MPQC: Massively Parallel Quantum Chemistry Version 2.3.1 Machine: i686-pc-linux-gnu User: heber@Atlas Start Time: Sat Apr 21 15:46:58 2012 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 1). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 1 Using IntegralV3 by default for molecular integrals evaluation Reading file /home/heber/install/share/mpqc/2.3.1/atominfo.kv. Reading file /home/heber/install/share/mpqc/2.3.1/basis/3-21g.kv. CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 17 Molecular formula CH4 MPQC options: matrixkit = filename = BondFragment05 restart_file = BondFragment05.ckpt restart = yes checkpoint = yes savestate = no do_energy = yes do_gradient = yes optimize = no write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-08 nuclear repulsion energy = 13.4351339107 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.01929 Minimum orthogonalization residual = 0.0337166 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.7763808688 delta = 1.97161e-01 14163 integrals iter 2 energy = -39.9543165850 delta = 6.50960e-02 14118 integrals iter 3 energy = -39.9740419017 delta = 2.35294e-02 14163 integrals iter 4 energy = -39.9766943539 delta = 4.61466e-03 14142 integrals iter 5 energy = -39.9767379195 delta = 1.46119e-03 14163 integrals iter 6 energy = -39.9767391880 delta = 2.30999e-04 14163 integrals iter 7 energy = -39.9767391933 delta = 1.67155e-05 14112 integrals iter 8 energy = -39.9767391941 delta = 1.76495e-06 14163 integrals iter 9 energy = -39.9767391934 delta = 9.76679e-08 HOMO is 5 A = -0.542925 LUMO is 6 A = 0.294768 total scf energy = -39.9767391934 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 H 0.0041535097 -0.0029462546 -0.0000000000 2 H 0.0000015820 0.0029443792 0.0041658271 3 H 0.0000015820 0.0029443792 -0.0041658271 4 H -0.0041892055 -0.0029738116 0.0000000000 5 C 0.0000325319 0.0000313078 0.0000000000 Value of the MolecularEnergy: -39.9767391934 Gradient of the MolecularEnergy: 1 0.0041535097 2 -0.0029462546 3 -0.0000000000 4 0.0000015820 5 0.0029443792 6 0.0041658271 7 0.0000015820 8 0.0029443792 9 -0.0041658271 10 -0.0041892055 11 -0.0029738116 12 0.0000000000 13 0.0000325319 14 0.0000313078 15 0.0000000000 The external rank is 6 Computing molecular hessian from 19 displacements: Starting at displacement: 0 Hessian options: displacement: 0.0100000000 bohr gradient_accuracy: 0.0000100000 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 nuclear repulsion energy = 13.4351339107 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0192898770 Minimum orthogonalization residual = 0.0337165503 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9767355158 delta = 2.05397e-01 14163 integrals iter 2 energy = -39.9767391931 delta = 1.86232e-06 14163 integrals iter 3 energy = -39.9767391933 delta = 8.54118e-07 14163 integrals iter 4 energy = -39.9767391933 delta = 2.56964e-07 14163 integrals iter 5 energy = -39.9767391934 delta = 2.19283e-07 14163 integrals iter 6 energy = -39.9767391934 delta = 1.28687e-07 14163 integrals iter 7 energy = -39.9767391934 delta = 4.06740e-07 HOMO is 5 A = -0.542925 LUMO is 6 A = 0.294768 total scf energy = -39.9767391934 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0041535102 -0.0029462549 -0.0000000000 2 H 0.0000015820 0.0029443795 0.0041658276 3 H 0.0000015820 0.0029443795 -0.0041658276 4 H -0.0041892060 -0.0029738119 -0.0000000000 5 C 0.0000325318 0.0000313077 0.0000000000 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 nuclear repulsion energy = 13.4301890770 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0179465459 