709 3 C s 60 -1.103709 7 C s + 79 -1.103709 9 C s 98 1.103709 11 C s + + Vector 35 Occ=0.000000D+00 E= 5.842603D-01 Symmetry=b3u + MO Center= -1.5D-15, 5.4D-15, 2.5D-17, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.480387 1 C px 45 0.480387 5 C px + 27 0.415689 3 C py 65 0.415689 7 C py + 84 -0.415689 9 C py 103 -0.415689 11 C py + 4 -0.290863 1 C px 42 -0.290863 5 C px + 24 -0.252032 3 C py 62 -0.252032 7 C py + + + center of mass + -------------- + x = -0.00000000 y = -0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 314.259082564958 -0.000000000000 0.000000000000 + -0.000000000000 314.346719767838 0.000000000000 + 0.000000000000 0.000000000000 628.605802332796 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.02 2.00 0.66 0.43 2.01 0.83 0.08 + 2 H 1 0.98 0.76 0.18 0.03 + 3 C 6 6.02 2.00 0.66 0.43 2.01 0.83 0.08 + 4 H 1 0.98 0.76 0.18 0.03 + 5 C 6 6.02 2.00 0.66 0.43 2.01 0.83 0.08 + 6 H 1 0.98 0.76 0.18 0.03 + 7 C 6 6.02 2.00 0.66 0.43 2.01 0.83 0.08 + 8 H 1 0.98 0.76 0.18 0.03 + 9 C 6 6.02 2.00 0.66 0.43 2.01 0.83 0.08 + 10 H 1 0.98 0.76 0.18 0.03 + 11 C 6 6.02 2.00 0.66 0.43 2.01 0.83 0.08 + 12 H 1 0.98 0.76 0.18 0.03 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 42.000000 + + 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 -23.621396 0.000000 189.595189 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -23.623393 0.000000 189.553879 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -29.955723 0.000000 0.000000 + + + Parallel integral file used 69 records with 0 large values + + + + Four-Index Transformation + ------------------------- + Number of basis functions: 114 + Number of shells: 54 + Number of occupied orbitals: 21 + Number of occ. correlated orbitals: 15 + Block length: 16 + Superscript MO index range: 7 - 21 + Subscript MO index range: 7 - 114 + MO coefficients read from: ./benzene_ccsd.movecs + Number of operator matrices in core: 240 + Half-transformed integrals produced + + Pass: 1 Index range: 7 - 21 Time: 14.44 + ------------------------------------------ + MP2 Energy (coupled cluster initial guess) + ------------------------------------------ + Reference energy: -230.722311043895729 + MP2 Corr. energy: -0.781781430883647 + Total MP2 energy: -231.504092474779384 + + + **************************************************************************** + the segmented parallel ccsd program: 1 nodes + **************************************************************************** + + + + + level of theory ccsd(t) + number of core 6 + number of occupied 15 + number of virtual 93 + number of deleted 0 + total functions 114 + number of shells 54 + basis label 566 + + + + ***** ccsd parameters ***** + iprt = 0 + convi = 0.100E-07 + maxit = 20 + mxvec = 5 + memory 157267716 + Restarting from old vector in ./benzene_ccsd.t2 + + +------------------------------------------------------------------------- + iter correlation delta rms T2 Non-T2 Main + energy energy error ampl ampl Block + time time time +------------------------------------------------------------------------- + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.8162419736 -8.162D-01 1.444D-01 48.29 0.02 46.88 + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.8180176187 -1.776D-03 1.232D-02 12.20 0.03 10.75 + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 3 -0.8204520467 -2.434D-03 1.707D-02 11.03 0.03 9.60 + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 4 -0.8212956536 -8.436D-04 2.948D-03 13.01 0.05 11.31 + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 