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 13:35:19 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 docc = [ 5 ] nbasis = 7 CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 7 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 Molecular formula H2O MPQC options: matrixkit = filename = h2ofrq_mp200sto3gc2vfrq restart_file = h2ofrq_mp200sto3gc2vfrq.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: 840 Bytes Total memory used per node: 24200 Bytes Memory required for one pass: 24200 Bytes Minimum memory required: 8968 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 Using symmetric orthogonalization. n(SO): 7 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 Starting from core Hamiltonian guess 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 nuclear repulsion energy = 9.1571164588 733 integrals iter 1 energy = -74.9607024827 delta = 7.72168e-01 733 integrals iter 2 energy = -74.9607024827 delta = 6.14966e-10 HOMO is 5 A = -0.386942 LUMO is 6 A = 0.592900 total scf energy = -74.9607024827 Memory used for integral intermediates: 31876 Bytes Memory used for integral storage: 15972802 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. Largest first order coefficients (unique): 1 -0.05481866 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03186323 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.03140095 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03056878 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02802046 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02720709 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02397865 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02153057 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01973867 5 A 5 A -> 6 A 6 A (+-+-) 10 -0.01868584 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.960702482710 MP2 correlation energy [au]: -0.035043444833 MP2 energy [au]: -74.995745927543 Value of the MolecularEnergy: -74.9957459275 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): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 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 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 733 integrals iter 1 energy = -74.9607024827 delta = 7.72168e-01 733 integrals iter 2 energy = -74.9607024827 delta = 3.09484e-11 HOMO is 5 A = -0.386942 LUMO is 6 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 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03186323 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.03140095 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03056878 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02802046 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02720709 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02397865 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02153057 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01973867 5 A 5 A -> 6 A 6 A (+-+-) 10 -0.01868584 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.960702482710 MP2 correlation energy [au]: -0.035043444832 MP2 energy [au]: -74.995745927541 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 4 A -> 6 A 2 0.00267857 3 A -> 7 A 3 0.00092097 2 A -> 6 A 4 0.00000367 1 A -> 6 A 5 0.00000000 3 A -> 6 A 6 -0.00000000 4 A -> 7 A 7 -0.00000000 2 A -> 7 A 8 0.00000000 1 A -> 7 A 9 0.00000000 5 A -> 6 A 10 0.00000000 5 A -> 7 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 -0.1043510724 2 H -0.0273216636 0.0000000000 0.0521755362 3 H 0.0273216636 0.0000000000 0.0521755362 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): 7 Maximum orthogonalization residual = 1.90902 Minimum orthogonalization residual = 0.346604 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 = 9.1315880753 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90902 Minimum orthogonalization residual = 0.346604 733 integrals iter 1 energy = -74.9614609243 delta = 7.71653e-01 733 integrals iter 2 energy = -74.9614844142 delta = 2.31284e-03 733 integrals iter 3 energy = -74.9614880008 delta = 9.87747e-04 733 integrals iter 4 energy = -74.9614883692 delta = 3.82748e-04 733 integrals iter 5 energy = -74.9614883754 delta = 4.11302e-05 733 integrals iter 6 energy = -74.9614883755 delta = 4.14321e-06 733 integrals iter 7 energy = -74.9614883755 delta = 1.12944e-09 HOMO is 5 A = -0.387349 LUMO is 6 A = 0.591518 total scf energy = -74.9614883755 