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 13:35:26 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 Molecular formula H2O MPQC options: matrixkit = filename = h2ofrq_scf6311gssc1optfrq restart_file = h2ofrq_scf6311gssc1optfrq.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = yes write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-06 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 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 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 HOMO is 5 A = -0.497602 LUMO is 6 A = 0.150997 total scf energy = -76.0456769889 SCF::compute: gradient accuracy = 1.0000000e-04 Total Gradient: 1 O 0.0000000000 -0.0000000000 0.0142368409 2 H 0.0231234203 -0.0000000000 -0.0071184205 3 H -0.0231234203 0.0000000000 -0.0071184205 Max Gradient : 0.0231234203 0.0001000000 no Max Displacement : 0.0781181318 0.0001000000 no Gradient*Displace: 0.0036278335 0.0001000000 no taking step of size 0.103474 CLHF: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.3689983565] 2 H [ 0.7426375609 0.0000000000 -0.1844991782] 3 H [ -0.7426375609 0.0000000000 -0.1844991782] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 3.1427837e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.4976334040 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.58466 Minimum orthogonalization residual = 0.0161741 127292 integrals iter 1 energy = -76.0340970349 delta = 9.24310e-02 127292 integrals iter 2 energy = -76.0462906655 delta = 9.58553e-03 127292 integrals iter 3 energy = -76.0464927540 delta = 1.27619e-03 127292 integrals iter 4 energy = -76.0465035231 delta = 2.28297e-04 127292 integrals iter 5 energy = -76.0465047026 delta = 6.53829e-05 127291 integrals iter 6 energy = -76.0465049872 delta = 3.81337e-05 127292 integrals iter 7 energy = -76.0465049983 delta = 8.32543e-06 127292 integrals iter 8 energy = -76.0465049987 delta = 1.55190e-06 HOMO is 5 A = -0.501472 LUMO is 6 A = 0.154726 total scf energy = -76.0465049987 SCF::compute: gradient accuracy = 3.1427837e-05 Total Gradient: 1 O -0.0000000000 0.0000000000 -0.0229746839 2 H -0.0136695026 -0.0000000000 0.0114873420 3 H 0.0136695026 -0.0000000000 0.0114873420 Max Gradient : 0.0229746839 0.0001000000 no Max Displacement : 0.0186576097 0.0001000000 no Gradient*Displace: 0.0010005895 0.0001000000 no taking step of size 0.039784 CLHF: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 -0.0000000000 0.3765303055] 2 H [ 0.7525107435 0.0000000000 -0.1882651527] 3 H [ -0.7525107435 0.0000000000 -0.1882651527] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 2.0427764e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.3503989476 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54934 Minimum orthogonalization residual = 0.0170561 127291 integrals iter 1 energy = -76.0449228033 delta = 8.66066e-02 127292 integrals iter 2 energy = -76.0469516607 delta = 4.87048e-03 127291 integrals iter 3 energy = -76.0469930779 delta = 7.84335e-04 127292 integrals iter 4 energy = -76.0469963091 delta = 1.44699e-04 127291 integrals iter 5 energy = -76.0469968335 delta = 4.52050e-05 127291 integrals iter 6 energy = -76.0469969623 delta = 2.87539e-05 127292 integrals iter 7 energy = -76.0469969658 delta = 4.28621e-06 127291 integrals iter 8 energy = -76.0469969659 delta = 9.38308e-07 HOMO is 5 A = -0.500390 LUMO is 6 A = 0.152799 total scf energy = -76.0469969659 SCF::compute: gradient accuracy = 2.0427764e-05 Total Gradient: 1 O 0.0000000000 0.0000000000 -0.0017172802 2 H 0.0009892888 -0.0000000000 0.0008586401 3 H -0.0009892888 -0.0000000000 0.0008586401 Max Gradient : 0.0017172802 0.0001000000 no Max Displacement : 0.0050049478 0.0001000000 no Gradient*Displace: 0.0000216373 0.0001000000 yes taking step of size 0.009528 CLHF: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.3789409680] 2 H [ 0.7498622390 0.0000000000 -0.1894704840] 3 H [ -0.7498622390 0.0000000000 -0.1894704840] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 1.9905888e-08 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.3510379540 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.5547 Minimum orthogonalization residual = 0.016993 127291 integrals iter 1 energy = -76.0469396965 delta = 8.82719e-02 127292 integrals iter 2 energy = -76.0470093987 delta = 8.45311e-04 127292 integrals iter 3 energy = -76.0470108035 delta = 1.41582e-04 127292 integrals iter 4 energy = -76.0470108352 delta = 1.84081e-05 127292 integrals iter 5 energy = -76.0470108387 delta = 4.98810e-06 127292 integrals iter 6 energy = -76.0470108391 delta = 1.31745e-06 127292 integrals iter 7 energy = -76.0470108392 delta = 7.10003e-07 127292 integrals iter 8 energy = -76.0470108392 delta = 1.07469e-07 HOMO is 5 A = -0.500589 LUMO is 6 A = 0.152655 total scf energy = -76.0470108392 SCF::compute: gradient accuracy = 1.9905888e-06 Total Gradient: 1 O -0.0000000000 0.0000000000 -0.0004822524 2 H 0.0002793727 0.0000000000 0.0002411262 3 H -0.0002793727 -0.0000000000 0.0002411262 Max Gradient : 0.0004822524 0.0001000000 no Max Displacement : 0.0019723698 0.0001000000 no Gradient*Displace: 0.0000023930 0.0001000000 yes taking step of size 0.003740 CLHF: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0000000000 -0.0000000000 0.3798853532] 2 H [ 0.7488185057 0.0000000000 -0.1899426766] 3 H [ -0.7488185057 0.0000000000 -0.1899426766] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 5.6037762e-09 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.3512849433 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.55682 Minimum orthogonalization residual = 0.0169694 127292 integrals iter 1 energy = -76.0470010674 delta = 8.84270e-02 127292 integrals iter 2 energy = -76.0470118055 delta = 3.33361e-04 127292 integrals iter 3 energy = -76.0470120224 delta = 5.56762e-05 127292 integrals iter 4 energy = -76.0470120273 delta = 7.26934e-06 127292 integrals iter 5 energy = -76.0470120278 delta = 1.87766e-06 127292 integrals iter 6 energy = -76.0470120279 delta = 5.83048e-07 127292 integrals iter 7 energy = -76.0470120279 delta = 2.82971e-07 127292 integrals iter 8 energy = -76.0470120279 delta = 4.29107e-08 127292 integrals iter 9 energy = -76.0470120279 delta = 6.94015e-09 HOMO is 5 A = -0.500667 LUMO is 6 A = 0.152598 total scf energy = -76.0470120279 SCF::compute: gradient accuracy = 5.6037762e-07 Total Gradient: 1 O 0.0000000000 0.0000000000 0.0000028297 2 H -0.0000022738 -0.0000000000 -0.0000014149 3 H 0.0000022738 -0.0000000000 -0.0000014149 Max Gradient : 0.0000028297 0.0001000000 yes Max Displacement : 0.0000139939 0.0001000000 yes Gradient*Displace: 0.0000000001 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -76.0470120279 The external rank is 6 Computing molecular hessian from 7 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 A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.3512849433 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.55682 Minimum orthogonalization residual = 0.0169694 127292 integrals iter 1 energy = -76.0470120279 delta = 8.85180e-02 127292 integrals iter 2 energy = -76.0470120279 delta = 2.05094e-10 HOMO is 5 A = -0.500667 LUMO is 6 A = 0.152598 total scf energy = -76.0470120279 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0000000000 0.0000000000 0.0000028300 2 H -0.0000022737 -0.0000000000 -0.0000014150 3 H 0.0000022737 0.0000000000 -0.0000014150 Beginning displacement 1: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.3622892410 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.56465 Minimum orthogonalization residual = 0.0168492 127292 integrals iter 1 energy = -76.0469162812 delta = 8.84791e-02 127292 integrals iter 2 energy = -76.0469977789 delta = 6.78909e-04 127292 integrals iter 3 energy = -76.0469992126 delta = 1.05716e-04 127292 integrals iter 4 energy = -76.0469992487 delta = 1.73347e-05 127292 integrals iter 5 energy = -76.0469992525 delta = 3.05347e-06 127291 integrals iter 6 energy = -76.0469992534 delta = 1.93337e-06 127292 integrals iter 7 energy = -76.0469992534 delta = 6.22495e-07 127292 integrals iter 8 energy = -76.0469992535 delta = 1.25982e-07 HOMO is 5 A = -0.500935 LUMO is 6 A = 0.152592 total scf energy = -76.0469992535 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0020878084 0.0000000000 -0.0002642848 2 H -0.0027539366 -0.0000000000 0.0009334081 3 H 0.0006661282 -0.0000000000 -0.0006691233 Beginning displacement 2: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.3113684114 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.55033 Minimum orthogonalization