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 13:34:13 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/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): 4 3 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 docc = [ 3 2 ] nbasis = 7 CLSCF::init: total charge = 0 Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 Using guess wavefunction as starting vector SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1571164588 565 integrals iter 1 energy = -74.6468200575 delta = 7.47315e-01 565 integrals iter 2 energy = -74.9403205745 delta = 2.28186e-01 565 integrals iter 3 energy = -74.9595588694 delta = 6.73664e-02 565 integrals iter 4 energy = -74.9606496999 delta = 1.99313e-02 565 integrals iter 5 energy = -74.9607021286 delta = 4.63824e-03 565 integrals iter 6 energy = -74.9607024815 delta = 3.51696e-04 565 integrals iter 7 energy = -74.9607024827 delta = 2.28520e-05 HOMO is 2 B = -0.386942 LUMO is 4 A = 0.592900 total scf energy = -74.9607024827 docc = [ 3 2 ] nbasis = 7 Molecular formula H2O MPQC options: matrixkit = filename = h2o_mp200sto3gc2opt restart_file = h2o_mp200sto3gc2opt.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: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 9.1571164588 565 integrals iter 1 energy = -74.9607024827 delta = 7.73012e-01 565 integrals iter 2 energy = -74.9607024827 delta = 1.42038e-09 HOMO is 2 B = -0.386942 LUMO is 4 A = 0.592900 total scf energy = -74.9607024827 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 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), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.05481866 1 B 1 B -> 3 B 3 B (+-+-) 2 -0.03186323 3 A 3 A -> 4 A 4 A (+-+-) 3 0.03140095 3 A 1 B -> 4 A 3 B (+-+-) 4 -0.03056878 1 B 1 B -> 4 A 4 A (+-+-) 5 -0.02802046 3 A 3 A -> 3 B 3 B (+-+-) 6 -0.02720709 2 A 2 A -> 4 A 4 A (+-+-) 7 -0.02397865 1 B 2 A -> 3 B 4 A (+-+-) 8 0.02153057 3 A 2 A -> 4 A 4 A (+-+-) 9 -0.01973867 2 B 2 B -> 4 A 4 A (+-+-) 10 0.01868584 3 A 1 B -> 3 B 4 A (+-+-) RHF energy [au]: -74.960702482710 MP2 correlation energy [au]: -0.035043444838 MP2 energy [au]: -74.995745927548 D1(MP2) = 0.00619445 S2 matrix 1-norm = 0.00705024 S2 matrix inf-norm = 0.00612560 S2 diagnostic = 0.00213415 Largest S2 values (unique determinants): 1 -0.00612560 3 A -> 4 A 2 0.00267857 1 B -> 3 B 3 0.00092097 2 A -> 4 A 4 -0.00000367 1 A -> 4 A 5 -0.00000000 1 B -> 4 A 6 0.00000000 3 A -> 3 B 7 0.00000000 2 A -> 3 B 8 0.00000000 2 B -> 3 B 9 -0.00000000 1 A -> 3 B 10 0.00000000 2 B -> 4 A D2(MP1) = 0.07895280 CPHF: iter = 1 rms(P) = 0.0027245993 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0001461834 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000006031 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 -0.0000000000 -0.1043510726 2 H -0.0273216636 -0.0000000000 0.0521755363 3 H 0.0273216636 0.0000000000 0.0521755363 Max Gradient : 0.1043510726 0.0001000000 no Max Displacement : 0.1488884724 0.0001000000 no Gradient*Displace: 0.0238906107 0.0001000000 no taking step of size 0.273518 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.4481613363] 2 H [ 0.7896469989 -0.0000000000 -0.2240806681] 3 H [ -0.7896469989 -0.0000000000 -0.2240806681] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.85038 Minimum orthogonalization