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 13:34:53 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 3 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 3 coordinates found 2 variable coordinates found 0 constant coordinates Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 7 CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 30 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 Molecular formula H2O MPQC options: matrixkit = filename = h2ofrq_mp2006311gssc2vfrq restart_file = h2ofrq_mp2006311gssc2vfrq.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no 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: 9600 Bytes Total memory used per node: 262000 Bytes Memory required for one pass: 262000 Bytes Minimum memory required: 69040 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 nuclear repulsion energy = 9.1571164588 733 integrals iter 1 energy = -74.6468200575 delta = 7.47196e-01 733 integrals iter 2 energy = -74.9403205745 delta = 2.23216e-01 733 integrals iter 3 energy = -74.9595428818 delta = 6.69340e-02 733 integrals iter 4 energy = -74.9606520926 delta = 2.02576e-02 733 integrals iter 5 energy = -74.9607020706 delta = 4.09811e-03 733 integrals iter 6 energy = -74.9607024821 delta = 3.66040e-04 733 integrals iter 7 energy = -74.9607024827 delta = 1.47732e-05 HOMO is 5 A = -0.386942 LUMO is 6 A = 0.592900 total scf energy = -74.9607024827 Projecting the guess density. The number of electrons in the guess density = 10 The number of electrons in the projected density = 9.99139 nuclear repulsion energy = 9.1571164588 127194 integrals iter 1 energy = -75.7283928106 delta = 9.87360e-02 127292 integrals iter 2 energy = -76.0314750633 delta = 3.60005e-02 127291 integrals iter 3 energy = -76.0437203673 delta = 6.49018e-03 127292 integrals iter 4 energy = -76.0452918417 delta = 2.49056e-03 127291 integrals iter 5 energy = -76.0456219144 delta = 9.38963e-04 127291 integrals iter 6 energy = -76.0456765911 delta = 5.91379e-04 127292 integrals iter 7 energy = -76.0456769437 delta = 3.76481e-05 127292 integrals iter 8 energy = -76.0456769851 delta = 1.26111e-05 127291 integrals iter 9 energy = -76.0456769889 delta = 3.98043e-06 127292 integrals iter 10 energy = -76.0456769891 delta = 9.59448e-07 127291 integrals iter 11 energy = -76.0456769891 delta = 1.56483e-07 127292 integrals iter 12 energy = -76.0456769891 delta = 3.11107e-08 HOMO is 5 A = -0.497601 LUMO is 6 A = 0.150997 total scf energy = -76.0456769891 Memory used for integral intermediates: 260598 Bytes Memory used for integral storage: 15748301 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% complete End of loop over shells Begin third q.t. End of third q.t. Begin fourth q.t. End of fourth q.t. Largest first order coefficients (unique): 1 -0.04510001 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03742631 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03122608 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02685570 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02629418 5 A 4 A -> 11 A 10 A (++++) 6 0.02441203 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02404366 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02272080 3 A 3 A -> 9 A 9 A (+-+-) 9 -0.02189394 4 A 4 A -> 8 A 8 A (+-+-) 10 0.02150831 4 A 3 A -> 10 A 12 A (+-+-) RHF energy [au]: -76.045676989113 MP2 correlation energy [au]: -0.235997495436 MP2 energy [au]: -76.281674484549 Value of the MolecularEnergy: -76.2816744845 The external rank is 6 Computing molecular hessian from 6 displacements: Starting at displacement: 0 Hessian options: displacement: 0.01 bohr gradient_accuracy: 1e-05 au eliminate_cubic_terms: yes only_totally_symmetric: no Beginning displacement 0: Molecule: setting point group to c1 Displacement is A1 in c2v. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 22456 Bytes Total memory used per node: 274856 Bytes Memory required for one pass: 274856 Bytes Minimum memory required: 81896 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1571164588 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 127284 integrals iter 1 energy = -76.0456771429 delta = 8.83363e-02 127292 integrals iter 2 energy = -76.0456769891 delta = 9.77695e-08 127292 integrals iter 3 energy = -76.0456769891 delta = 4.59918e-08 127292 integrals iter 4 energy = -76.0456769891 delta = 1.82757e-08 HOMO is 5 A = -0.497601 LUMO is 6 A = 0.150997 total scf energy = -76.0456769891 Memory used for integral intermediates: 871938 Bytes Memory used for integral storage: 15449059 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% 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), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04510001 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03742631 4 A 4 A -> 10 A 10 A (+-+-) 3 0.03122608 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02685570 3 A 3 A -> 8 A 8 A (+-+-) 5 0.02629418 5 A 4 A -> 11 A 10 A (++++) 6 0.02441203 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02404366 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02272079 3 A 3 A -> 9 A 9 A (+-+-) 9 -0.02189394 4 A 4 A -> 8 A 8 A (+-+-) 10 -0.02150831 4 A 3 A -> 10 A 12 A (+-+-) RHF energy [au]: -76.045676989113 MP2 correlation energy [au]: -0.235997493127 MP2 energy [au]: -76.281674482240 D1(MP2) = 0.00904811 S2 matrix 1-norm = 0.00687929 S2 matrix inf-norm = 0.02363838 S2 diagnostic = 0.00441398 Largest S2 values (unique determinants): 1 -0.00464967 4 A -> 6 A 2 -0.00422359 3 A -> 12 A 3 -0.00419635 5 A -> 27 A 4 0.00405114 3 A -> 7 A 5 0.00395146 4 A -> 28 A 6 0.00394674 3 A -> 18 A 7 0.00370244 3 A -> 29 A 8 -0.00346763 3 A -> 21 A 9 0.00344737 2 A -> 10 A 10 0.00320961 4 A -> 20 A D2(MP1) = 0.11035209 CPHF: iter = 1 rms(P) = 0.0046752209 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021023860 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003315393 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000311555 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000068694 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010067 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000699 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000071 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 0.0000000000 -0.0095481408 2 H 0.0113551432 -0.0000000000 0.0047740704 3 H -0.0113551432 -0.0000000000 0.0047740704 Beginning displacement 1: Molecule: setting point group to c1 Displacement is A1 in c2v. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.4655 Minimum orthogonalization residual = 0.018966 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 22456 Bytes Total memory used per node: 274856 Bytes Memory required for one pass: 274856 Bytes Minimum memory required: 81896 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1315880753 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.4655 Minimum orthogonalization residual = 0.018966 127284 integrals iter 1 energy = -76.0453918684 delta = 8.78599e-02 127292 integrals iter 2 energy = -76.0455638306 delta = 1.59501e-03 127289 integrals iter 3 energy = -76.0455680473 delta = 2.63685e-04 127292 integrals iter 4 energy = -76.0455683139 delta = 4.34262e-05 127291 integrals iter 5 energy = -76.0455683517 delta = 1.37423e-05 127291 integrals iter 6 energy = -76.0455683612 delta = 7.66153e-06 127292 integrals iter 7 energy = -76.0455683616 delta = 1.46610e-06 127292 integrals iter 8 energy = -76.0455683616 delta = 2.82455e-07 127292 integrals iter 9 energy = -76.0455683616 delta = 3.08452e-08 HOMO is 5 A = -0.497655 LUMO is 6 A = 0.150478 total scf energy = -76.0455683616 Memory used for integral intermediates: 871938 Bytes Memory used for integral storage: 15449059 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% 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), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04511688 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03729923 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03117214 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02707124 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02622913 5 A 4 A -> 11 A 10 A (++++) 6 -0.02443154 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02405337 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02259584 3 A 3 A -> 9 A 9 A (+-+-) 9 -0.02196968 4 A 4 A -> 8 A 8 A (+-+-) 10 -0.02147046 4 A 3 A -> 10 A 12 A (+-+-) RHF energy [au]: -76.045568361577 MP2 correlation energy [au]: -0.236237980677 MP2 energy [au]: -76.281806342254 D1(MP2) = 0.00911564 S2 matrix 1-norm = 0.00689344 S2 matrix inf-norm = 0.02377437 S2 diagnostic = 0.00444856 Largest S2 values (unique determinants): 1 0.00472189 4 A -> 6 A 2 0.00431168 3 A -> 12 A 3 -0.00419914 5 A -> 27 A 4 -0.00404532 3 A -> 7 A 5 0.00401096 3 A -> 18 A 6 0.00395914 4 A -> 28 A 7 -0.00372315 3 A -> 29 A 8 -0.00348602 2 A -> 10 A 9 0.00346586 3 A -> 21 A 10 -0.00322483 4 A -> 20 A D2(MP1) = 0.11068731 CPHF: iter = 1 rms(P) = 0.0047203501 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021428441 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003387873 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000323525 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000071573 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010344 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000722 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000073 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.0051685305 2 H 0.0129931176 0.0000000000 0.0025842653 3 H -0.0129931176 -0.0000000000 0.0025842653 Beginning displacement 2: Molecule: setting point group to c1 Displacement is A1 in c2v. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.47756 Minimum orthogonalization residual = 0.0185928 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 22456 Bytes Total memory used per node: 274856 Bytes Memory required for one pass: 274856 Bytes Minimum memory required: 81896 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1948760979 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.47756 Minimum orthogonalization residual = 0.0185928 127284 integrals iter 1 energy = -76.0455178037 delta = 8.93940e-02 127292 integrals iter 2 energy = -76.0459950330 delta = 2.68220e-03 127291 integrals iter 3 energy = -76.0460060703 delta = 4.18984e-04 127292 integrals iter 4 energy = -76.0460069368 delta = 7.64387e-05 127291 integrals iter 5 energy = -76.0460070603 delta = 2.34189e-05 127291 integrals iter 6 energy = -76.0460070931 delta = 1.46370e-05 127292 integrals iter 7 energy = -76.0460070941 delta = 2.31876e-06 127292 integrals iter 8 energy = -76.0460070941 delta = 5.30066e-07 127292 integrals iter 9 energy = -76.0460070941 delta = 5.07142e-08 127292 integrals iter 10 energy = -76.0460070941 delta = 1.39879e-08 HOMO is 5 A = -0.497942 LUMO is 6 A = 0.151516 total scf energy = -76.0460070941 Memory used for integral intermediates: 871938 Bytes Memory used for integral storage: 15449059 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% 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), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04506157 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03740719 4 A 4 A -> 10 A 10 A (+-+-) 3 0.03120750 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02669724 3 A 3 A -> 8 A 8 A (+-+-) 5 0.02628555 5 A 4 A -> 11 A 10 A (++++) 6 -0.02442366 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02406546 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02257118 3 A 3 A -> 9 A 9 A (+-+-) 9 -0.02186172 4 A 4 A -> 8 A 8 A (+-+-) 10 0.02154919 4 A 3 A -> 10 A 12 A (+-+-) RHF energy [au]: -76.046007094110 MP2 correlation energy [au]: -0.235761325905 MP2 energy [au]: -76.281768420015 D1(MP2) = 0.00898683 S2 matrix 1-norm = 0.00682180 S2 matrix inf-norm = 0.02348670 S2 diagnostic = 0.00437948 Largest S2 values (unique determinants): 1 0.00456695 4 A -> 6 A 2 -0.00419048 5 A -> 27 A 3 -0.00414979 3 A -> 12 A 4 0.00407294 3 A -> 7 A 5 -0.00393429 4 A -> 28 A 6 -0.00389971 3 A -> 18 A 7 0.00368091 3 A -> 29 A 8 -0.00346146 3 A -> 21 A 9 -0.00340960 2 A -> 10 A 10 -0.00321539 4 A -> 20 A D2(MP1) = 0.10999109 CPHF: iter = 1 rms(P) = 0.0046092665 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0020589345 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003242885 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000301872 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000066132 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000009811 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000680 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000068 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.0137911017 2 H 0.0078326615 0.0000000000 0.0068955509 3 H -0.0078326615 0.0000000000 0.0068955509 Beginning displacement 3: Molecule: setting point group to c1 Displacement is A1 in c2v. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46728 Minimum orthogonalization residual = 0.0188248 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 22456 Bytes Total memory used per node: 274856 Bytes Memory required for one pass: 274856 Bytes Minimum memory required: 81896 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1824897339 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46728 Minimum orthogonalization residual = 0.0188248 127284 integrals iter 1 energy = -76.0455956140 delta = 8.84118e-02 127292 integrals iter 2 energy = -76.0457323417 delta = 9.31305e-04 127291 integrals iter 3 energy = -76.0457348549 delta = 1.46119e-04 127292 integrals iter 4 energy = -76.0457349005 delta = 2.15327e-05 127292 integrals iter 5 energy = -76.0457349073 delta = 4.23231e-06 127291 integrals iter 6 energy = -76.0457349088 delta = 3.02512e-06 127292 integrals iter 7 energy = -76.0457349089 delta = 1.02408e-06 127291 integrals iter 8 energy = -76.0457349089 delta = 1.75903e-07 127292 integrals iter 9 energy = -76.0457349089 delta = 2.56120e-08 HOMO is 5 A = -0.497547 LUMO is 6 A = 0.151510 total scf energy = -76.0457349089 Memory used for integral intermediates: 871938 Bytes Memory used for integral storage: 15449059 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% 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), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04508317 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03755173 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03127958 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02663832 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02635834 5 A 4 A -> 11 A 10 A (++++) 6 0.02439256 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02403434 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02284252 3 A 3 A -> 9 A 9 A (+-+-) 9 -0.02181640 4 A 4 A -> 8 A 8 A (+-+-) 10 0.02154569 4 A 3 A -> 10 A 12 A (+-+-) RHF energy [au]: -76.045734908933 MP2 correlation energy [au]: -0.235762105032 MP2 energy [au]: -76.281497013965 D1(MP2) = 0.00898230 S2 matrix 1-norm = 0.00686425 S2 matrix inf-norm = 0.02350365 S2 diagnostic = 0.00438019 Largest S2 values (unique determinants): 1 0.00457750 4 A -> 6 A 2 -0.00419357 5 A -> 27 A 3 -0.00413650 3 A -> 12 A 4 0.00405757 3 A -> 7 A 5 0.00394408 4 A -> 28 A 6 0.00388121 3 A -> 18 A 7 -0.00368195 3 A -> 29 A 8 0.00347078 3 A -> 21 A 9 0.00340870 2 A -> 10 A 10 0.00319188 4 A -> 20 A D2(MP1) = 0.11002188 CPHF: iter = 1 rms(P) = 0.0046305410 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0020624701 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003243814 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000300115 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000065909 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000009797 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000677 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000068 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 0.0000000000 -0.0139155618 2 H 0.0096746426 0.0000000000 0.0069577809 3 H -0.0096746426 -0.0000000000 0.0069577809 Beginning displacement 4: Molecule: setting point group to c1 Displacement is A1 in c2v. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.4553 Minimum orthogonalization residual = 0.0191947 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 22456 Bytes Total memory used per node: 274856 Bytes Memory required for one pass: 274856 Bytes Minimum memory required: 81896 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1196611049 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.4553 Minimum orthogonalization residual = 0.0191947 127284 integrals iter 1 energy = -76.0448017810 delta = 8.74325e-02 127292 integrals iter 2 energy = -76.0452732340 delta = 2.52791e-03 127291 integrals iter 3 energy = -76.0452843130 delta = 4.09889e-04 127292 integrals iter 4 energy = -76.0452852010 delta = 7.62295e-05 127291 integrals iter 5 energy = -76.0452853415 delta = 2.42590e-05 127291 integrals iter 6 energy = -76.0452853793 delta = 1.58472e-05 127292 integrals iter 7 energy = -76.0452853804 delta = 2.41390e-06 127292 integrals iter 8 energy = -76.0452853805 delta = 5.49486e-07 127292 integrals iter 9 energy = -76.0452853805 delta = 5.33485e-08 127292 integrals iter 10 energy = -76.0452853805 delta = 1.56709e-08 HOMO is 5 A = -0.497265 LUMO is 6 A = 0.150471 total scf energy = -76.0452853805 Memory used for integral intermediates: 871938 Bytes Memory used for integral storage: 15449059 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% 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), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04513758 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03744451 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03124388 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02701206 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02630229 