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 -0.05525464 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03231683 4 A 4 A -> 6 A 6 A (+-+-) 3 0.03186682 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03052551 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02825762 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02723349 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02397602 3 A 2 A -> 7 A 6 A (+-+-) 8 0.02151386 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01970058 5 A 5 A -> 6 A 6 A (+-+-) 10 0.01881837 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.961488375502 MP2 correlation energy [au]: -0.035361298306 MP2 energy [au]: -74.996849673808 D1(MP2) = 0.00622787 S2 matrix 1-norm = 0.00703426 S2 matrix inf-norm = 0.00616782 S2 diagnostic = 0.00214636 Largest S2 values (unique determinants): 1 -0.00616782 4 A -> 6 A 2 0.00269854 3 A -> 7 A 3 0.00086273 2 A -> 6 A 4 0.00000371 1 A -> 6 A 5 -0.00000000 2 A -> 7 A 6 0.00000000 4 A -> 7 A 7 -0.00000000 3 A -> 6 A 8 -0.00000000 5 A -> 6 A 9 -0.00000000 1 A -> 7 A 10 -0.00000000 5 A -> 7 A D2(MP1) = 0.07957792 CPHF: iter = 1 rms(P) = 0.0027535775 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0001551833 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000005838 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 -0.0000000000 -0.0986811215 2 H -0.0252418409 -0.0000000000 0.0493405607 3 H 0.0252418409 0.0000000000 0.0493405607 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): 7 Maximum orthogonalization residual = 1.91565 Minimum orthogonalization residual = 0.342287 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 = 9.1948760979 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.91565 Minimum orthogonalization residual = 0.342287 733 integrals iter 1 energy = -74.9601887271 delta = 7.73561e-01 733 integrals iter 2 energy = -74.9602556469 delta = 3.86138e-03 733 integrals iter 3 energy = -74.9602631504 delta = 1.39208e-03 733 integrals iter 4 energy = -74.9602640485 delta = 5.98388e-04 733 integrals iter 5 energy = -74.9602640715 delta = 8.17901e-05 733 integrals iter 6 energy = -74.9602640718 delta = 9.62819e-06 733 integrals iter 7 energy = -74.9602640718 delta = 2.88662e-09 HOMO is 5 A = -0.387285 LUMO is 6 A = 0.597039 total scf energy = -74.9602640718 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 -0.05451007 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03140777 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.03102120 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03032835 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02788955 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02716857 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02393160 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02141407 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01971157 5 A 5 A -> 6 A 6 A (+-+-) 10 -0.01847560 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.960264071825 MP2 correlation energy [au]: -0.034736805227 MP2 energy [au]: -74.995000877052 D1(MP2) = 0.00610159 S2 matrix 1-norm = 0.00697130 S2 matrix inf-norm = 0.00602899 S2 diagnostic = 0.00210586 Largest S2 values (unique determinants): 1 0.00602899 4 A -> 6 A 2 0.00266781 3 A -> 7 A 3 0.00093847 2 A -> 6 A 4 0.00000385 1 A -> 6 A 5 0.00000000 4 A -> 7 A 6 -0.00000000 3 A -> 6 A 7 0.00000000 2 A -> 7 A 8 -0.00000000 5 A -> 6 A 9 -0.00000000 5 A -> 7 A 10 0.00000000 1 A -> 7 A D2(MP1) = 0.07844626 CPHF: iter = 1 rms(P) = 0.0026713377 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0001412116 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000006060 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O -0.0000000000 0.0000000000 -0.1097546591 2 H -0.0318355236 0.0000000000 0.0548773296 3 H 0.0318355236 -0.0000000000 0.0548773296 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): 7 Maximum orthogonalization residual = 1.91174 Minimum orthogonalization residual = 0.343204 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 = 9.1824897339 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.91174 Minimum orthogonalization residual = 0.343204 733 integrals iter 1 energy = -74.9598431101 delta = 7.72072e-01 733 integrals iter 2 energy = -74.9598500510 delta = 1.03154e-03 733 integrals iter 3 energy = -74.9598515143 delta = 6.35991e-04 733 integrals iter 4 energy = -74.9598515804 delta = 1.76827e-04 733 