MPQC: Massively Parallel Quantum Chemistry Version 2.1.0-alpha-gcc3 Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Sat Apr 6 14:20:30 2002 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 2). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 2 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. IntCoorGen: generated 116 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 42 coordinates found 2 variable coordinates found 0 constant coordinates Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 24 24 Maximum orthogonalization residual = 3.1974 Minimum orthogonalization residual = 0.16589 docc = [ 16 12 ] nbasis = 48 CLSCF::init: total charge = 0 Using symmetric orthogonalization. n(SO): 24 24 Maximum orthogonalization residual = 3.1974 Minimum orthogonalization residual = 0.16589 Using guess wavefunction as starting vector SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 597256 bytes integral cache = 31383928 bytes nuclear repulsion energy = 370.7642087535 313056 integrals iter 1 energy = -302.6043980693 delta = 2.33632e-01 348194 integrals iter 2 energy = -303.7280142656 delta = 5.44412e-02 321760 integrals iter 3 energy = -303.7785910722 delta = 1.61252e-02 360260 integrals iter 4 energy = -303.7806018524 delta = 4.35433e-03 366056 integrals iter 5 energy = -303.7806137937 delta = 3.46266e-04 315346 integrals iter 6 energy = -303.7806159155 delta = 3.90340e-05 369862 integrals iter 7 energy = -303.7806141568 delta = 4.48912e-06 HOMO is 12 A" = -0.341422 LUMO is 17 A' = 0.482080 total scf energy = -303.7806141568 docc = [ 16 12 ] nbasis = 48 Molecular formula C8H8 MPQC options: matrixkit = filename = symm1_cubmp284sto3gcs restart_file = symm1_cubmp284sto3gcs.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = yes optimize = no write_pdb = no print_mole = yes print_timings = yes Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 48784 Bytes Total memory used per node: 10629776 Bytes Memory required for one pass: 10629776 Bytes Minimum memory required: 583184 Bytes Batch size: 20 npass rest nbasis nshell nfuncmax 1 0 48 24 4 nocc nvir nfzc nfzv 28 20 8 4 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 597256 bytes integral cache = 31383928 bytes nuclear repulsion energy = 370.7642087535 314144 integrals iter 1 energy = -303.7848973616 delta = 2.42081e-01 362640 integrals iter 2 energy = -303.7804452139 delta = 1.10995e-03 341932 integrals iter 3 energy = -303.7805652012 delta = 4.91780e-04 329938 integrals iter 4 energy = -303.7805956110 delta = 2.13139e-04 366442 integrals iter 5 energy = -303.7806026703 delta = 1.08628e-04 335350 integrals iter 6 energy = -303.7806063856 delta = 5.16667e-05 352214 integrals iter 7 energy = -303.7806144430 delta = 2.47727e-04 371072 integrals iter 8 energy = -303.7806141568 delta = 6.03029e-07 338978 integrals iter 9 energy = -303.7806141557 delta = 3.00880e-07 371578 integrals iter 10 energy = -303.7806141568 delta = 