5 A 4 A -> 11 A 10 A (++++) 6 -0.02439969 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02402176 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02286796 3 A 3 A -> 9 A 9 A (+-+-) 9 -0.02192504 4 A 4 A -> 8 A 8 A (+-+-) 10 -0.02146639 4 A 3 A -> 10 A 12 A (+-+-) RHF energy [au]: -76.045285380495 MP2 correlation energy [au]: -0.236234392497 MP2 energy [au]: -76.281519772992 D1(MP2) = 0.00911011 S2 matrix 1-norm = 0.00693718 S2 matrix inf-norm = 0.02379059 S2 diagnostic = 0.00444895 Largest S2 values (unique determinants): 1 -0.00473320 4 A -> 6 A 2 0.00429759 3 A -> 12 A 3 -0.00420214 5 A -> 27 A 4 -0.00402908 3 A -> 7 A 5 0.00399314 3 A -> 18 A 6 0.00396861 4 A -> 28 A 7 0.00372383 3 A -> 29 A 8 -0.00348494 2 A -> 10 A 9 -0.00347444 3 A -> 21 A 10 0.00320369 4 A -> 20 A D2(MP1) = 0.11071505 CPHF: iter = 1 rms(P) = 0.0047417282 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021466220 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003388900 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000321572 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000071306 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010325 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000719 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000074 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.0054351666 2 H 0.0147839783 0.0000000000 0.0027175833 3 H -0.0147839783 -0.0000000000 0.0027175833 Beginning displacement 5: Displacement is B1 in c2v. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46643 Minimum orthogonalization residual = 0.0188804 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 22456 Bytes Total memory used per node: 274856 Bytes Memory required for one pass: 274856 Bytes Minimum memory required: 81896 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 30 13 5 nocc nvir nfzc nfzv 5 25 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1574031199 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46643 Minimum orthogonalization residual = 0.0188804 127284 integrals iter 1 energy = -76.0451719061 delta = 8.88058e-02 127292 integrals iter 2 energy = -76.0456033066 delta = 1.62602e-03 127290 integrals iter 3 energy = -76.0456111892 delta = 2.48276e-04 127292 integrals iter 4 energy = -76.0456118015 delta = 4.60197e-05 127291 integrals iter 5 energy = -76.0456118760 delta = 1.40827e-05 127291 integrals iter 6 energy = -76.0456118944 delta = 8.49639e-06 127292 integrals iter 7 energy = -76.0456118953 delta = 2.09022e-06 127291 integrals iter 8 energy = -76.0456118953 delta = 3.70299e-07 127292 integrals iter 9 energy = -76.0456118953 delta = 9.22419e-08 127292 integrals iter 10 energy = -76.0456118953 delta = 2.67280e-08 HOMO is 5 A = -0.497605 LUMO is 6 A = 0.150981 total scf energy = -76.0456118953 Memory used for integral intermediates: 871938 Bytes Memory used for integral storage: 15449059 Bytes Size of global distributed array: 180000 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% 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), 2.2% complete working on shell pair ( 3 2), 11.1% complete working on shell pair ( 5 1), 20.0% complete working on shell pair ( 6 3), 28.9% complete working on shell pair ( 7 4), 37.8% complete working on shell pair ( 8 4), 46.7% complete working on shell pair ( 9 3), 55.6% complete working on shell pair ( 10 1), 64.4% complete working on shell pair ( 10 9), 73.3% complete working on shell pair ( 11 6), 82.2% complete working on shell pair ( 12 2), 91.1% complete working on shell pair ( 12 10), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.04509883 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03742123 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03122304 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02675116 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02629154 5 A 4 A -> 11 A 10 A (++++) 6 0.02440954 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02404035 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02281432 3 A 3 A -> 9 A 9 A (+-+-) 9 -0.02168343 4 A 4 A -> 8 A 8 A (+-+-) 10 0.02150439 4 A 3 A -> 10 A 12 A (+-+-) RHF energy [au]: -76.045611895338 MP2 correlation energy [au]: -0.235997316444 MP2 energy [au]: -76.281609211782 D1(MP2) = 0.00905821 S2 matrix 1-norm = 0.00687998 S2 matrix inf-norm = 0.02432326 S2 diagnostic = 0.00441447 Largest S2 values (unique determinants): 1 -0.00464904 4 A -> 6 A 2 -0.00422338 3 A -> 12 A 3 -0.00419627 5 A -> 27 A 4 0.00405102 3 A -> 7 A 5 0.00395162 4 A -> 28 A 6 0.00393828 3 A -> 18 A 7 -0.00370158 3 A -> 29 A 8 -0.00346799 3 A -> 21 A 9 0.00344652 2 A -> 10 A 10 -0.00320966 4 A -> 20 A D2(MP1) = 0.11039628 CPHF: iter = 1 rms(P) = 0.0046756291 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021037876 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003317152 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000311985 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000068808 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010096 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000718 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000080 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0098467723 -0.0000000000 -0.0097047033 2 H 0.0063449775 0.0000000000 0.0083893173 3 H -0.0161917498 0.0000000000 0.0013153860 The external rank is 6 Frequencies (cm-1; negative is imaginary): A1 1 3838.51 2 1583.69 B1 3 3987.53 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 56.2826 13.4519 Evib(T) = 0.0091 0.0022 Erot(T) = 3.7185 0.8887 Etrans(T) = 3.7185 0.8887 PV(T) = 2.4790 0.5925 Total nonelectronic enthalpy: H_nonel(T) = 66.2076 15.8240 Contributions to the entropy at 298.15 K and 1.0 atm: J/(mol*K) cal/(mol*K) S_trans(T,P) = 144.8020 34.6085 S_rot(T) = 43.5773 10.4152 S_vib(T) = 0.0345 0.0082 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 188.4138 45.0320 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837 Point group: c2v Order of point group: 4 Rotational symmetry number: 2 Rotational temperatures (K): 44.1373, 19.5780, 13.5622 Electronic degeneracy: 1 MBPT2: Function Parameters: value_accuracy = 4.717653e-07 (1.000000e-06) gradient_accuracy = 0.000000e+00 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1 scale_bends = 1 scale_tors = 1 scale_outs = 1 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: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.3693729440] 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 3 H [ -0.7839758990 0.0000000000 -0.1846864720] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.96000 1 2 O-H STRE s2 0.96000 1 3 O-H Bends: BEND b1 109.50000 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 30 nshell = 13 nprim = 24 name = "6-311G**" Reference Wavefunction: Function Parameters: value_accuracy = 4.717653e-09 (1.000000e-08) gradient_accuracy = 0.000000e+00 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.3693729440] 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 3 H [ -0.7839758990 0.0000000000 -0.1846864720] } ) Atomic Masses: 15.99491 1.00783 1.00783 GaussianBasisSet: nbasis = 30 nshell = 13 nprim = 24 name = "6-311G**" SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 5 docc = [ 5 ] The following keywords in "h2ofrq_mp2006311gssc2vfrq.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 8.02 8.71 calc: 0.52 0.57 mp2-mem: 0.52 0.57 mp2 passes: 0.19 0.20 3. q.t.: 0.01 0.01 4. q.t.: 0.00 0.00 compute ecorr: 0.01 0.00 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.17 0.18 vector: 0.31 0.35 density: 0.01 0.00 evals: 0.03 0.02 extrap: 0.02 0.02 fock: 0.20 0.24 accum: 0.00 0.00 ao_gmat: 0.19 0.23 start thread: 0.19 0.21 stop thread: 0.00 0.02 init pmax: 0.00 0.00 local data: 0.01 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 vector: 0.03 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.00 fock: 0.01 0.01 accum: 0.00 0.00 ao_gmat: 0.01 0.01 start thread: 0.01 0.00 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 hessian: 7.35 7.98 mp2-mem: 7.31 7.95 Laj: 0.47 0.57 make_gmat for Laj: 0.42 0.52 gmat: 0.42 0.52 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.14 0.16 make_gmat for Wkj: 0.08 0.09 gmat: 0.08 0.09 cphf: 0.63 0.74 gmat: 0.60 0.68 hcore contrib.: 0.12 0.12 mp2 passes: 2.77 2.82 1. q.b.t.: 0.04 0.04 2. q.b.t.: 0.04 0.03 3. q.t.: 0.03 0.03 3.qbt+4.qbt+non-sep contrib.: 1.39 1.46 4. q.t.: 0.03 0.03 Pab and Wab: 0.09 0.09 Pkj and Wkj: 0.02 0.02 Waj and Laj: 0.01 0.02 compute ecorr: 0.02 0.01 divide (ia|jb)'s: 0.00 0.01 erep+1.qt+2.qt: 1.10 1.07 overlap contrib.: 0.03 0.03 sep 2PDM contrib.: 0.94 1.18 vector: 1.41 1.56 density: 0.00 0.02 evals: 0.10 0.09 extrap: 0.07 0.09 fock: 1.04 1.16 accum: 0.00 0.00 ao_gmat: 1.01 1.12 start thread: 1.00 0.98 stop thread: 0.00 0.13 init pmax: 0.00 0.00 local data: 0.00 0.01 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.02 0.02 input: 0.14 0.14 End Time: Sat Apr 6 13:35:02 2002