integrals iter 5 energy = -74.9598515806 delta = 4.75593e-06 733 integrals iter 6 energy = -74.9598515806 delta = 9.71159e-07 HOMO is 5 A = -0.386525 LUMO is 6 A = 0.594228 total scf energy = -74.9598515806 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 -0.05438910 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03141784 4 A 4 A -> 6 A 6 A (+-+-) 3 -0.03093881 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03061369 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02778221 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02718083 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02398173 3 A 2 A -> 7 A 6 A (+-+-) 8 -0.02154554 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01977863 5 A 5 A -> 6 A 6 A (+-+-) 10 -0.01855307 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.959851580593 MP2 correlation energy [au]: -0.034731589979 MP2 energy [au]: -74.994583170572 D1(MP2) = 0.00616221 S2 matrix 1-norm = 0.00706611 S2 matrix inf-norm = 0.00608403 S2 diagnostic = 0.00212244 Largest S2 values (unique determinants): 1 0.00608403 4 A -> 6 A 2 0.00265983 3 A -> 7 A 3 0.00097844 2 A -> 6 A 4 0.00000364 1 A -> 6 A 5 -0.00000000 2 A -> 7 A 6 -0.00000000 4 A -> 7 A 7 -0.00000000 3 A -> 6 A 8 -0.00000000 1 A -> 7 A 9 -0.00000000 5 A -> 6 A 10 -0.00000000 5 A -> 7 A D2(MP1) = 0.07833447 CPHF: iter = 1 rms(P) = 0.0026966362 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0001374904 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000006215 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 0.0000000000 -0.1099682554 2 H -0.0294414039 0.0000000000 0.0549841277 3 H 0.0294414039 -0.0000000000 0.0549841277 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): 7 Maximum orthogonalization residual = 1.90517 Minimum orthogonalization residual = 0.347488 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 = 9.1196611049 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.90517 Minimum orthogonalization residual = 0.347488 733 integrals iter 1 energy = -74.9609852664 delta = 7.70825e-01 733 integrals iter 2 energy = -74.9610517783 delta = 3.81349e-03 733 integrals iter 3 energy = -74.9610593107 delta = 1.38253e-03 733 integrals iter 4 energy = -74.9610602318 delta = 6.03658e-04 733 integrals iter 5 energy = -74.9610602558 delta = 8.29099e-05 733 integrals iter 6 energy = -74.9610602562 delta = 1.01458e-05 733 integrals iter 7 energy = -74.9610602562 delta = 3.36368e-09 HOMO is 5 A = -0.386611 LUMO is 6 A = 0.588782 total scf energy = -74.9610602562 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 -0.05512919 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03232375 4 A 4 A -> 6 A 6 A (+-+-) 3 0.03178345 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03081010 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02815208 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02724500 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02402464 3 A 2 A -> 7 A 6 A (+-+-) 8 0.02164601 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01976540 5 A 5 A -> 6 A 6 A (+-+-) 10 0.01889728 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.961060256181 MP2 correlation energy [au]: -0.035352779258 MP2 energy [au]: -74.996413035439 D1(MP2) = 0.00628852 S2 matrix 1-norm = 0.00712984 S2 matrix inf-norm = 0.00622335 S2 diagnostic = 0.00216280 Largest S2 values (unique determinants): 1 -0.00622335 4 A -> 6 A 2 0.00268918 3 A -> 7 A 3 0.00090299 2 A -> 6 A 4 0.00000350 1 A -> 6 A 5 -0.00000000 3 A -> 6 A 6 -0.00000000 2 A -> 7 A 7 0.00000000 4 A -> 7 A 8 -0.00000000 1 A -> 7 A 9 -0.00000000 5 A -> 6 A 10 -0.00000000 5 A -> 7 A D2(MP1) = 0.07946272 CPHF: iter = 1 rms(P) = 0.0027787754 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0001513162 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000005998 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0000000000 -0.0000000000 -0.0990817341 2 H -0.0229108151 -0.0000000000 0.0495408671 3 H 0.0229108151 0.0000000000 0.0495408671 Beginning displacement 5: Displacement is B1 in c2v. Using point group c1 for displaced molecule. Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.91043 Minimum orthogonalization residual = 0.34465 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 = 9.1574031199 Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.91043 Minimum orthogonalization residual = 0.34465 733 integrals iter 1 energy = -74.9605659058 delta = 7.72807e-01 733 integrals iter 2 energy = -74.9606082911 delta = 2.21079e-03 733 integrals iter 3 energy = -74.9606103086 delta = 5.65937e-04 733 integrals iter 4 energy = -74.9606104321 delta = 1.91022e-04 733 integrals iter 5 energy = -74.9606104374 delta = 4.10939e-05 733 integrals iter 6 energy = -74.9606104375 delta = 6.11870e-06 732 integrals iter 7 energy = -74.9606104382 delta = 6.92936e-07 733 integrals iter 8 energy = -74.9606104375 delta = 1.30835e-07 733 integrals iter 9 energy = -74.9606104375 delta = 1.92037e-08 HOMO is 5 A = -0.386950 LUMO is 6 A = 0.592685 total scf energy = -74.9606104375 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 -0.05475320 3 A 3 A -> 7 A 7 A (+-+-) 2 -0.03191063 4 A 4 A -> 6 A 6 A (+-+-) 3 0.03132712 4 A 3 A -> 6 A 7 A (+-+-) 4 -0.03063031 3 A 3 A -> 6 A 6 A (+-+-) 5 -0.02798486 4 A 4 A -> 7 A 7 A (+-+-) 6 -0.02718277 2 A 2 A -> 6 A 6 A (+-+-) 7 -0.02391996 3 A 2 A -> 7 A 6 A (+-+-) 8 0.02149092 4 A 2 A -> 6 A 6 A (+-+-) 9 -0.01972952 5 A 5 A -> 6 A 6 A (+-+-) 10 0.01861244 4 A 3 A -> 7 A 6 A (+-+-) RHF energy [au]: -74.960610437492 MP2 correlation energy [au]: -0.035045434918 MP2 energy [au]: -74.995655872410 D1(MP2) = 0.00619589 S2 matrix 1-norm = 0.00717318 S2 matrix inf-norm = 0.00627454 S2 diagnostic = 0.00213451 Largest S2 values (unique determinants): 1 -0.00612499 4 A -> 6 A 2 0.00267574 3 A -> 7 A 3 0.00091926 2 A -> 6 A 4 0.00014956 4 A -> 7 A 5 0.00012527 3 A -> 6 A 6 -0.00005611 2 A -> 7 A 7 0.00000367 1 A -> 6 A 8 -0.00000029 1 A -> 7 A 9 -0.00000000 5 A -> 6 A 10 -0.00000000 5 A -> 7 A D2(MP1) = 0.07925916 CPHF: iter = 1 rms(P) = 0.0027251223 eps = 0.0000000100 CPHF: iter = 2 rms(P) = 0.0001463810 eps = 0.0000000100 CPHF: iter = 3 rms(P) = 0.0000008719 eps = 0.0000000100 CPHF: iter = 4 rms(P) = 0.0000001435 eps = 0.0000000100 CPHF: iter = 5 rms(P) = 0.0000000047 eps = 0.0000000100 Total MP2 gradient [au]: 1 O 0.0134753140 -0.0000000000 -0.1045300546 2 H -0.0341559698 -0.0000000000 0.0573773454 3 H 0.0206806558 0.0000000000 0.0471527092 The external rank is 6 Frequencies (cm-1; negative is imaginary): A1 1 4345.41 2 1818.91 B1 3 4683.65 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 64.8853 15.5080 Evib(T) = 0.0034 0.0008 Erot(T) = 3.7185 0.8887 Etrans(T) = 3.7185 0.8887 PV(T) = 2.4790 0.5925 Total nonelectronic enthalpy: H_nonel(T) = 74.8045 17.8787 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) = 0.0125 0.0030 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 188.3918 45.0267 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 = 8.032971e-08 (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 = 7 nshell = 4 nprim = 12 name = "STO-3G" Reference Wavefunction: Function Parameters: value_accuracy = 8.032971e-10 (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 = 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 = [ 5 ] The following keywords in "h2ofrq_mp200sto3gc2vfrq.in" were ignored: mpqc:mole:reference:guess_wavefunction:multiplicity mpqc:mole:reference:multiplicity CPU Wall mpqc: 0.71 0.76 calc: 0.06 0.05 mp2-mem: 0.06 0.05 mp2 passes: 0.01 0.01 3. q.t.: 0.00 0.00 4. q.t.: 0.00 0.00 compute ecorr: 0.00 0.00 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.01 0.01 vector: 0.05 0.04 density: 0.00 0.00 evals: 0.01 0.00 extrap: 0.00 0.00 fock: 0.00 0.00 accum: 0.00 0.00 ao_gmat: 0.00 0.00 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 vector: 0.03 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 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: 0.51 0.57 mp2-mem: 0.50 0.55 Laj: 0.04 0.04 make_gmat for Laj: 0.02 0.02 gmat: 0.02 0.02 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.02 0.01 make_gmat for Wkj: 0.01 0.00 gmat: 0.01 0.00 cphf: 0.01 0.02 gmat: 0.00 0.01 hcore contrib.: 0.03 0.02 mp2 passes: 0.08 0.10 1. q.b.t.: 0.00 0.00 2. q.b.t.: 0.00 0.00 3. q.t.: 0.00 0.00 3.qbt+4.qbt+non-sep contrib.: 0.03 0.05 4. q.t.: 0.00 0.00 Pab and Wab: 0.00 0.00 Pkj and Wkj: 0.00 0.00 Waj and Laj: 0.00 0.00 compute ecorr: 0.00 0.00 divide (ia|jb)'s: 0.00 0.00 erep+1.qt+2.qt: 0.05 0.04 overlap contrib.: 0.00 0.01 sep 2PDM contrib.: 0.02 0.04 vector: 0.12 0.13 density: 0.01 0.01 evals: 0.01 0.01 extrap: 0.02 0.02 fock: 0.03 0.04 accum: 0.00 0.00 ao_gmat: 0.02 0.03 start thread: 0.02 0.02 stop thread: 0.00 0.00 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 input: 0.13 0.13 End Time: Sat Apr 6 13:35:20 2002