residual = 0.3942 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.4994987002 Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.85038 Minimum orthogonalization residual = 0.3942 565 integrals iter 1 energy = -74.9508187755 delta = 7.65136e-01 565 integrals iter 2 energy = -74.9599802803 delta = 4.29469e-02 565 integrals iter 3 energy = -74.9611553557 delta = 1.61259e-02 565 integrals iter 4 energy = -74.9613245098 delta = 7.93119e-03 565 integrals iter 5 energy = -74.9613299431 delta = 1.24077e-03 565 integrals iter 6 energy = -74.9613301112 delta = 2.44179e-04 565 integrals iter 7 energy = -74.9613301112 delta = 1.49221e-06 HOMO is 2 B = -0.391482 LUMO is 4 A = 0.539403 total scf energy = -74.9613301112 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 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), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.06536758 1 B 1 B -> 3 B 3 B (+-+-) 2 -0.04381986 3 A 3 A -> 4 A 4 A (+-+-) 3 0.04247479 3 A 1 B -> 4 A 3 B (+-+-) 4 -0.03283815 3 A 3 A -> 3 B 3 B (+-+-) 5 -0.03148362 1 B 1 B -> 4 A 4 A (+-+-) 6 -0.02786036 2 A 2 A -> 4 A 4 A (+-+-) 7 -0.02406719 1 B 2 A -> 3 B 4 A (+-+-) 8 0.02235936 3 A 1 B -> 3 B 4 A (+-+-) 9 0.02150448 3 A 2 A -> 4 A 4 A (+-+-) 10 -0.02011542 3 A 1 B -> 3 B 4 A (++++) RHF energy [au]: -74.961330111231 MP2 correlation energy [au]: -0.043544241430 MP2 energy [au]: -75.004874352662 D1(MP2) = 0.00745342 S2 matrix 1-norm = 0.00784567 S2 matrix inf-norm = 0.00744272 S2 diagnostic = 0.00258124 Largest S2 values (unique determinants): 1 -0.00744272 3 A -> 4 A 2 0.00332784 1 B -> 3 B 3 -0.00039919 2 A -> 4 A 4 -0.00000376 1 A -> 4 A 5 -0.00000000 1 B -> 4 A 6 0.00000000 2 A -> 3 B 7 0.00000000 2 B -> 3 B 8 -0.00000000 3 A -> 3 B 9 0.00000000 1 A -> 3 B 10 -0.00000000 2 B -> 4 A D2(MP1) = 0.09410996 CPHF: iter = 1 rms(P) = 0.0037342977 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0004164707 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000000711 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 0.0000000000 0.0198561224 2 H 0.0216675571 -0.0000000000 -0.0099280612 3 H -0.0216675571 0.0000000000 -0.0099280612 Max Gradient : 0.0216675571 0.0001000000 no Max Displacement : 0.0663291256 0.0001000000 no Gradient*Displace: 0.0026380642 0.0001000000 no taking step of size 0.080566 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.4523599771] 2 H [ 0.7545471347 -0.0000000000 -0.2261799886] 3 H [ -0.7545471347 -0.0000000000 -0.2261799886] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.88917 Minimum orthogonalization residual = 0.380095 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.6942610115 Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.88917 Minimum orthogonalization residual = 0.380095 565 integrals iter 1 energy = -74.9637391968 delta = 7.81590e-01 565 integrals iter 2 energy = -74.9640405302 delta = 6.52790e-03 565 integrals iter 3 energy = -74.9640586294 delta = 1.40686e-03 565 integrals iter 4 energy = -74.9640601200 delta = 5.30546e-04 565 integrals iter 5 energy = -74.9640602221 delta = 1.63375e-04 565 integrals iter 6 energy = -74.9640602311 delta = 6.47068e-05 565 integrals iter 7 energy = -74.9640602311 delta = 1.82214e-08 HOMO is 2 B = -0.393978 LUMO is 4 A = 0.563648 total scf energy = -74.9640602311 