Minimum orthogonalization residual = 0.0337584407 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9767109914 delta = 2.05365e-01 14163 integrals iter 2 energy = -39.9767136217 delta = 2.99229e-04 14152 integrals iter 3 energy = -39.9767138962 delta = 6.98322e-05 14163 integrals iter 4 energy = -39.9767139168 delta = 1.88046e-05 14139 integrals iter 5 energy = -39.9767139194 delta = 6.46438e-06 14121 integrals iter 6 energy = -39.9767139195 delta = 2.66959e-06 HOMO is 5 A = -0.542319 LUMO is 6 A = 0.294653 total scf energy = -39.9767139195 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0053370021 -0.0040422418 -0.0003906912 2 H -0.0005787283 0.0036622175 0.0046021639 3 H -0.0001664545 0.0023467624 -0.0031123112 4 H -0.0042739347 -0.0027624403 0.0000205681 5 C -0.0003178847 0.0007957022 -0.0011197295 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 nuclear repulsion energy = 13.4289073304 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0175885380 Minimum orthogonalization residual = 0.0337703997 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766974797 delta = 2.05388e-01 14163 integrals iter 2 energy = -39.9767066059 delta = 4.96539e-04 14139 integrals iter 3 energy = -39.9767076859 delta = 1.39236e-04 14118 integrals iter 4 energy = -39.9767077831 delta = 5.09896e-05 14163 integrals iter 5 energy = -39.9767077914 delta = 1.07680e-05 14118 integrals iter 6 energy = -39.9767077914 delta = 1.58045e-06 14163 integrals iter 7 energy = -39.9767077915 delta = 1.16124e-07 HOMO is 5 A = -0.541791 LUMO is 6 A = 0.294626 total scf energy = -39.9767077915 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0035775972 -0.0032301304 0.0001646957 2 H 0.0000481407 0.0034632205 0.0043669549 3 H -0.0004500538 0.0043367336 -0.0057663966 4 H -0.0032874390 -0.0027436098 -0.0003289390 5 C 0.0001117550 -0.0018262138 0.0015636849 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 nuclear repulsion energy = 13.4459305021 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0222356306 Minimum orthogonalization residual = 0.0336226689 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9766982251 delta = 2.05514e-01 14163 integrals iter 2 energy = -39.9767437981 delta = 8.59638e-04 14162 integrals iter 3 energy = -39.9767465394 delta = 2.51081e-04 14163 integrals iter 4 energy = -39.9767467919 delta = 7.24176e-05 14154 integrals iter 5 energy = -39.9767468240 delta = 3.05122e-05 14163 integrals iter 6 energy = -39.9767468250 delta = 6.76635e-06 14163 integrals iter 7 energy = -39.9767468250 delta = 2.07109e-07 HOMO is 5 A = -0.541439 LUMO is 6 A = 0.294996 total scf energy = -39.9767468250 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0041882484 -0.0028089989 0.0006093403 2 H 0.0001991226 0.0038885020 0.0060629053 3 H -0.0003602805 0.0015172915 -0.0020497798 4 H -0.0026791928 -0.0016267618 0.0000462725 5 C -0.0013478978 -0.0009700327 -0.0046687383 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 nuclear repulsion energy = 13.4537152533 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0243672819 Minimum orthogonalization residual = 0.0335555340 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9767579334 delta = 2.05454e-01 14163 integrals iter 2 energy = -39.9767789123 delta = 5.15893e-04 14162 integrals iter 3 energy = -39.9767799679 delta = 1.49580e-04 14163 integrals iter 4 energy = -39.9767800626 delta = 4.69601e-05 14157 integrals iter 5 energy = -39.9767800720 delta = 1.48766e-05 14163 integrals iter 6 energy = -39.9767800725 delta = 4.42961e-06 14163 integrals iter 7 energy = -39.9767800725 delta = 1.21086e-07 HOMO is 5 A = -0.542427 LUMO is 6 A = 0.295171 total scf energy = -39.9767800725 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0022045890 -0.0020209209 -0.0000674839 2 H -0.0001031503 0.0032798777 0.0042624006 3 H 0.0002095212 0.0018166518 -0.0020181086 4 H -0.0039247024 -0.0033170973 0.0002469223 5 C 0.0016137425 0.0002414887 -0.0024237304 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 nuclear repulsion energy = 13.4522792997 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0239823425 Minimum orthogonalization residual = 0.0335683710 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9767285630 delta = 2.05397e-01 14163 integrals iter 2 energy = -39.9767697785 delta = 7.78750e-04 14163 integrals iter 3 energy = -39.9767723126 delta = 2.42359e-04 14140 integrals iter 4 energy = -39.9767725529 delta = 9.40951e-05 14163 integrals iter 5 energy = -39.9767725505 delta = 1.15834e-05 14117 integrals iter 6 energy = -39.9767725506 delta = 1.85534e-06 14163 integrals iter 7 energy = -39.9767725507 delta = 1.70297e-07 HOMO is 5 A = -0.541703 LUMO is 6 A = 0.295141 total scf energy = -39.9767725507 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0034181276 -0.0020348895 -0.0002677935 2 H 0.0001951169 0.0020922726 0.0020324147 3 H -0.0001674804 0.0034342594 -0.0048223664 4 H -0.0032140062 -0.0019119276 -0.0006291877 5 C -0.0002317580 -0.0015797149 0.0036869330 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 nuclear repulsion energy = 13.4372595556 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0198721823 Minimum orthogonalization residual = 0.0336979683 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766953051 delta = 2.05304e-01 14163 integrals iter 2 energy = -39.9767189872 delta = 7.40842e-04 14156 integrals iter 3 energy = -39.9767207707 delta = 2.12623e-04 14163 integrals iter 4 energy = -39.9767209300 delta = 5.99169e-05 14146 integrals iter 5 energy = -39.9767209494 delta = 2.49257e-05 14163 integrals iter 6 energy = -39.9767209498 delta = 5.17092e-06 14163 integrals iter 7 energy = -39.9767209498 delta = 1.88777e-07 HOMO is 5 A = -0.541314 LUMO is 6 A = 0.294806 total scf energy = -39.9767209498 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0034505517 -0.0020035455 0.0000915498 2 H -0.0002166579 0.0037733863 0.0049123710 3 H 0.0002222722 0.0045289266 -0.0053520643 4 H -0.0024473880 -0.0013007232 0.0005237772 5 C -0.0010087780 -0.0049980442 -0.0001756338 Beginning displacement 7: 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 nuclear repulsion energy = 13.4240858593 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0162748807 Minimum orthogonalization residual = 0.0338122981 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766627235 delta = 2.05313e-01 14163 integrals iter 2 energy = -39.9766898827 delta = 7.68302e-04 14147 integrals iter 3 energy = -39.9766922234 delta = 2.23575e-04 14163 integrals iter 4 energy = -39.9766924368 delta = 7.10287e-05 14140 integrals iter 5 energy = -39.9766924597 delta = 2.38015e-05 14163 integrals iter 6 energy = -39.9766924605 delta = 6.38682e-06 14163 integrals iter 7 energy = -39.9766924605 delta = 1.97460e-07 HOMO is 5 A = -0.541740 LUMO is 6 A = 0.294520 total scf energy = -39.9766924605 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0055733513 -0.0037016346 0.0003843709 2 H 0.0004852115 0.0037336639 0.0046184221 3 H 0.0000905717 0.0029412974 -0.0031321051 4 H -0.0048704355 -0.0036137898 -0.0000097701 5 C -0.0012786990 0.0006404631 -0.0018609177 Beginning displacement 8: 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 