5 -0.8212299427 6.571D-05 1.638D-03 11.71 0.03 10.21 + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 6 -0.8212259849 3.958D-06 1.465D-04 11.41 0.02 10.03 + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 7 -0.8212217201 4.265D-06 1.850D-04 11.48 0.02 9.96 + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 8 -0.8212220052 -2.851D-07 2.071D-05 11.37 0.02 9.99 + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 9 -0.8212220024 2.872D-09 2.975D-06 11.03 0.02 9.66 + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 10 -0.8212221023 -9.991D-08 3.993D-07 11.79 0.02 10.30 + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 11 -0.8212221537 -5.143D-08 9.095D-07 11.29 0.02 9.94 + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 12 -0.8212221786 -2.488D-08 2.598D-07 10.89 0.03 9.44 + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 13 -0.8212221871 -8.484D-09 1.006D-07 12.93 0.03 10.88 + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 14 -0.8212221891 -1.981D-09 5.035D-08 12.00 0.02 10.33 + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 15 -0.8212221890 2.099D-11 9.734D-09 12.62 0.04 10.38 + *************converged************* +------------------------------------------------------------------------- + + ----------- + CCSD Energy + ----------- + Reference energy: -230.722311043895729 + CCSD corr. energy: -0.821222189039415 + Total CCSD energy: -231.543533232935147 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.184160759517399 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.637061429522015 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -1.017169673747621 + Total SCS-CCSD energy: -231.739480717643346 + memory 157267716 + + +*********triples calculation********* + +nkpass= 1; nvpass= 1; memdrv= 654627; memtrn= 1014078; memavail= 157266308 + memory available/node 157266308 + total number of virtual orbitals 93 + number of virtuals per integral pass 93 + number of integral evaluations 1 + number of occupied per triples pass 15 + number of triples passes 1 + + commencing integral evaluation 1 at 233.42 + symmetry use T + commencing triples evaluation - blocking 1 + ccsd(t): done 1 out of 93 progress: 1.1% + ccsd(t): done 2 out of 93 progress: 2.2% + ccsd(t): done 3 out of 93 progress: 3.2% + ccsd(t): done 4 out of 93 progress: 4.3% + ccsd(t): done 5 out of 93 progress: 5.4% + ccsd(t): done 6 out of 93 progress: 6.5% + ccsd(t): done 7 out of 93 progress: 7.5% + ccsd(t): done 8 out of 93 progress: 8.6% + ccsd(t): done 9 out of 93 progress: 9.7% + ccsd(t): done 10 out of 93 progress: 10.8% + ccsd(t): done 11 out of 93 progress: 11.8% + ccsd(t): done 12 out of 93 progress: 12.9% + ccsd(t): done 13 out of 93 progress: 14.0% + ccsd(t): done 14 out of 93 progress: 15.1% + ccsd(t): done 15 out of 93 progress: 16.1% + ccsd(t): done 16 out of 93 progress: 17.2% + ccsd(t): done 17 out of 93 progress: 18.3% + ccsd(t): done 18 out of 93 progress: 19.4% + ccsd(t): done 19 out of 93 progress: 20.4% + ccsd(t): done 20 out of 93 progress: 21.5% + ccsd(t): done 21 out of 93 progress: 22.6% + ccsd(t): done 22 out of 93 progress: 23.7% + ccsd(t): done 23 out of 93 progress: 24.7% + ccsd(t): done 24 out of 93 progress: 25.8% + ccsd(t): done 25 out of 93 progress: 26.9% + ccsd(t): done 26 out of 93 progress: 28.0% + ccsd(t): done 27 out of 93 progress: 29.0% + ccsd(t): done 28 out of 93 progress: 30.1% + ccsd(t): done 29 out of 93 progress: 31.2% + ccsd(t): done 30 out of 93 progress: 32.3% + ccsd(t): done 31 out of 93 progress: 