residual = 0.0171833 127291 integrals iter 1 energy = -76.0465745980 delta = 8.79803e-02 127292 integrals iter 2 energy = -76.0469491330 delta = 1.71647e-03 127291 integrals iter 3 energy = -76.0469561785 delta = 2.68014e-04 127292 integrals iter 4 energy = -76.0469567171 delta = 5.00212e-05 127291 integrals iter 5 energy = -76.0469567947 delta = 1.56889e-05 127291 integrals iter 6 energy = -76.0469568143 delta = 9.86823e-06 127292 integrals iter 7 energy = -76.0469568149 delta = 1.78231e-06 127291 integrals iter 8 energy = -76.0469568150 delta = 3.48540e-07 HOMO is 5 A = -0.500502 LUMO is 6 A = 0.151961 total scf energy = -76.0469568150 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0048931877 0.0000000000 0.0063811155 2 H 0.0057919239 -0.0000000000 -0.0050585663 3 H -0.0008987361 -0.0000000000 -0.0013225492 Beginning displacement 3: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.3759239248 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.56213 Minimum orthogonalization residual = 0.016819 127292 integrals iter 1 energy = -76.0464054802 delta = 8.96777e-02 127292 integrals iter 2 energy = -76.0469317353 delta = 2.86496e-03 127291 integrals iter 3 energy = -76.0469431136 delta = 4.47573e-04 127292 integrals iter 4 energy = -76.0469439546 delta = 7.63831e-05 127292 integrals iter 5 energy = -76.0469440652 delta = 2.23372e-05 127292 integrals iter 6 energy = -76.0469440930 delta = 1.30054e-05 127292 integrals iter 7 energy = -76.0469440939 delta = 2.15552e-06 127292 integrals iter 8 energy = -76.0469440939 delta = 4.89275e-07 HOMO is 5 A = -0.500823 LUMO is 6 A = 0.152932 total scf energy = -76.0469440939 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0094170567 0.0000000000 -0.0037443008 2 H 0.0023654755 -0.0000000000 -0.0017113718 3 H 0.0070515812 -0.0000000000 0.0054556726 Beginning displacement 4: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.3401595937 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.54899 Minimum orthogonalization residual = 0.0170946 127291 integrals iter 1 energy = -76.0467079493 delta = 8.81940e-02 127292 integrals iter 2 energy = -76.0469940724 delta = 1.18270e-03 127291 integrals iter 3 energy = -76.0469989762 delta = 1.77885e-04 127292 integrals iter 4 energy = -76.0469992991 delta = 3.35050e-05 127291 integrals iter 5 energy = -76.0469993410 delta = 9.99186e-06 127290 integrals iter 6 energy = -76.0469993517 delta = 6.24586e-06 127292 integrals iter 7 energy = -76.0469993522 delta = 1.54280e-06 127291 integrals iter 8 energy = -76.0469993522 delta = 2.51543e-07 HOMO is 5 A = -0.500397 LUMO is 6 A = 0.152598 total scf energy = -76.0469993522 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0020812116 0.0000000000 0.0002564931 2 H 0.0027401032 -0.0000000000 -0.0009132925 3 H -0.0006588916 -0.0000000000 0.0006567993 Beginning displacement 5: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.3915458318 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.5633 Minimum orthogonalization residual = 0.016756 127292 integrals iter 1 energy = -76.0465656282 delta = 8.91338e-02 127292 integrals iter 2 energy = -76.0469477394 delta = 1.81870e-03 127291 integrals iter 3 energy = -76.0469547698 delta = 2.74543e-04 127292 integrals iter 4 energy = -76.0469552912 delta = 4.97667e-05 127292 integrals iter 5 energy = -76.0469553577 delta = 1.48610e-05 127292 integrals iter 6 energy = -76.0469553746 delta = 9.17595e-06 127292 integrals iter 7 energy = -76.0469553751 delta = 1.70860e-06 127292 integrals iter 8 energy = -76.0469553752 delta = 3.36683e-07 HOMO is 5 A = -0.500838 LUMO is 6 A = 0.153226 total scf energy = -76.0469553752 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0052081550 0.0000000000 -0.0065575082 2 H -0.0061078816 0.0000000000 0.0052533886 3 H 0.0008997266 -0.0000000000 0.0013041196 Beginning displacement 6: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.3271963890 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.55153 Minimum orthogonalization residual = 0.0171073 127291 integrals iter 1 energy = -76.0464146684 delta = 8.75243e-02 127292 integrals iter 2 energy = -76.0469336621 delta = 2.69982e-03 127290 integrals iter 3 energy = -76.0469450694 delta = 4.39700e-04 127292 integrals iter 4 energy = -76.0469459284 