nuclear repulsion energy = 13.4253825762 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0166107376 Minimum orthogonalization residual = 0.0338002757 Beginning iterations. Basis is 3-21G. 14122 integrals iter 1 energy = -39.9766349237 delta = 2.05407e-01 14163 integrals iter 2 energy = -39.9766696174 delta = 8.54997e-04 14146 integrals iter 3 energy = -39.9766727764 delta = 2.62374e-04 14127 integrals iter 4 energy = -39.9766730693 delta = 1.00372e-04 14163 integrals iter 5 energy = -39.9766730773 delta = 1.48856e-05 14112 integrals iter 6 energy = -39.9766730780 delta = 2.37896e-06 14163 integrals iter 7 energy = -39.9766730776 delta = 2.16767e-07 HOMO is 5 A = -0.541538 LUMO is 6 A = 0.294538 total scf energy = -39.9766730776 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0016531902 -0.0009632651 -0.0000736265 2 H -0.0001801320 0.0047191107 0.0063317893 3 H -0.0002716836 0.0034004924 -0.0047151765 4 H -0.0059377908 -0.0036688443 -0.0001696763 5 C 0.0047364161 -0.0034874936 -0.0013733100 Beginning displacement 9: 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 nuclear repulsion energy = 13.4399593862 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0206103507 Minimum orthogonalization residual = 0.0336742113 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766876539 delta = 2.05497e-01 14163 integrals iter 2 energy = -39.9767251399 delta = 8.14940e-04 14156 integrals iter 3 energy = -39.9767276481 delta = 2.34549e-04 14163 integrals iter 4 energy = -39.9767278732 delta = 6.95283e-05 14148 integrals iter 5 energy = -39.9767279000 delta = 2.65966e-05 14163 integrals iter 6 energy = -39.9767279010 delta = 6.69590e-06 14163 integrals iter 7 energy = -39.9767279010 delta = 1.86990e-07 HOMO is 5 A = -0.541212 LUMO is 6 A = 0.294864 total scf energy = -39.9767279010 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0028914812 -0.0024132455 0.0003539599 2 H -0.0004163749 0.0017165367 0.0026844176 3 H -0.0005897312 0.0027602818 -0.0036219768 4 H -0.0065246518 -0.0042646831 0.0001884416 5 C 0.0046392767 0.0022011101 0.0003951576 Beginning displacement 10: 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 nuclear repulsion energy = 13.4400676239 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0206487119 Minimum orthogonalization residual = 0.0336726547 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9767205596 delta = 2.05402e-01 14163 integrals iter 2 energy = -39.9767428589 delta = 6.76889e-04 14157 integrals iter 3 energy = -39.9767445439 delta = 2.04703e-04 14133 integrals iter 4 energy = -39.9767446894 delta = 7.32770e-05 14163 integrals iter 5 energy = -39.9767446859 delta = 1.05957e-05 14163 integrals iter 6 energy = -39.9767446859 delta = 4.95180e-07 14134 integrals iter 7 energy = -39.9767446859 delta = 1.17578e-07 HOMO is 5 A = -0.542747 LUMO is 6 A = 0.294871 total scf energy = -39.9767446859 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0029544588 -0.0018400453 0.0003910426 2 H 0.0005817024 0.0022247651 0.0037267084 3 H 0.0001705225 0.0035357206 -0.0052111521 4 H -0.0041056775 -0.0031849900 -0.0000210973 5 C 0.0003989937 -0.0007354504 0.0011144984 Beginning displacement 11: 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 nuclear repulsion energy = 13.4413650679 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0209955564 Minimum orthogonalization residual = 0.0336622380 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9767255267 delta = 2.05409e-01 14163 integrals iter 2 energy = -39.9767454458 delta = 4.97423e-04 14148 integrals iter 3 energy = -39.9767465312 delta = 1.40270e-04 14122 integrals iter 4 energy = -39.9767466314 delta = 5.14257e-05 14163 integrals iter 5 energy = -39.9767466332 delta = 9.80386e-06 14135 integrals iter 6 energy = -39.9767466334 delta = 2.21692e-06 14163 integrals iter 7 energy = -39.9767466334 delta = 1.01475e-07 HOMO is 5 A = -0.542300 LUMO is 6 A = 0.294900 total scf energy = -39.9767466334 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0047281617 -0.0026603618 -0.0001665577 2 H -0.0000450381 0.0024261802 0.0039651367 3 H 0.0004486638 0.0015300111 -0.0025322332 4 H -0.0050866685 -0.0032021475 0.0003318964 5 C -0.0000451190 0.0019063180 -0.0015982421 Beginning displacement 12: 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 nuclear repulsion energy = 13.4244215775 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0163528049 Minimum orthogonalization residual = 0.0338093619 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766449293 delta = 2.05289e-01 14163 integrals iter 2 energy = -39.9766761591 delta = 8.51251e-04 14148 integrals iter 3 energy = -39.9766788775 delta = 2.46963e-04 14163 integrals iter 4 energy = -39.9766791308 delta = 7.40320e-05 14143 integrals iter 5 energy = -39.9766791618 delta = 2.94804e-05 14163 integrals iter 6 energy = -39.9766791628 delta = 6.89252e-06 14163 integrals iter 7 energy = -39.9766791628 delta = 2.31940e-07 HOMO is 5 A = -0.541507 LUMO is 6 A = 0.294522 total scf energy = -39.9766791628 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0041263671 -0.0030903388 -0.0006095705 2 H -0.0001932101 0.0019671460 0.0022340009 3 H 0.0003664884 0.0043309480 -0.0062355916 4 H -0.0056719877 -0.0043048277 -0.0000534140 5 C 0.0013723423 0.0010970726 0.0046645752 Beginning displacement 13: 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 nuclear repulsion energy = 13.4166290380 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0142240735 Minimum orthogonalization residual = 0.0338774652 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766566793 delta = 2.05343e-01 14163 integrals iter 2 energy = -39.9766633048 delta = 5.13419e-04 14143 integrals iter 3 energy = -39.9766643557 delta = 1.48497e-04 14163 integrals iter 4 energy = -39.9766644491 delta = 4.76259e-05 14142 integrals iter 5 energy = -39.9766644582 delta = 1.41291e-05 14163 integrals iter 6 energy = -39.9766644586 delta = 4.49466e-06 14163 integrals iter 7 energy = -39.9766644586 delta = 1.50410e-07 HOMO is 5 A = -0.541535 LUMO is 6 A = 0.294354 total scf energy = -39.9766644586 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0060751904 -0.0038484544 0.0000659894 2 H 0.0001055194 0.0026092913 0.0040673662 3 H -0.0002078917 0.0040397180 -0.0062745127 4 H -0.0044535515 -0.0026336244 -0.0002458492 5 C -0.0015192665 -0.0001669305 0.0023870063 Beginning displacement 14: 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 nuclear repulsion energy = 13.4179484426 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0145927385 Minimum orthogonalization residual = 0.0338663937 Beginning iterations. Basis is 3-21G. 14122 integrals iter 1 energy = -39.9766386998 delta = 2.05404e-01 14163 integrals iter 2 energy = -39.9766619888 delta = 7.79893e-04 14144 integrals iter 3 energy = -39.9766645080 delta = 2.40974e-04 14125 integrals iter 4 energy = -39.9766647340 delta = 9.15864e-05 14163 integrals iter 5 energy = -39.9766647442 delta = 1.22259e-05 14119 integrals iter 6 energy = -39.9766647445 delta = 2.36889e-06 14163 integrals iter 7 energy = -39.9766647444 delta = 2.14260e-07 HOMO is 5 A = -0.541493 LUMO is 6 A = 0.294384 