4.42973e-08 HOMO is 12 A" = -0.341422 LUMO is 17 A' = 0.482080 total scf energy = -303.7806141568 NOTE: There are degenerate orbitals within an irrep. This will make some diagnostics, such as the largest amplitude, nonunique. NOTE: There are degenerate orbitals within an irrep. This will make some diagnostics, such as the largest amplitude, nonunique. WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.134653 au Memory used for integral intermediates: 1246184 Bytes Memory used for integral storage: 10110804 Bytes Size of global distributed array: 10321920 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 0.7% complete working on shell pair ( 7 2), 10.7% complete working on shell pair ( 10 5), 20.7% complete working on shell pair ( 12 12), 30.7% complete working on shell pair ( 15 0), 40.7% complete working on shell pair ( 16 14), 50.7% complete working on shell pair ( 18 9), 60.7% complete working on shell pair ( 20 0), 70.7% complete working on shell pair ( 21 9), 80.7% complete working on shell pair ( 22 17), 90.7% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Begin third and fourth q.b.t. working on shell pair ( 0 0), 0.7% complete working on shell pair ( 7 2), 10.7% complete working on shell pair ( 10 5), 20.7% complete working on shell pair ( 12 12), 30.7% complete working on shell pair ( 15 0), 40.7% complete working on shell pair ( 16 14), 50.7% complete working on shell pair ( 18 9), 60.7% complete working on shell pair ( 20 0), 70.7% complete working on shell pair ( 21 9), 80.7% complete working on shell pair ( 22 17), 90.7% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.02938020 14 A' 14 A' -> 14 A" 14 A" (+-+-) 2 -0.02938020 15 A' 15 A' -> 15 A" 15 A" (+-+-) 3 -0.02148252 12 A' 12 A' -> 13 A" 13 A" (+-+-) 4 -0.01870548 10 A" 10 A" -> 20 A" 20 A" (+-+-) 5 -0.01813646 10 A" 10 A" -> 20 A' 20 A' (+-+-) 6 0.01776838 10 A" 13 A' -> 20 A" 20 A' (+-+-) 7 -0.01767432 13 A' 13 A' -> 17 A' 17 A' (+-+-) 8 -0.01745672 13 A' 13 A' -> 20 A' 20 A' (+-+-) 9 -0.01730949 10 A' 10 A' -> 21 A' 21 A' (+-+-) 10 -0.01730949 11 A' 11 A' -> 22 A' 22 A' (+-+-) RHF energy [au]: -303.780614156842 MP2 correlation energy [au]: -0.288087024550 MP2 energy [au]: -304.068701181393 D1(MP2) = 0.00662558 S2 matrix 1-norm = 0.00800053 S2 matrix inf-norm = 0.01131625 S2 diagnostic = 0.00196912 Largest S2 values (unique determinants): 1 0.00530442 9 A" -> 13 A" 2 -0.00411092 10 A' -> 18 A' 3 0.00411092 11 A' -> 17 A' 4 0.00383754 9 A" -> 16 A" 5 -0.00383751 10 A' -> 21 A' 6 0.00383751 11 A' -> 22 A' 7 0.00335219 10 A' -> 17 A' 8 0.00335219 11 A' -> 18 A' 9 -0.00227846 8 A' -> 23 A' 10 -0.00226216 7 A" -> 18 A" D2(MP1) = 0.10126052 CPHF: iter = 1 rms(P) = 0.0078864202 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0003893900 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000206780 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000009317 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000646 