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 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), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.06422900 1 B 1 B -> 3 B 3 B (+-+-) 2 -0.04146946 3 A 3 A -> 4 A 4 A (+-+-) 3 0.04079456 3 A 1 B -> 4 A 3 B (+-+-) 4 -0.03244808 3 A 3 A -> 3 B 3 B (+-+-) 5 -0.02939765 1 B 1 B -> 4 A 4 A (+-+-) 6 -0.02775642 2 A 2 A -> 4 A 4 A (+-+-) 7 -0.02386669 1 B 2 A -> 3 B 4 A (+-+-) 8 0.02087254 3 A 1 B -> 3 B 4 A (+-+-) 9 0.02067151 3 A 2 A -> 4 A 4 A (+-+-) 10 -0.01992201 3 A 1 B -> 3 B 4 A (++++) RHF energy [au]: -74.964060231057 MP2 correlation energy [au]: -0.042013329983 MP2 energy [au]: -75.006073561040 D1(MP2) = 0.00682638 S2 matrix 1-norm = 0.00721903 S2 matrix inf-norm = 0.00681468 S2 diagnostic = 0.00241892 Largest S2 values (unique determinants): 1 -0.00681468 3 A -> 4 A 2 0.00345145 1 B -> 3 B 3 -0.00039943 2 A -> 4 A 4 -0.00000492 1 A -> 4 A 5 0.00000000 1 B -> 4 A 6 -0.00000000 2 A -> 3 B 7 0.00000000 2 B -> 3 B 8 0.00000000 3 A -> 3 B 9 -0.00000000 1 A -> 3 B 10 -0.00000000 2 B -> 4 A D2(MP1) = 0.09184844 CPHF: iter = 1 rms(P) = 0.0033350279 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0003843243 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000000415 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 0.0000000000 0.0051437290 2 H -0.0017318901 -0.0000000000 -0.0025718645 3 H 0.0017318901 0.0000000000 -0.0025718645 Max Gradient : 0.0051437290 0.0001000000 no Max Displacement : 0.0120367590 0.0001000000 no Gradient*Displace: 0.0001341252 0.0001000000 no taking step of size 0.022750 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.4460204515] 2 H [ 0.7609167137 -0.0000000000 -0.2230102257] 3 H [ -0.7609167137 -0.0000000000 -0.2230102257] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.88624 Minimum orthogonalization residual = 0.378909 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.7041635390 Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.88624 Minimum orthogonalization residual = 0.378909 565 integrals iter 1 energy = -74.9644790370 delta = 7.80018e-01 565 integrals iter 2 energy = -74.9645130048 delta = 2.60208e-03 565 integrals iter 3 energy = -74.9645209994 delta = 1.70492e-03 565 integrals iter 4 energy = -74.9645211824 delta = 2.62450e-04 565 integrals iter 5 energy = -74.9645211847 delta = 2.39471e-05 564 integrals iter 6 energy = -74.9645211849 delta = 2.55684e-06 565 integrals iter 7 energy = -74.9645211847 delta = 2.76153e-09 HOMO is 2 B = -0.393301 LUMO is 4 A = 0.563442 total scf energy = -74.9645211847 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 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), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.06361788 1 B 1 B -> 3 B 3 B (+-+-) 2 -0.04097219 3 A 3 A -> 4 A 4 A (+-+-) 3 0.04027476 3 A 1 B -> 4 A 3 B (+-+-) 4 -0.03218469 3 A 3 A -> 3 B 3 B (+-+-) 5 -0.02971002 1 B 1 B -> 4 A 4 A (+-+-) 6 -0.02772181 2 A 2 A -> 4 A 4 A (+-+-) 7 -0.02390237 1 B 2 A -> 3 B 4 A (+-+-) 8 0.02089459 3 A 1 B -> 3 B 4 A (+-+-) 9 0.02085036 3 A 2 A -> 4 A 4 A (+-+-) 10 -0.01938017 3 A 1 B -> 3 B 4 A (++++) RHF energy [au]: -74.964521184694 MP2 correlation energy [au]: -0.041614799018 MP2 energy [au]: -75.006135983711 D1(MP2) = 0.00684648 S2 matrix 1-norm = 0.00713651 S2 matrix inf-norm = 