total scf energy = -39.9766647444 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0048827175 -0.0038577324 0.0002729280 2 H -0.0001936374 0.0037649401 0.0062759558 3 H 0.0001687621 0.0024453578 -0.0034954570 4 H -0.0051548130 -0.0040345732 0.0006368222 5 C 0.0002969708 0.0016820077 -0.0036902490 Beginning displacement 15: 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 nuclear repulsion energy = 13.4329914192 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0187048849 Minimum orthogonalization residual = 0.0337350252 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9766778668 delta = 2.05496e-01 14163 integrals iter 2 energy = -39.9767049915 delta = 7.44059e-04 14160 integrals iter 3 energy = -39.9767067855 delta = 2.14896e-04 14163 integrals iter 4 energy = -39.9767069449 delta = 5.83967e-05 14150 integrals iter 5 energy = -39.9767069644 delta = 2.52020e-05 14163 integrals iter 6 energy = -39.9767069650 delta = 5.10895e-06 14163 integrals iter 7 energy = -39.9767069650 delta = 1.79873e-07 HOMO is 5 A = -0.541225 LUMO is 6 A = 0.294712 total scf energy = -39.9767069650 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0048484461 -0.0038878605 -0.0000941751 2 H 0.0002174316 0.0021080584 0.0034057075 3 H -0.0002155318 0.0013546627 -0.0029547096 4 H -0.0058844537 -0.0046245295 -0.0005338999 5 C 0.0010341078 0.0050496688 0.0001770770 Beginning displacement 16: 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 nuclear repulsion energy = 13.4461448270 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0223082668 Minimum orthogonalization residual = 0.0336208136 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9767210155 delta = 2.05489e-01 14163 integrals iter 2 energy = -39.9767588986 delta = 7.72227e-04 14156 integrals iter 3 energy = -39.9767612541 delta = 2.26484e-04 14163 integrals iter 4 energy = -39.9767614690 delta = 6.98473e-05 14142 integrals iter 5 energy = -39.9767614929 delta = 2.51118e-05 14163 integrals iter 6 energy = -39.9767614939 delta = 6.30455e-06 14163 integrals iter 7 energy = -39.9767614939 delta = 1.81120e-07 HOMO is 5 A = -0.542317 LUMO is 6 A = 0.295006 total scf energy = -39.9767614939 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0027197928 -0.0021770264 -0.0003803830 2 H -0.0004797773 0.0021545782 0.0037065234 3 H -0.0000881586 0.0029427322 -0.0051988558 4 H -0.0035034225 -0.0023316561 0.0000116478 5 C 0.0013515656 -0.0005886279 0.0018610676 Beginning displacement 17: 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 nuclear repulsion energy = 13.4450529835 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0219911257 Minimum orthogonalization residual = 0.0336296244 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9766827460 delta = 2.05398e-01 14163 integrals iter 2 energy = -39.9767316534 delta = 8.48867e-04 14160 integrals iter 3 energy = -39.9767348188 delta = 2.62437e-04 14137 integrals iter 4 energy = -39.9767351175 delta = 1.02674e-04 14163 integrals iter 5 energy = -39.9767351217 delta = 1.51360e-05 14163 integrals iter 6 energy = -39.9767351218 delta = 9.86249e-07 14136 integrals iter 7 energy = -39.9767351218 delta = 1.88662e-07 HOMO is 5 A = -0.541157 LUMO is 6 A = 0.294972 total scf energy = -39.9767351218 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0065661517 -0.0048726592 0.0000744805 2 H 0.0001729096 0.0011367608 0.0019404410 3 H 0.0002716337 0.0024899079 -0.0036162565 4 H -0.0024292110 -0.0022570851 0.0001685810 5 C -0.0045814840 0.0035030756 0.0014327539 Beginning displacement 18: 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 