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000000026 eps = 0.0000000100 Total MP2 gradient [au]: 1 H -0.0002215422 -0.0002215422 -0.0002215422 2 H 0.0002215422 0.0002215422 -0.0002215422 3 H -0.0002215422 0.0002215422 0.0002215422 4 H 0.0002215422 -0.0002215422 0.0002215422 5 H 0.0002215422 0.0002215422 0.0002215422 6 H -0.0002215422 -0.0002215422 0.0002215422 7 H 0.0002215422 -0.0002215422 -0.0002215422 8 H -0.0002215422 0.0002215422 -0.0002215422 9 C -0.0257514301 -0.0257514301 -0.0257514301 10 C 0.0257514301 0.0257514301 -0.0257514301 11 C -0.0257514301 0.0257514301 0.0257514301 12 C 0.0257514301 -0.0257514301 0.0257514301 13 C 0.0257514301 0.0257514301 0.0257514301 14 C -0.0257514301 -0.0257514301 0.0257514301 15 C 0.0257514301 -0.0257514301 -0.0257514301 16 C -0.0257514301 0.0257514301 -0.0257514301 Value of the MolecularEnergy: -304.0687011814 Gradient of the MolecularEnergy: 1 0.0628530844 2 -0.0643879739 MBPT2: Function Parameters: value_accuracy = 1.468310e-07 (1.000000e-06) (computed) gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1.0000000000 scale_bends = 1.0000000000 scale_tors = 1.0000000000 scale_outs = 1.0000000000 symmetry_tolerance = 1.000000e-05 simple_tolerance = 1.000000e-03 coordinate_tolerance = 1.000000e-07 have_fixed_values = 0 max_update_steps = 100 max_update_disp = 0.500000 have_fixed_values = 0 Molecular formula: C8H8 molecule: ( symmetry = cs unit = "angstrom" { n atoms geometry }={ 1 H [ 1.4040000000 1.4040000000 1.4040000000] 2 H [ -1.4040000000 -1.4040000000 1.4040000000] 3 H [ 1.4040000000 -1.4040000000 -1.4040000000] 4 H [ -1.4040000000 1.4040000000 -1.4040000000] 5 H [ -1.4040000000 -1.4040000000 -1.4040000000] 6 H [ 1.4040000000 1.4040000000 -1.4040000000] 7 H [ -1.4040000000 1.4040000000 1.4040000000] 8 H [ 1.4040000000 -1.4040000000 1.4040000000] 9 C [ 0.7760000000 0.7760000000 0.7760000000] 10 C [ -0.7760000000 -0.7760000000 0.7760000000] 11 C [ 0.7760000000 -0.7760000000 -0.7760000000] 12 C [ -0.7760000000 0.7760000000 -0.7760000000] 13 C [ -0.7760000000 -0.7760000000 -0.7760000000] 14 C [ 0.7760000000 0.7760000000 -0.7760000000] 15 C [ -0.7760000000 0.7760000000 0.7760000000] 16 C [ 0.7760000000 -0.7760000000 0.7760000000] } ) Atomic Masses: 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 Bonds: STRE s1 1.08773 1 9 H-C STRE s2 1.08773 2 10 H-C STRE s3 1.08773 3 11 H-C STRE s4 1.08773 4 12 H-C STRE s5 1.08773 5 13 H-C STRE s6 1.55200 10 13 C-C STRE s7 1.55200 11 13 C-C STRE s8 1.55200 12 13 C-C STRE s9 1.08773 6 14 H-C STRE s10 1.55200 9 14 C-C STRE s11 1.55200 11 14 C-C STRE s12 1.55200 12 14 C-C STRE s13 1.08773 7 15 H-C STRE s14 1.55200 9 15 C-C STRE s15 1.55200 10 15 C-C STRE s16 1.55200 12 15 C-C STRE s17 1.08773 8 16 H-C STRE s18 1.55200 9 16 C-C STRE s19 1.55200 10 16 C-C STRE s20 1.55200 11 16 C-C Bends: BEND b1 125.26439 6 14 9 H-C-C BEND b2 125.26439 7 15 9 H-C-C BEND b3 125.26439 8 16 9 H-C-C BEND b4 125.26439 5 