0.00684027 S2 diagnostic = 0.00240986 Largest S2 values (unique determinants): 1 -0.00684027 3 A -> 4 A 2 0.00334662 1 B -> 3 B 3 -0.00029155 2 A -> 4 A 4 -0.00000469 1 A -> 4 A 5 0.00000000 3 A -> 3 B 6 -0.00000000 1 B -> 4 A 7 0.00000000 2 B -> 3 B 8 0.00000000 2 A -> 3 B 9 -0.00000000 1 A -> 3 B 10 0.00000000 2 B -> 4 A D2(MP1) = 0.09111578 CPHF: iter = 1 rms(P) = 0.0033314085 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0003659506 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000000267 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 0.0000000000 -0.0005227566 2 H -0.0000161327 -0.0000000000 0.0002613783 3 H 0.0000161327 0.0000000000 0.0002613783 Max Gradient : 0.0005227566 0.0001000000 no Max Displacement : 0.0008612777 0.0001000000 no Gradient*Displace: 0.0000006595 0.0001000000 yes taking step of size 0.001516 MBPT2: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.4464762200] 2 H [ 0.7606568324 -0.0000000000 -0.2232381100] 3 H [ -0.7606568324 -0.0000000000 -0.2232381100] } ) Atomic Masses: 15.99491 1.00783 1.00783 Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.88621 Minimum orthogonalization residual = 0.379085 Entered memgrp based MP2 routine nproc = 1 Memory available per node: 32000000 Bytes Static memory used per node: 1736 Bytes Total memory used per node: 25096 Bytes Memory required for one pass: 25096 Bytes Minimum memory required: 9864 Bytes Batch size: 5 npass rest nbasis nshell nfuncmax 1 0 7 4 4 nocc nvir nfzc nfzv 5 2 0 0 SCF::compute: energy accuracy = 1.0000000e-08 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes nuclear repulsion energy = 8.7021675370 Using symmetric orthogonalization. n(SO): 4 3 Maximum orthogonalization residual = 1.88621 Minimum orthogonalization residual = 0.379085 565 integrals iter 1 energy = -74.9644822329 delta = 7.79167e-01 565 integrals iter 2 energy = -74.9644824367 delta = 2.08205e-04 565 integrals iter 3 energy = -74.9644824747 delta = 1.01751e-04 565 integrals iter 4 energy = -74.9644824781 delta = 3.67676e-05 565 integrals iter 5 energy = -74.9644824782 delta = 4.10000e-06 564 integrals iter 6 energy = -74.9644824778 delta = 5.04557e-07 HOMO is 2 B = -0.393337 LUMO is 4 A = 0.563311 total scf energy = -74.9644824778 Memory used for integral intermediates: 114844 Bytes Memory used for integral storage: 15931766 Bytes Size of global distributed array: 9800 Bytes Beginning pass 1 Begin loop over shells (erep, 1.+2. q.t.) working on shell pair ( 0 0), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 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), 20.0% complete working on shell pair ( 1 1), 40.0% complete working on shell pair ( 2 1), 60.0% complete working on shell pair ( 3 0), 80.0% complete working on shell pair ( 3 2), 100.0% complete End of third and fourth q.b.t. Done with pass 1 Largest first order coefficients (unique): 1 -0.06367087 1 B 1 B -> 3 B 3 B (+-+-) 2 -0.04102349 3 A 3 A -> 4 A 4 A (+-+-) 3 0.04032414 3 A 1 B -> 4 A 3 B (+-+-) 4 -0.03220711 3 A 3 A -> 3 B 3 B (+-+-) 5 -0.02969912 1 B 1 B -> 4 A 4 A (+-+-) 6 -0.02772497 2 A 2 A -> 4 A 4 A (+-+-) 7 -0.02390095 1 B 2 A -> 3 B 4 A (+-+-) 8 0.02090227 3 A 1 B -> 3 B 4 A (+-+-) 9 0.02084208 3 A 2 A -> 4 A 4 A (+-+-) 10 -0.01942186 3 A 1 B -> 3 B 4 A (++++) RHF energy [au]: -74.964482477843 