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 13:33:50 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 = h2o_mp2006311gssc1opt restart_file = h2o_mp2006311gssc1opt.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = yes 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: 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 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: 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 -0.02272080 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 D1(MP2) = 0.00904811 S2 matrix 1-norm = 0.00687928 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 0.00346762 3 A -> 21 A 9 0.00344737 2 A -> 10 A 10 0.00320962 4 A -> 20 A D2(MP1) = 0.11035210 CPHF: iter = 1 rms(P) = 0.0046752203 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021023852 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003315392 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 -0.0095482353 2 H 0.0113551286 -0.0000000000 0.0047741176 3 H -0.0113551286 -0.0000000000 0.0047741176 Max Gradient : 0.0113551286 0.0001000000 no Max Displacement : 0.0520178723 0.0001000000 no Gradient*Displace: 0.0015664227 0.0001000000 no taking step of size 0.074647 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.3836008722] 2 H [ 0.7564492244 0.0000000000 -0.1918004361] 3 H [ -0.7564492244 0.0000000000 -0.1918004361] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.53153 Minimum orthogonalization residual = 0.0175865 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 = 9.2582782162 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.53153 Minimum orthogonalization residual = 0.0175865 127284 integrals iter 1 energy = -76.0423840211 delta = 8.84346e-02 127292 integrals iter 2 energy = -76.0467389405 delta = 4.69765e-03 127291 integrals iter 3 energy = -76.0468144602 delta = 7.25213e-04 127292 integrals iter 4 energy = -76.0468157658 delta = 1.17968e-04 127291 integrals iter 5 energy = -76.0468158851 delta = 1.87739e-05 127292 integrals iter 6 energy = -76.0468159067 delta = 1.09679e-05 127292 integrals iter 7 energy = -76.0468159090 delta = 3.39824e-06 127292 integrals iter 8 energy = -76.0468159092 delta = 7.77786e-07 127292 integrals iter 9 energy = -76.0468159092 delta = 1.71280e-07 127292 integrals iter 10 energy = -76.0468159092 delta = 3.29646e-08 HOMO is 5 A = -0.499913 LUMO is 6 A = 0.151400 total scf energy = -76.0468159092 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 -0.04495097 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03663033 4 A 4 A -> 10 A 10 A (+-+-) 3 0.03082621 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02700905 3 A 3 A -> 8 A 8 A (+-+-) 5 0.02589942 5 A 4 A -> 11 A 10 A (++++) 6 0.02457960 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02423428 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02205626 4 A 4 A -> 8 A 8 A (+-+-) 9 -0.02155043 4 A 3 A -> 10 A 12 A (+-+-) 10 -0.02108714 3 A 3 A -> 9 A 9 A (+-+-) RHF energy [au]: -76.046815909163 MP2 correlation energy [au]: -0.235811409263 MP2 energy [au]: -76.282627318427 D1(MP2) = 0.00902217 S2 matrix 1-norm = 0.00661720 S2 matrix inf-norm = 0.02340045 S2 diagnostic = 0.00438122 Largest S2 values (unique determinants): 1 -0.00451884 4 A -> 6 A 2 0.00421331 3 A -> 12 A 3 -0.00417527 5 A -> 27 A 4 0.00416223 3 A -> 7 A 5 0.00398115 3 A -> 18 A 6 0.00388610 4 A -> 28 A 7 0.00367833 3 A -> 29 A 8 -0.00341570 3 A -> 21 A 9 0.00341117 2 A -> 10 A 10 -0.00331722 4 A -> 20 A D2(MP1) = 0.10986932 CPHF: iter = 1 rms(P) = 0.0044933006 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0020397300 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003248365 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000315169 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000067576 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000009890 