13 10 H-C-C BEND b5 125.26439 7 15 10 H-C-C BEND b6 90.00000 9 15 10 C-C-C BEND b7 125.26439 8 16 10 H-C-C BEND b8 90.00000 9 16 10 C-C-C BEND b9 125.26439 5 13 11 H-C-C BEND b10 90.00000 10 13 11 C-C-C BEND b11 125.26439 6 14 11 H-C-C BEND b12 90.00000 9 14 11 C-C-C BEND b13 125.26439 8 16 11 H-C-C BEND b14 90.00000 9 16 11 C-C-C BEND b15 90.00000 10 16 11 C-C-C BEND b16 125.26439 5 13 12 H-C-C BEND b17 90.00000 10 13 12 C-C-C BEND b18 90.00000 11 13 12 C-C-C BEND b19 125.26439 6 14 12 H-C-C BEND b20 90.00000 9 14 12 C-C-C BEND b21 90.00000 11 14 12 C-C-C BEND b22 125.26439 7 15 12 H-C-C BEND b23 90.00000 9 15 12 C-C-C BEND b24 90.00000 10 15 12 C-C-C BEND b25 125.26439 2 10 13 H-C-C BEND b26 125.26439 3 11 13 H-C-C BEND b27 125.26439 4 12 13 H-C-C BEND b28 125.26439 1 9 14 H-C-C BEND b29 125.26439 3 11 14 H-C-C BEND b30 90.00000 13 11 14 C-C-C BEND b31 125.26439 4 12 14 H-C-C BEND b32 90.00000 13 12 14 C-C-C BEND b33 125.26439 1 9 15 H-C-C BEND b34 90.00000 14 9 15 C-C-C BEND b35 125.26439 2 10 15 H-C-C BEND b36 90.00000 13 10 15 C-C-C BEND b37 125.26439 4 12 15 H-C-C BEND b38 90.00000 13 12 15 C-C-C BEND b39 90.00000 14 12 15 C-C-C BEND b40 125.26439 1 9 16 H-C-C BEND b41 90.00000 14 9 16 C-C-C BEND b42 90.00000 15 9 16 C-C-C BEND b43 125.26439 2 10 16 H-C-C BEND b44 90.00000 13 10 16 C-C-C BEND b45 90.00000 15 10 16 C-C-C BEND b46 125.26439 3 11 16 H-C-C BEND b47 90.00000 13 11 16 C-C-C BEND b48 90.00000 14 11 16 C-C-C Torsions: TORS t1 90.00000 15 10 13 11 C-C-C-C TORS t2 -0.00000 16 10 13 11 C-C-C-C TORS t3 -0.00000 15 10 13 12 C-C-C-C TORS t4 -90.00000 16 10 13 12 C-C-C-C TORS t5 -90.00000 14 11 13 10 C-C-C-C TORS t6 -0.00000 16 11 13 10 C-C-C-C TORS t7 -0.00000 14 11 13 12 C-C-C-C TORS t8 90.00000 16 11 13 12 C-C-C-C TORS t9 90.00000 14 12 13 10 C-C-C-C TORS t10 -0.00000 15 12 13 10 C-C-C-C TORS t11 -0.00000 14 12 13 11 C-C-C-C TORS t12 -90.00000 15 12 13 11 C-C-C-C TORS t13 -90.00000 15 9 14 11 C-C-C-C TORS t14 -0.00000 16 9 14 11 C-C-C-C TORS t15 -0.00000 15 9 14 12 C-C-C-C TORS t16 90.00000 16 9 14 12 C-C-C-C TORS t17 90.00000 13 11 14 9 C-C-C-C TORS t18 -0.00000 16 11 14 9 C-C-C-C TORS t19 -0.00000 13 11 14 12 C-C-C-C TORS t20 -90.00000 16 11 14 12 C-C-C-C TORS t21 -90.00000 13 12 14 9 C-C-C-C TORS t22 -0.00000 15 12 14 9 C-C-C-C TORS t23 -0.00000 13 12 14 11 C-C-C-C TORS t24 90.00000 15 12 14 11 C-C-C-C TORS t25 90.00000 14 9 15 10 C-C-C-C TORS t26 -0.00000 16 9 15 10 C-C-C-C TORS t27 -0.00000 14 9 15 12 C-C-C-C TORS t28 -90.00000 16 9 15 12 C-C-C-C TORS t29 -90.00000 13 10 15 9 C-C-C-C TORS t30 -0.00000 16 10 15 9 C-C-C-C TORS t31 -0.00000 13 10 15 12 C-C-C-C TORS t32 90.00000 16 10 15 12 C-C-C-C TORS t33 90.00000 13 12 15 9 C-C-C-C TORS t34 -0.00000 14 12 15 9 C-C-C-C TORS t35 -0.00000 13 12 15 10 C-C-C-C TORS t36 -90.00000 14 12 15 10 C-C-C-C TORS t37 -90.00000 14 9 16 10 C-C-C-C TORS t38 -0.00000 15 9 16 10 C-C-C-C TORS t39 -0.00000 14 9 16 11 C-C-C-C TORS t40 90.00000 15 9 16 