33.3% + ccsd(t): done 32 out of 93 progress: 34.4% + ccsd(t): done 33 out of 93 progress: 35.5% + ccsd(t): done 34 out of 93 progress: 36.6% + ccsd(t): done 35 out of 93 progress: 37.6% + ccsd(t): done 36 out of 93 progress: 38.7% + ccsd(t): done 37 out of 93 progress: 39.8% + ccsd(t): done 38 out of 93 progress: 40.9% + ccsd(t): done 39 out of 93 progress: 41.9% + ccsd(t): done 40 out of 93 progress: 43.0% + ccsd(t): done 41 out of 93 progress: 44.1% + ccsd(t): done 42 out of 93 progress: 45.2% + ccsd(t): done 43 out of 93 progress: 46.2% + ccsd(t): done 44 out of 93 progress: 47.3% + ccsd(t): done 45 out of 93 progress: 48.4% + ccsd(t): done 46 out of 93 progress: 49.5% + ccsd(t): done 47 out of 93 progress: 50.5% + ccsd(t): done 48 out of 93 progress: 51.6% + ccsd(t): done 49 out of 93 progress: 52.7% + ccsd(t): done 50 out of 93 progress: 53.8% + ccsd(t): done 51 out of 93 progress: 54.8% + ccsd(t): done 52 out of 93 progress: 55.9% + ccsd(t): done 53 out of 93 progress: 57.0% + ccsd(t): done 54 out of 93 progress: 58.1% + ccsd(t): done 55 out of 93 progress: 59.1% + ccsd(t): done 56 out of 93 progress: 60.2% + ccsd(t): done 57 out of 93 progress: 61.3% + ccsd(t): done 58 out of 93 progress: 62.4% + ccsd(t): done 59 out of 93 progress: 63.4% + ccsd(t): done 60 out of 93 progress: 64.5% + ccsd(t): done 61 out of 93 progress: 65.6% + ccsd(t): done 62 out of 93 progress: 66.7% + ccsd(t): done 63 out of 93 progress: 67.7% + ccsd(t): done 64 out of 93 progress: 68.8% + ccsd(t): done 65 out of 93 progress: 69.9% + ccsd(t): done 66 out of 93 progress: 71.0% + ccsd(t): done 67 out of 93 progress: 72.0% + ccsd(t): done 68 out of 93 progress: 73.1% + ccsd(t): done 69 out of 93 progress: 74.2% + ccsd(t): done 70 out of 93 progress: 75.3% + ccsd(t): done 71 out of 93 progress: 76.3% + ccsd(t): done 72 out of 93 progress: 77.4% + ccsd(t): done 73 out of 93 progress: 78.5% + ccsd(t): done 74 out of 93 progress: 79.6% + ccsd(t): done 75 out of 93 progress: 80.6% + ccsd(t): done 76 out of 93 progress: 81.7% + ccsd(t): done 77 out of 93 progress: 82.8% + ccsd(t): done 78 out of 93 progress: 83.9% + ccsd(t): done 79 out of 93 progress: 84.9% + ccsd(t): done 80 out of 93 progress: 86.0% + ccsd(t): done 81 out of 93 progress: 87.1% + ccsd(t): done 82 out of 93 progress: 88.2% + ccsd(t): done 83 out of 93 progress: 89.2% + ccsd(t): done 84 out of 93 progress: 90.3% + ccsd(t): done 85 out of 93 progress: 91.4% + ccsd(t): done 86 out of 93 progress: 92.5% + ccsd(t): done 87 out of 93 progress: 93.5% + ccsd(t): done 88 out of 93 progress: 94.6% + ccsd(t): done 89 out of 93 progress: 95.7% + ccsd(t): done 90 out of 93 progress: 96.8% + ccsd(t): done 91 out of 93 progress: 97.8% + ccsd(t): done 92 out of 93 progress: 98.9% + ccsd(t): done 93 out of 93 progress: 100.0% + Time for integral evaluation pass 1 15.21 + Time for triples evaluation pass 1 117.92 + + pseudo-e(mp4) -0.36302237858372E-01 + pseudo-e(mp5) 0.68926288260722E-03 + e(t) -0.35612974975765E-01 + + -------------- + CCSD(T) Energy + -------------- + Reference energy: -230.722311043895729 + + CCSD corr. energy: -0.821222189039415 + T(CCSD) corr. energy: -0.036302237858372 + Total CCSD+T(CCSD) energy: -231.579835470793512 + + CCSD corr. energy: -0.821222189039415 + (T) corr. energy: -0.035612974975765 + Total CCSD(T) energy: -231.579146207910924 + + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o + aoccsd 1 0.31 0.31 0.31 0.31 0.00 + iterdrv 1 0.62 0.62 0.62 0.62 0.00 + pampt 15 1.55 1.55 1.55 1.55 0.00 + t2pm 15 1.57 