delta = 7.59811e-05 127291 integrals iter 5 energy = -76.0469460543 delta = 2.30604e-05 127291 integrals iter 6 energy = -76.0469460870 delta = 1.42279e-05 127292 integrals iter 7 energy = -76.0469460880 delta = 2.23758e-06 127291 integrals iter 8 energy = -76.0469460880 delta = 4.99054e-07 HOMO is 5 A = -0.500519 LUMO is 6 A = 0.152243 total scf energy = -76.0469460880 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0090954611 0.0000000000 0.0034348825 2 H -0.0023849740 -0.0000000000 0.0017432416 3 H -0.0067104870 -0.0000000000 -0.0051781241 The external rank is 6 Frequencies (cm-1; negative is imaginary): A 1 4238.01 2 4142.71 3 1750.87 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 60.6004 14.4838 Evib(T) = 0.0045 0.0011 Erot(T) = 3.7185 0.8887 Etrans(T) = 3.7185 0.8887 PV(T) = 2.4790 0.5925 Total nonelectronic enthalpy: H_nonel(T) = 70.5208 16.8549 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) = 49.0096 11.7136 S_vib(T) = 0.0168 0.0040 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 193.8284 46.3261 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 0.58124, 1.13023, 1.71148 Point group: c1 Order of point group: 1 Rotational symmetry number: 1 Rotational temperatures (K): 41.7283, 21.4595, 14.1715 Electronic degeneracy: 1 Function Parameters: value_accuracy = 6.501115e-08 (1.000000e-07) gradient_accuracy = 6.501115e-06 (5.603776e-07) 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 0.3798853532] 2 H [ 0.7488185057 0.0000000000 -0.1899426766] 3 H [ -0.7488185057 0.0000000000 -0.1899426766] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.94097 1 2 O-H STRE s2 0.94097 1 3 O-H Bends: BEND b1 105.45995 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**" SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.3512849433 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.55682 Minimum orthogonalization residual = 0.0169694 127292 integrals iter 1 energy = -76.0467172201 delta = 8.89119e-02 127292 integrals iter 2 energy = -76.0470061988 delta = 1.39781e-03 127292 integrals iter 3 energy = -76.0470115495 delta = 2.17380e-04 127292 integrals iter 4 energy = -76.0470119691 delta = 3.87137e-05 127292 integrals iter 5 energy = -76.0470120179 delta = 1.17891e-05 127291 integrals iter 6 energy = -76.0470120274 delta = 5.92679e-06 127292 integrals iter 7 energy = -76.0470120279 delta = 1.50041e-06 127292 integrals iter 8 energy = -76.0470120279 delta = 2.81827e-07 HOMO is 5 A = -0.500667 LUMO is 6 A = 0.152598 total scf energy = -76.0470120279 Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 O -0.891932 3.729839 5.153844 0.008249 2 H 0.445966 0.551118 0.002917 3 H 0.445966 0.551118 0.002917 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_scf6311gssc1optfrq.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 6.44 7.20 NAO: 0.23 0.26 vector: 0.21 0.24 density: 0.02 0.00 evals: 0.01 0.01 extrap: 0.02 0.01 fock: 0.13 0.18 accum: 0.00 0.00 ao_gmat: 0.13 0.18 start thread: 0.13 0.16 stop thread: 0.00 0.02 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 calc: 2.60 2.92 compute gradient: 1.39 1.60 nuc rep: 0.00 0.00 one electron gradient: 0.10 0.10 overlap gradient: 0.04 0.03 two electron gradient: 1.25 1.46 contribution: 0.74 0.94 start thread: 0.74 0.74 stop thread: 0.00 0.19 setup: 0.51 0.52 vector: 1.18 1.30 density: 0.01 0.02 evals: 0.08 0.08 extrap: 0.07 0.07 fock: 0.84 0.94 accum: 0.00 0.00 ao_gmat: 0.81 0.91 start thread: 0.80 0.80 stop thread: 0.00 0.10 init pmax: 0.00 0.00 local data: 0.02 0.01 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.01 0.02 vector: 0.01 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: 0.00 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 hessian: 3.47 3.87 compute gradient: 1.97 2.24 nuc rep: 0.00 0.00 one electron gradient: 0.14 0.14 overlap gradient: 0.06 0.05 two electron gradient: 1.77 2.05 contribution: 1.04 1.32 start thread: 1.04 1.04 stop thread: 0.00 0.27 setup: 0.73 0.73 vector: 1.49 1.62 density: 0.03 0.02 evals: 0.08 0.09 extrap: 0.06 0.08 fock: 1.08 1.20 accum: 0.00 0.00 ao_gmat: 1.01 1.15 start thread: 1.00 1.01 stop thread: 0.00 0.13 init pmax: 0.00 0.00 local data: 0.02 0.01 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.03 0.02 input: 0.13 0.14 End Time: Sat Apr 6 13:35:33 2002