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000698 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000067 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 0.0000000000 -0.0135261764 2 H -0.0019928638 -0.0000000000 0.0067630882 3 H 0.0019928638 -0.0000000000 0.0067630882 Max Gradient : 0.0135261764 0.0001000000 no Max Displacement : 0.0330084738 0.0001000000 no Gradient*Displace: 0.0005857168 0.0001000000 no taking step of size 0.060935 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.4010682055] 2 H [ 0.7452965974 0.0000000000 -0.2005341028] 3 H [ -0.7452965974 0.0000000000 -0.2005341028] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54656 Minimum orthogonalization residual = 0.0177267 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 = 9.1948345716 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54656 Minimum orthogonalization residual = 0.0177267 127291 integrals iter 1 energy = -76.0431960778 delta = 8.70347e-02 127292 integrals iter 2 energy = -76.0461457466 delta = 6.29528e-03 127292 integrals iter 3 energy = -76.0462141682 delta = 1.11135e-03 127292 integrals iter 4 energy = -76.0462171070 delta = 1.51989e-04 127292 integrals iter 5 energy = -76.0462175215 delta = 4.78859e-05 127292 integrals iter 6 energy = -76.0462176216 delta = 2.34829e-05 127292 integrals iter 7 energy = -76.0462176277 delta = 5.67434e-06 127292 integrals iter 8 energy = -76.0462176279 delta = 8.88623e-07 127292 integrals iter 9 energy = -76.0462176279 delta = 1.02550e-07 127292 integrals iter 10 energy = -76.0462176279 delta = 1.89010e-08 HOMO is 5 A = -0.500598 LUMO is 6 A = 0.149626 total scf energy = -76.0462176279 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 -0.04497848 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03593428 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03052531 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02777706 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02555396 5 A 4 A -> 11 A 10 A (++++) 6 0.02469724 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02433789 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02230554 4 A 4 A -> 8 A 8 A (+-+-) 9 0.02142438 4 A 3 A -> 10 A 12 A (+-+-) 10 -0.02109062 5 A 3 A -> 12 A 11 A (++++) RHF energy [au]: -76.046217627884 MP2 correlation energy [au]: -0.236675212757 MP2 energy [au]: -76.282892840641 D1(MP2) = 0.00926878 S2 matrix 1-norm = 0.00659134 S2 matrix inf-norm = 0.02379199 S2 diagnostic = 0.00449848 Largest S2 values (unique determinants): 1 -0.00472224 4 A -> 6 A 2 -0.00450655 3 A -> 12 A 3 -0.00420068 3 A -> 7 A 4 -0.00418088 5 A -> 27 A 5 0.00417744 3 A -> 18 A 6 -0.00390041 4 A -> 28 A 7 0.00374821 3 A -> 29 A 8 0.00352942 2 A -> 10 A 9 0.00340568 3 A -> 21 A 10 -0.00333867 4 A -> 20 A D2(MP1) = 0.11093323 CPHF: iter = 1 rms(P) = 0.0045846623 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021512225 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003484117 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000364364 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000077625 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010837 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000786 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000076 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 0.0000000000 0.0012745544 2 H 0.0000086087 -0.0000000000 -0.0006372772 3 H -0.0000086087 -0.0000000000 -0.0006372772 Max Gradient : 0.0012745544 0.0001000000 no Max Displacement : 0.0032293462 0.0001000000 no Gradient*Displace: 0.0000061298 0.0001000000 yes taking step of size 0.006128 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.3993593090] 2 H [ 0.7466550391 0.0000000000 -0.1996796545] 3 H [ -0.7466550391 0.0000000000 -0.1996796545] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54437 