1.57 1.57 1.57 0.00 + sxy 15 1.68 1.68 1.68 1.68 0.00 + ints 2199189 34.74 34.74 34.74 34.74 0.00 + f_write 2970 1.97 1.97 1.97 1.97 0.00 + t2eri 22275 118.32 118.32 118.32 118.32 0.00 + idx2 22275 28.37 28.37 28.37 28.37 0.00 + idx34 15 1.06 1.06 1.06 1.06 0.00 + ht2pm 15 2.28 2.28 2.28 2.28 0.00 + itm 15 17.97 17.97 17.97 17.97 0.00 + pdiis 15 0.36 0.36 0.36 0.36 0.00 + r_read 20790 2.98 2.98 2.98 2.98 0.00 + triples 1 15.44 15.44 15.44 15.44 0.00 + trpdrv 1 11.50 11.50 11.50 11.50 0.00 + dovvv 334800 56.67 56.67 56.67 56.67 0.00 + doooo 334800 14.50 14.50 14.50 14.50 0.00 + tengy 313875 34.78 34.78 34.78 34.78 0.00 + Total 346.67 346.67 346.67 346.67 0.00 + + Task times cpu: 366.5s wall: 366.5s + + + NWChem Input Module + ------------------- + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 114 + atoms = 12 + closed shells = 21 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./benzene_ccsd.movecs + output vectors = ./benzene_ccsd.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C cc-pvdz 6 14 3s2p1d + H cc-pvdz 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 24 + au 6 + b1g 18 + b1u 9 + b2g 6 + b2u 24 + b3g 9 + b3u 18 + + + The SCF is already converged + + Total SCF energy = -230.722311043896 + + + + Four-Index Transformation + ------------------------- + Number of basis functions: 114 + Number of shells: 54 + Number of occupied orbitals: 21 + Number of occ. correlated orbitals: 15 + Block length: 16 + Superscript MO index range: 7 - 21 + Subscript MO index range: 7 - 114 + MO coefficients read from: ./benzene_ccsd.movecs + Number of operator matrices in core: 240 + Half-transformed integrals produced + + Pass: 1 Index range: 7 - 21 Time: 15.49 + ------------------------------------------ + MP2 Energy (coupled cluster initial guess) + ------------------------------------------ + Reference energy: -230.722311043895729 + MP2 Corr. energy: -0.781781430883647 + Total MP2 energy: -231.504092474779384 + + + **************************************************************************** + the segmented parallel ccsd program: 1 nodes + **************************************************************************** + + + + + level of theory ccsd(t) + number of core 6 + number of occupied 15 + number of virtual 93 + number of deleted 0 + total functions 114 + number of shells 54 + basis label 566 + + + + ***** ccsd parameters ***** + iprt = 0 + convi = 0.100E-07 + maxit = 20 + mxvec = 5 + memory 157267716 + Restarting from old vector in ./benzene_ccsd.t2 + + +------------------------------------------------------------------------- + iter correlation delta rms T2 Non-T2 Main + energy energy error ampl ampl Block + time time time +------------------------------------------------------------------------- + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 1 -0.8212221889 -8.212D-01 2.512D-09 48.97 0.01 47.50 + g_st2 size: 11 MB + mem. avail 1199 MB +Memory based method: ST2 is allocated + ST2 array is replicated 0.00s + 2 -0.8212221889 -1.688D-12 1.135D-09 12.00 0.02 10.59 + *************converged************* +------------------------------------------------------------------------- + + ----------- + CCSD Energy + ----------- + Reference energy: -230.722311043895729 + CCSD corr. energy: -0.821222188933045 + Total CCSD energy: -231.543533232828764 + + + -------------------------------- + Spin Component Scaled (SCS) CCSD + -------------------------------- + Same spin contribution: -0.184160759651042 + Same spin scaling factor: 1.130000000000000 + Opposite spin