nuclear repulsion energy = 13.4303180517 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0179738496 Minimum orthogonalization residual = 0.0337578915 Beginning iterations. Basis is 3-21G. 14130 integrals iter 1 energy = -39.9766612679 delta = 2.05305e-01 14163 integrals iter 2 energy = -39.9766954118 delta = 8.10437e-04 14148 integrals iter 3 energy = -39.9766979150 delta = 2.31843e-04 14163 integrals iter 4 energy = -39.9766981393 delta = 7.06584e-05 14142 integrals iter 5 energy = -39.9766981655 delta = 2.57345e-05 14163 integrals iter 6 energy = -39.9766981663 delta = 6.77757e-06 14163 integrals iter 7 energy = -39.9766981663 delta = 1.95630e-07 HOMO is 5 A = -0.541557 LUMO is 6 A = 0.294652 total scf energy = -39.9766981663 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0054062365 -0.0034650104 -0.0003580763 2 H 0.0004300275 0.0041641159 0.0056276951 3 H 0.0005973065 0.0031328645 -0.0047143187 4 H -0.0017949030 -0.0016311033 -0.0001830972 5 C -0.0046386675 -0.0022008666 -0.0003722030 The external rank is 6 Frequencies (cm-1; negative is imaginary): A 1 3211.39 2 3211.26 3 3210.84 4 3123.67 5 1742.44 6 1742.41 7 1531.03 8 1531.00 9 1530.96 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 124.6210 29.7851 Evib(T) = 0.0433 0.0104 Erot(T) = 3.7185 0.8887 Etrans(T) = 3.7185 0.8887 PV(T) = 2.4790 0.5925 Total nonelectronic enthalpy: H_nonel(T) = 134.5802 32.1655 Contributions to the entropy at 298.15 K and 1.0 atm: J/(mol*K) cal/(mol*K) S_trans(T,P) = 143.3501 34.2615 S_rot(T) = 63.0024 15.0579 S_vib(T) = 0.1645 0.0393 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 206.5169 49.3587 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 3.19308, 3.19317, 3.19329 Point group: c1 Order of point group: 1 Rotational symmetry number: 1 Rotational temperatures (K): 7.5959, 7.5956, 7.5954 Electronic degeneracy: 1 Function Parameters: value_accuracy = 5.116861e-08 (1.000000e-07) gradient_accuracy = 5.116861e-06 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: CH4 molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 H [ 7.6699420790 5.6294114530 6.7800000000] 2 H [ 6.7799884160 6.8880622910 7.6700000000] 3 H [ 6.7799884160 6.8880622910 5.8900000000] 4 H [ 5.8899884160 5.6293622910 6.7800000000] 5 C [ 6.7799884160 6.2587622910 6.7800000000] } ) Atomic Masses: 1.00783 1.00783 1.00783 1.00783 12.00000 Electronic basis: GaussianBasisSet: nbasis = 17 nshell = 11 nprim = 18 name = "3-21G" SCF Parameters: maxiter = 200 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 5 ] CPU Wall mpqc: 7.01 7.08 calc: 0.38 0.38 compute gradient: 0.14 0.14 nuc rep: -0.00 0.00 one electron gradient: 0.02 0.02 overlap gradient: 0.00 0.00 two electron gradient: 0.12 0.12 contribution: 0.10 0.10 start thread: 0.10 0.10 stop thread: 0.00 0.00 setup: 0.02 0.01 vector: 0.24 0.24 density: 0.00 0.00 evals: 0.01 0.01 extrap: 0.01 0.01 fock: 0.17 0.17 accum: -0.00 0.00 ao_gmat: 0.16 0.16 start thread: 0.16 0.16 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: 0.01 0.00 hessian: 6.52 6.59 compute gradient: 2.64 2.66 nuc rep: 0.00 0.00 one electron gradient: 0.33 0.35 overlap gradient: 0.08 0.09 two electron gradient: 2.22 2.22 contribution: 1.94 1.96 start thread: 1.94 1.95 stop thread: 0.00 0.00 setup: 0.28 0.26 vector: 3.83 3.87 density: 0.05 0.05 evals: 0.17 0.12 extrap: 0.16 0.14 fock: 2.76 2.82 accum: 0.00 0.00 ao_gmat: 2.62 2.69 start thread: 2.62 2.67 stop thread: 0.00 0.00 init pmax: 0.00 0.01 local data: 0.04 0.04 setup: 0.02 0.01 sum: 0.00 0.00 symm: 0.04 0.06 input: 0.10 0.10 End Time: Sat Apr 21 15:47:05 2012