Minimum orthogonalization residual = 0.0177201 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 = 9.1992563040 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54437 Minimum orthogonalization residual = 0.0177201 127291 integrals iter 1 energy = -76.0462692830 delta = 8.91056e-02 127292 integrals iter 2 energy = -76.0462985526 delta = 6.27960e-04 127292 integrals iter 3 energy = -76.0462992096 delta = 1.05758e-04 127292 integrals iter 4 energy = -76.0462992346 delta = 1.46269e-05 127292 integrals iter 5 energy = -76.0462992379 delta = 4.96139e-06 127292 integrals iter 6 energy = -76.0462992382 delta = 1.01470e-06 127292 integrals iter 7 energy = -76.0462992382 delta = 4.06713e-07 127292 integrals iter 8 energy = -76.0462992382 delta = 8.95172e-08 127292 integrals iter 9 energy = -76.0462992382 delta = 1.04104e-08 HOMO is 5 A = -0.500511 LUMO is 6 A = 0.149785 total scf energy = -76.0462992382 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 -0.04497774 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03600874 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03055788 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02770846 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02559066 5 A 4 A -> 11 A 10 A (++++) 6 -0.02468448 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02432534 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02228377 4 A 4 A -> 8 A 8 A (+-+-) 9 -0.02143558 4 A 3 A -> 10 A 12 A (+-+-) 10 0.02108019 5 A 3 A -> 12 A 11 A (++++) RHF energy [au]: -76.046299238217 MP2 correlation energy [au]: -0.236596606826 MP2 energy [au]: -76.282895845043 D1(MP2) = 0.00924579 S2 matrix 1-norm = 0.00659735 S2 matrix inf-norm = 0.02376072 S2 diagnostic = 0.00448793 Largest S2 values (unique determinants): 1 0.00470607 4 A -> 6 A 2 0.00448074 3 A -> 12 A 3 -0.00419442 3 A -> 7 A 4 -0.00418059 5 A -> 27 A 5 0.00416135 3 A -> 18 A 6 0.00389972 4 A -> 28 A 7 0.00374211 3 A -> 29 A 8 -0.00351959 2 A -> 10 A 9 0.00340658 3 A -> 21 A 10 0.00333852 4 A -> 20 A D2(MP1) = 0.11084203 CPHF: iter = 1 rms(P) = 0.0045792957 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021424069 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003463418 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000359482 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000076703 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010751 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000778 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000075 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 0.0000000000 0.0000091473 2 H 0.0000307882 -0.0000000000 -0.0000045736 3 H -0.0000307882 -0.0000000000 -0.0000045736 Max Gradient : 0.0000307882 0.0001000000 yes Max Displacement : 0.0001209411 0.0001000000 no Gradient*Displace: 0.0000000067 0.0001000000 yes taking step of size 0.000168 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.3993894871] 2 H [ 0.7465910399 0.0000000000 -0.1996947435] 3 H [ -0.7465910399 0.0000000000 -0.1996947435] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54452 Minimum orthogonalization residual = 0.0177179 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 = 9.1994861599 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54452 Minimum orthogonalization residual = 0.0177179 127291 integrals iter 1 energy = -76.0462992493 delta = 8.88940e-02 127292 integrals iter 2 energy = -76.0462994569 delta = 1.06740e-05 127292 integrals iter 3 energy = -76.0462994573 delta = 1.63564e-06 127292 integrals iter 4 energy = -76.0462994573 delta = 2.86811e-07 127292 integrals iter 5 energy = -76.0462994573 delta = 5.40531e-08 127292 integrals iter 6 energy = -76.0462994573 delta = 2.87867e-08 HOMO is 5 A = -0.500516 LUMO is 6 A = 0.149785 total scf energy = -76.0462994573 