contribution: -0.637061429282003 + Opposite spin scaling fact.: 1.270000000000000 + SCS-CCSD correlation energy: -1.017169673593821 + Total SCS-CCSD energy: -231.739480717489528 + memory 157267716 + + +*********triples calculation********* + +nkpass= 1; nvpass= 1; memdrv= 654627; memtrn= 1014078; memavail= 157266308 + memory available/node 157266308 + total number of virtual orbitals 93 + number of virtuals per integral pass 93 + number of integral evaluations 1 + number of occupied per triples pass 15 + number of triples passes 1 + + commencing integral evaluation 1 at 443.75 + symmetry use T + commencing triples evaluation - OpenMP version 1 + Using 2 OpenMP threads in CCSD(T) + ccsd(t): done 1 out of 93 progress: 1.1% + ccsd(t): done 2 out of 93 progress: 2.2% + ccsd(t): done 3 out of 93 progress: 3.2% + ccsd(t): done 4 out of 93 progress: 4.3% + ccsd(t): done 5 out of 93 progress: 5.4% + ccsd(t): done 6 out of 93 progress: 6.5% + ccsd(t): done 7 out of 93 progress: 7.5% + ccsd(t): done 8 out of 93 progress: 8.6% + ccsd(t): done 9 out of 93 progress: 9.7% + ccsd(t): done 10 out of 93 progress: 10.8% + ccsd(t): done 11 out of 93 progress: 11.8% + ccsd(t): done 12 out of 93 progress: 12.9% + ccsd(t): done 13 out of 93 progress: 14.0% + ccsd(t): done 14 out of 93 progress: 15.1% + ccsd(t): done 15 out of 93 progress: 16.1% + ccsd(t): done 16 out of 93 progress: 17.2% + ccsd(t): done 17 out of 93 progress: 18.3% + ccsd(t): done 18 out of 93 progress: 19.4% + ccsd(t): done 19 out of 93 progress: 20.4% + ccsd(t): done 20 out of 93 progress: 21.5% + ccsd(t): done 21 out of 93 progress: 22.6% + ccsd(t): done 22 out of 93 progress: 23.7% + ccsd(t): done 23 out of 93 progress: 24.7% + ccsd(t): done 24 out of 93 progress: 25.8% + ccsd(t): done 25 out of 93 progress: 26.9% + ccsd(t): done 26 out of 93 progress: 28.0% + ccsd(t): done 27 out of 93 progress: 29.0% + ccsd(t): done 28 out of 93 progress: 30.1% + ccsd(t): done 29 out of 93 progress: 31.2% + ccsd(t): done 30 out of 93 progress: 32.3% + ccsd(t): done 31 out of 93 progress: 33.3% + ccsd(t): done 32 out of 93 progress: 34.4% + ccsd(t): done 33 out of 93 progress: 35.5% + ccsd(t): done 34 out of 93 progress: 36.6% + ccsd(t): done 35 out of 93 progress: 37.6% + ccsd(t): done 36 out of 93 progress: 38.7% + ccsd(t): done 37 out of 93 progress: 39.8% + ccsd(t): done 38 out of 93 progress: 40.9% + ccsd(t): done 39 out of 93 progress: 41.9% + ccsd(t): done 40 out of 93 progress: 43.0% + ccsd(t): done 41 out of 93 progress: 44.1% + ccsd(t): done 42 out of 93 progress: 45.2% + ccsd(t): done 43 out of 93 progress: 46.2% + ccsd(t): done 44 out of 93 progress: 47.3% + ccsd(t): done 45 out of 93 progress: 48.4% + ccsd(t): done 46 out of 93 progress: 49.5% + ccsd(t): done 47 out of 93 progress: 50.5% + ccsd(t): done 48 out of 93 progress: 51.6% + ccsd(t): done 49 out of 93 progress: 52.7% + ccsd(t): done 50 out of 93 progress: 53.8% + ccsd(t): done 51 out of 93 progress: 54.8% + ccsd(t): done 52 out of 93 progress: 55.9% + ccsd(t): done 53 out of 93 progress: 57.0% + ccsd(t): done 54 out of 93 progress: 58.1% + ccsd(t): done 55 out of 93 progress: 59.1% + ccsd(t): done 56 out of 93 progress: 60.2% + ccsd(t): done 57 out of 93 progress: 61.3% + ccsd(t): done 58 out of 93 progress: 62.4% + ccsd(t): done 59 out of 93 progress: 63.4% + ccsd(t): done 60 out of 93 progress: 64.5% + ccsd(t): done 61 out of 93 progress: 65.6% + ccsd(t): done 62 out of 93 progress: 66.7% + ccsd(t): done 63 out of 93 progress: 67.7% + ccsd(t): done 64 out