11 C-C-C-C TORS t41 90.00000 13 10 16 9 C-C-C-C TORS t42 -0.00000 15 10 16 9 C-C-C-C TORS t43 -0.00000 13 10 16 11 C-C-C-C TORS t44 -90.00000 15 10 16 11 C-C-C-C TORS t45 -90.00000 13 11 16 9 C-C-C-C TORS t46 -0.00000 14 11 16 9 C-C-C-C TORS t47 -0.00000 13 11 16 10 C-C-C-C TORS t48 90.00000 14 11 16 10 C-C-C-C SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 48 nshell = 24 nprim = 72 name = "STO-3G" Reference Wavefunction: Function Parameters: value_accuracy = 1.468310e-09 (1.000000e-08) (computed) gradient_accuracy = 0.000000e+00 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: C8H8 molecule: ( symmetry = cs unit = "angstrom" { n atoms geometry }={ 1 H [ 1.4040000000 1.4040000000 1.4040000000] 2 H [ -1.4040000000 -1.4040000000 1.4040000000] 3 H [ 1.4040000000 -1.4040000000 -1.4040000000] 4 H [ -1.4040000000 1.4040000000 -1.4040000000] 5 H [ -1.4040000000 -1.4040000000 -1.4040000000] 6 H [ 1.4040000000 1.4040000000 -1.4040000000] 7 H [ -1.4040000000 1.4040000000 1.4040000000] 8 H [ 1.4040000000 -1.4040000000 1.4040000000] 9 C [ 0.7760000000 0.7760000000 0.7760000000] 10 C [ -0.7760000000 -0.7760000000 0.7760000000] 11 C [ 0.7760000000 -0.7760000000 -0.7760000000] 12 C [ -0.7760000000 0.7760000000 -0.7760000000] 13 C [ -0.7760000000 -0.7760000000 -0.7760000000] 14 C [ 0.7760000000 0.7760000000 -0.7760000000] 15 C [ -0.7760000000 0.7760000000 0.7760000000] 16 C [ 0.7760000000 -0.7760000000 0.7760000000] } ) Atomic Masses: 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 GaussianBasisSet: nbasis = 48 nshell = 24 nprim = 72 name = "STO-3G" SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 28 docc = [ 16 12 ] The following keywords in "symm1_cubmp284sto3gcs.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 47.90 59.84 calc: 45.30 57.21 mp2-mem: 45.29 57.21 Laj: 1.59 1.60 make_gmat for Laj: 1.53 1.53 gmat: 1.53 1.53 Pab and Wab: 0.00 0.00 Pkj and Wkj: 1.41 1.42 make_gmat for Wkj: 1.35 1.36 gmat: 1.35 1.36 cphf: 7.41 7.42 gmat: 7.36 7.38 hcore contrib.: 0.68 0.68 mp2 passes: 21.15 26.68 1. q.b.t.: 0.07 0.07 2. q.b.t.: 0.16 0.15 3. q.t.: 0.43 0.43 3.qbt+4.qbt+non-sep contrib.: 13.03 17.66 4. q.t.: 0.27 0.27 Pab and Wab: 0.09 0.09 Pkj and Wkj: 0.16 0.16 Waj and Laj: 0.13 0.13 compute ecorr: 0.02 0.02 divide (ia|jb)'s: 0.01 0.01 erep+1.qt+2.qt: 6.75 7.65 overlap contrib.: 0.08 0.08 sep 2PDM contrib.: 9.58 15.90 vector: 2.46 2.52 density: 0.00 0.01 evals: 0.02 0.02 extrap: 0.03 0.02 fock: 2.20 2.27 accum: 0.00 0.00 ao_gmat: 2.12 2.17 start thread: 2.12 2.11 stop thread: 0.00 0.06 init pmax: 0.00 0.00 local data: 0.00 0.01 setup: 0.04 0.03 sum: 0.00 0.00 symm: 0.04 0.05 input: 2.58 2.60 vector: 2.15 2.17 density: 0.02 0.00 evals: 0.02 0.01 extrap: 0.01 0.01 fock: 1.96 2.00 accum: 0.00 0.00 ao_gmat: 1.92 1.93 start thread: 1.91 1.90 stop thread: 0.00 0.03 init pmax: 0.00 0.00 local data: 0.01 0.00 setup: 0.01 0.02 sum: 0.00 0.00 symm: 0.02 0.04 End Time: Sat Apr 6 14:21:30 2002