MP2 correlation energy [au]: -0.041653832431 MP2 energy [au]: -75.006136310275 D1(MP2) = 0.00684862 S2 matrix 1-norm = 0.00714639 S2 matrix inf-norm = 0.00684206 S2 diagnostic = 0.00241141 Largest S2 values (unique determinants): 1 -0.00684206 3 A -> 4 A 2 0.00335344 1 B -> 3 B 3 -0.00029963 2 A -> 4 A 4 -0.00000470 1 A -> 4 A 5 0.00000000 2 A -> 3 B 6 0.00000000 2 B -> 3 B 7 -0.00000000 1 B -> 4 A 8 -0.00000000 3 A -> 3 B 9 0.00000000 1 A -> 3 B 10 0.00000000 2 B -> 4 A D2(MP1) = 0.09118486 CPHF: iter = 1 rms(P) = 0.0033340799 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0003675127 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000000215 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 0.0000000000 0.0000140351 2 H 0.0000126351 -0.0000000000 -0.0000070176 3 H -0.0000126351 0.0000000000 -0.0000070176 Max Gradient : 0.0000140351 0.0001000000 yes Max Displacement : 0.0000301391 0.0001000000 yes Gradient*Displace: 0.0000000009 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -75.0061363103 MBPT2: Function Parameters: value_accuracy = 2.890555e-09 (1.000000e-06) (computed) gradient_accuracy = 0.000000e+00 (4.289606e-07) (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 = c2 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.4464762200] 2 H [ 0.7606568324 -0.0000000000 -0.2232381100] 3 H [ -0.7606568324 -0.0000000000 -0.2232381100] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 1.01347 1 2 O-H STRE s2 1.01347 1 3 O-H Bends: BEND b1 97.27590 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 7 nshell = 4 nprim = 12 name = "STO-3G" Reference Wavefunction: Function Parameters: value_accuracy = 2.890555e-11 (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 = c2 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 0.0000000000 0.4464762200] 2 H [ 0.7606568324 -0.0000000000 -0.2232381100] 3 H [ -0.7606568324 -0.0000000000 -0.2232381100] } ) Atomic Masses: 15.99491 1.00783 1.00783 GaussianBasisSet: nbasis = 7 nshell = 4 nprim = 12 name = "STO-3G" SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 5 docc = [ 3 2 ] The following keywords in "h2o_mp200sto3gc2opt.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 0.73 0.75 calc: 0.57 0.58 mp2-mem: 0.55 0.55 Laj: 0.02 0.04 make_gmat for Laj: 0.01 0.03 gmat: 0.01 0.03 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.01 0.01 make_gmat for Wkj: 0.01 0.01 gmat: 0.01 0.01 cphf: 0.04 0.04 gmat: 0.03 0.03 hcore contrib.: 0.03 0.02 mp2 passes: 0.06 0.08 1. q.b.t.: 0.00 0.00 2. q.b.t.: 0.00 0.00 3. q.t.: 0.01 0.00 3.qbt+4.qbt+non-sep contrib.: 0.02 0.04 4. q.t.: 0.00 0.00 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.01 0.00 Waj and Laj: 0.01 0.00 compute ecorr: 0.00 0.00 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.01 0.04 overlap contrib.: 0.01 0.01 sep 2PDM contrib.: 0.04 0.03 vector: 0.17 0.16 density: 0.00 0.01 evals: 0.00 0.01 extrap: 0.06 0.02 fock: 0.05 0.07 accum: 0.00 0.00 ao_gmat: 0.03 0.03 start thread: 0.03 0.01 stop thread: 0.00 0.01 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.00 0.02 sum: 0.00 0.00 symm: 0.01 0.02 input: 0.16 0.17 vector: 0.03 0.03 density: 0.01 0.00 evals: 0.00 0.00 extrap: 0.01 0.00 fock: 0.00 0.02 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 0.01 End Time: Sat Apr 6 13:34:14 2002