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 -0.04497741 5 A 5 A -> 11 A 11 A (+-+-) 2 -0.03600678 4 A 4 A -> 10 A 10 A (+-+-) 3 -0.03055692 5 A 4 A -> 11 A 10 A (+-+-) 4 -0.02770880 3 A 3 A -> 8 A 8 A (+-+-) 5 -0.02558971 5 A 4 A -> 11 A 10 A (++++) 6 0.02468486 5 A 3 A -> 11 A 12 A (+-+-) 7 -0.02432583 3 A 3 A -> 12 A 12 A (+-+-) 8 -0.02228397 4 A 4 A -> 8 A 8 A (+-+-) 9 0.02143561 4 A 3 A -> 10 A 12 A (+-+-) 10 -0.02108051 5 A 3 A -> 12 A 11 A (++++) RHF energy [au]: -76.046299457311 MP2 correlation energy [au]: -0.236596390532 MP2 energy [au]: -76.282895847843 D1(MP2) = 0.00924578 S2 matrix 1-norm = 0.00659679 S2 matrix inf-norm = 0.02376013 S2 diagnostic = 0.00448787 Largest S2 values (unique determinants): 1 -0.00470577 4 A -> 6 A 2 -0.00448067 3 A -> 12 A 3 -0.00419474 3 A -> 7 A 4 0.00418055 5 A -> 27 A 5 -0.00416133 3 A -> 18 A 6 0.00389958 4 A -> 28 A 7 -0.00374206 3 A -> 29 A 8 -0.00351949 2 A -> 10 A 9 -0.00340647 3 A -> 21 A 10 -0.00333864 4 A -> 20 A D2(MP1) = 0.11084103 CPHF: iter = 1 rms(P) = 0.0045788397 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0021422380 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0003463289 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000359508 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000076701 eps = 0.0000000100 CPHF: iter = 6 rms(P) = 0.0000010751 eps = 0.0000000100 CPHF: iter = 7 rms(P) = 0.0000000778 eps = 0.0000000100 CPHF: iter = 8 rms(P) = 0.0000000075 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.0000010795 2 H -0.0000009119 -0.0000000000 0.0000005398 3 H 0.0000009119 0.0000000000 0.0000005398 Max Gradient : 0.0000010795 0.0001000000 yes Max Displacement : 0.0000019382 0.0001000000 yes Gradient*Displace: 0.0000000000 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -76.2828958478 MBPT2: Function Parameters: value_accuracy = 8.247580e-07 (1.000000e-06) (computed) gradient_accuracy = 0.000000e+00 (4.622720e-08) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) 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 0.3993894871] 2 H [ 0.7465910399 0.0000000000 -0.1996947435] 3 H [ -0.7465910399 0.0000000000 -0.1996947435] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.95724 1 2 O-H STRE s2 0.95724 1 3 O-H Bends: BEND b1 102.51106 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 = 8.247580e-09 (1.000000e-08) (computed) 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 0.3993894871] 2 H [ 0.7465910399 0.0000000000 -0.1996947435] 3 H [ -0.7465910399 0.0000000000 -0.1996947435] } ) 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 "h2o_mp2006311gssc1opt.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 6.41 6.90 calc: 6.26 6.76 mp2-mem: 6.22 6.72 Laj: 0.39 0.47 make_gmat for Laj: 0.35 0.43 gmat: 0.35 0.43 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.16 0.13 make_gmat for Wkj: 0.08 0.07 gmat: 0.08 0.07 cphf: 0.56 0.61 gmat: 0.52 0.57 hcore contrib.: 0.10 0.10 mp2 passes: 2.29 2.36 1. q.b.t.: 0.01 0.03 2. q.b.t.: 0.04 0.02 3. q.t.: 0.03 0.03 3.qbt+4.qbt+non-sep contrib.: 1.15 1.22 4. q.t.: 0.02 0.02 Pab and Wab: 0.07 0.08 Pkj and Wkj: 0.02 0.02 Waj and Laj: 0.03 0.02 compute ecorr: 0.02 0.01 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.90 0.91 overlap contrib.: 0.04 0.03 sep 2PDM contrib.: 0.75 0.98 vector: 1.30 1.39 density: 0.00 0.02 evals: 0.08 0.08 extrap: 0.08 0.08 fock: 0.94 1.02 accum: 0.00 0.00 ao_gmat: 0.88 0.98 start thread: 0.87 0.86 stop thread: 0.00 0.10 init pmax: 0.00 0.00 local data: 0.03 0.01 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.02 0.02 vector: 0.02 0.02 density: 0.01 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.00 0.01 accum: 0.00 0.00 ao_gmat: 0.00 0.01 start thread: 0.00 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 input: 0.14 0.14 End Time: Sat Apr 6 13:33:57 2002