of 93 progress: 68.8% + ccsd(t): done 65 out of 93 progress: 69.9% + ccsd(t): done 66 out of 93 progress: 71.0% + ccsd(t): done 67 out of 93 progress: 72.0% + ccsd(t): done 68 out of 93 progress: 73.1% + ccsd(t): done 69 out of 93 progress: 74.2% + ccsd(t): done 70 out of 93 progress: 75.3% + ccsd(t): done 71 out of 93 progress: 76.3% + ccsd(t): done 72 out of 93 progress: 77.4% + ccsd(t): done 73 out of 93 progress: 78.5% + ccsd(t): done 74 out of 93 progress: 79.6% + ccsd(t): done 75 out of 93 progress: 80.6% + ccsd(t): done 76 out of 93 progress: 81.7% + ccsd(t): done 77 out of 93 progress: 82.8% + ccsd(t): done 78 out of 93 progress: 83.9% + ccsd(t): done 79 out of 93 progress: 84.9% + ccsd(t): done 80 out of 93 progress: 86.0% + ccsd(t): done 81 out of 93 progress: 87.1% + ccsd(t): done 82 out of 93 progress: 88.2% + ccsd(t): done 83 out of 93 progress: 89.2% + ccsd(t): done 84 out of 93 progress: 90.3% + ccsd(t): done 85 out of 93 progress: 91.4% + ccsd(t): done 86 out of 93 progress: 92.5% + ccsd(t): done 87 out of 93 progress: 93.5% + ccsd(t): done 88 out of 93 progress: 94.6% + ccsd(t): done 89 out of 93 progress: 95.7% + ccsd(t): done 90 out of 93 progress: 96.8% + ccsd(t): done 91 out of 93 progress: 97.8% + ccsd(t): done 92 out of 93 progress: 98.9% + ccsd(t): done 93 out of 93 progress: 100.0% + Time for integral evaluation pass 1 14.35 + Time for triples evaluation pass 1 115.83 + + pseudo-e(mp4) -0.36302237848884E-01 + pseudo-e(mp5) 0.68926288279065E-03 + e(t) -0.35612974966093E-01 + + -------------- + CCSD(T) Energy + -------------- + Reference energy: -230.722311043895729 + + CCSD corr. energy: -0.821222188933045 + T(CCSD) corr. energy: -0.036302237848884 + Total CCSD+T(CCSD) energy: -231.579835470677637 + + CCSD corr. energy: -0.821222188933045 + (T) corr. energy: -0.035612974966093 + Total CCSD(T) energy: -231.579146207794849 + + routine calls cpu(0) cpu-min cpu-ave cpu-max i/o + aoccsd 1 0.21 0.21 0.21 0.21 0.00 + iterdrv 1 0.22 0.22 0.22 0.22 0.00 + pampt 2 0.23 0.23 0.23 0.23 0.00 + t2pm 2 0.23 0.23 0.23 0.23 0.00 + sxy 2 0.62 0.62 0.62 0.62 0.00 + ints 2199189 34.99 34.99 34.99 34.99 0.00 + f_write 2970 1.80 1.80 1.80 1.80 0.00 + t2eri 2970 15.62 15.62 15.62 15.62 0.00 + idx2 2970 3.76 3.76 3.76 3.76 0.00 + idx34 2 0.14 0.14 0.14 0.14 0.00 + ht2pm 2 0.29 0.29 0.29 0.29 0.00 + itm 2 2.14 2.14 2.14 2.14 0.00 + pdiis 2 0.03 0.03 0.03 0.03 0.00 + r_read 1485 0.66 0.66 0.66 0.66 0.00 + triples 1 14.54 14.54 14.54 14.54 0.00 + trpdrv 1 2.18 2.18 2.18 2.18 0.00 + doxxx 167400 73.07 73.07 73.07 73.07 0.00 + tengy 167400 40.36 40.36 40.36 40.36 0.00 + Total 191.08 191.08 191.08 191.08 0.00 + + Task times cpu: 207.4s wall: 207.4s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 745 745 8.53e+05 1.47e+06 8.11e+06 0 0 1.58e+05 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 3.09e+10 7.36e+09 2.98e+10 0.00e+00 0.00e+00 1.26e+06 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 414179640 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 18 30 + current total bytes 0 0 + maximum total bytes 57714528 1134116712 + maximum total K-bytes 57715 1134117 + maximum total M-bytes 58 1135 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + 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, + S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, + 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, M. Williamson, 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. 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: 574.0s wall: 574.0s