MPQC: Massively Parallel Quantum Chemistry Version 2.3.1 Machine: i686-pc-linux-gnu User: heber@Atlas Start Time: Sat Apr 21 15:46:37 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 = BondFragment02 restart_file = BondFragment02.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 = 13.4353379522 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.01935 Minimum orthogonalization residual = 0.0337148 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.7763906372 delta = 1.97161e-01 14163 integrals iter 2 energy = -39.9543190655 delta = 6.50954e-02 14118 integrals iter 3 energy = -39.9740428226 delta = 2.35287e-02 14163 integrals iter 4 energy = -39.9766949974 delta = 4.61447e-03 14142 integrals iter 5 energy = -39.9767385603 delta = 1.46117e-03 14163 integrals iter 6 energy = -39.9767398287 delta = 2.30994e-04 14163 integrals iter 7 energy = -39.9767398340 delta = 1.67153e-05 14112 integrals iter 8 energy = -39.9767398348 delta = 1.76494e-06 14163 integrals iter 9 energy = -39.9767398341 delta = 9.76570e-08 HOMO is 5 A = -0.542942 LUMO is 6 A = 0.294773 total scf energy = -39.9767398341 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 H 0.0000012184 0.0029423768 -0.0041660062 2 H 0.0000012184 0.0029423768 0.0041660062 3 H 0.0041557279 -0.0029428245 -0.0000000000 4 H -0.0041554983 -0.0029446206 -0.0000000000 5 C -0.0000026663 0.0000026916 0.0000000000 Value of the MolecularEnergy: -39.9767398341 Gradient of the MolecularEnergy: 1 0.0000012184 2 0.0029423768 3 -0.0041660062 4 0.0000012184 5 0.0029423768 6 0.0041660062 7 0.0041557279 8 -0.0029428245 9 -0.0000000000 10 -0.0041554983 11 -0.0029446206 12 -0.0000000000 13 -0.0000026663 14 0.0000026916 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 = 13.4353379522 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0193456831 Minimum orthogonalization residual = 0.0337147792 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9767361553 delta = 2.05397e-01 14163 integrals iter 2 energy = -39.9767398338 delta = 1.86299e-06 14163 integrals iter 3 energy = -39.9767398340 delta = 8.54426e-07 14163 integrals iter 4 energy = -39.9767398340 delta = 2.57059e-07 14163 integrals iter 5 energy = -39.9767398340 delta = 2.19361e-07 14163 integrals iter 6 energy = -39.9767398341 delta = 1.28730e-07 14163 integrals iter 7 energy = -39.9767398341 delta = 4.06888e-07 HOMO is 5 A = -0.542942 LUMO is 6 A = 0.294773 total scf energy = -39.9767398341 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0000012184 0.0029423771 -0.0041660067 2 H 0.0000012184 0.0029423771 0.0041660067 3 H 0.0041557284 -0.0029428249 -0.0000000000 4 H -0.0041554988 -0.0029446210 -0.0000000000 5 C -0.0000026663 0.0000026916 -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 = 13.4442689763 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0217857242 Minimum orthogonalization residual = 0.0336376712 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9767133659 delta = 2.05460e-01 14163 integrals iter 2 energy = -39.9767401759 delta = 6.38669e-04 14163 integrals iter 3 energy = -39.9767417577 delta = 1.94325e-04 14163 integrals iter 4 energy = -39.9767419002 delta = 6.25299e-05 14137 integrals iter 5 energy = -39.9767419103 delta = 1.83406e-05 14163 integrals iter 6 energy = -39.9767419131 delta = 4.49128e-06 14163 integrals iter 7 energy = -39.9767419131 delta = 1.51269e-07 HOMO is 5 A = -0.541816 LUMO is 6 A = 0.294962 total scf energy = -39.9767419131 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0005187161 0.0030218562 -0.0034903314 2 H 0.0004581448 0.0032369683 0.0037722763 3 H 0.0055364503 -0.0037822295 -0.0000416398 4 H -0.0014107699 -0.0015522224 0.0000199269 5 C -0.0051025413 -0.0009243726 -0.0002602320 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 = 13.4186633176 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0147794583 Minimum orthogonalization residual = 0.0338585867 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766396482 delta = 2.05232e-01 14163 integrals iter 2 energy = -39.9766629137 delta = 8.53393e-04 14147 integrals iter 3 energy = -39.9766649643 delta = 2.21556e-04 14163 integrals iter 4 energy = -39.9766651733 delta = 5.42672e-05 14147 integrals iter 5 energy = -39.9766651999 delta = 2.80808e-05 14126 integrals iter 6 energy = -39.9766652010 delta = 6.75613e-06 14163 integrals iter 7 energy = -39.9766652008 delta = 2.14648e-07 HOMO is 5 A = -0.541546 LUMO is 6 A = 0.294394 total scf energy = -39.9766652008 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0002105806 0.0049532073 -0.0070498232 2 H -0.0000481387 0.0025112687 0.0037406011 3 H 0.0052368804 -0.0038884404 -0.0000549471 4 H -0.0035363771 -0.0027973211 0.0002007512 5 C -0.0018629452 -0.0007787145 0.0031634180 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 = 13.4325771957 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0185780399 Minimum orthogonalization residual = 0.0337374591 Beginning iterations. Basis is 3-21G. 14130 integrals iter 1 energy = -39.9766573575 delta = 2.05490e-01 14163 integrals iter 2 energy = -39.9766922543 delta = 8.00020e-04 14151 integrals iter 3 energy = -39.9766947713 delta = 2.30307e-04 14163 integrals iter 4 energy = -39.9766949989 delta = 6.93069e-05 14144 integrals iter 5 energy = -39.9766950252 delta = 2.59739e-05 14163 integrals iter 6 energy = -39.9766950267 delta = 6.84227e-06 14163 integrals iter 7 energy = -39.9766950267 delta = 1.83213e-07 HOMO is 5 A = -0.541562 LUMO is 6 A = 0.294696 total scf energy = -39.9766950267 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0000221378 0.0030391276 -0.0045327707 2 H 0.0000890122 0.0009646900 0.0009480369 3 H 0.0052194058 -0.0038398543 -0.0002744463 4 H -0.0061693860 -0.0045612752 -0.0003894161 5 C 0.0008831058 0.0043973119 0.0042485963 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 = 13.4292292433 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0176822776 Minimum orthogonalization residual = 0.0337680796 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766838606 delta = 2.05377e-01 14163 integrals iter 2 energy = -39.9767104923 delta = 7.07751e-04 14145 integrals iter 3 energy = -39.9767127224 delta = 2.09758e-04 14126 integrals iter 4 energy = -39.9767129303 delta = 7.83747e-05 14163 integrals iter 5 energy = -39.9767129344 delta = 1.28461e-05 14140 integrals iter 6 energy = -39.9767129350 delta = 4.31529e-06 14163 integrals iter 7 energy = -39.9767129350 delta = 1.72984e-07 HOMO is 5 A = -0.541802 LUMO is 6 A = 0.294636 total scf energy = -39.9767129350 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0005109330 0.0027535969 -0.0039488968 2 H 0.0001239567 0.0035107770 0.0047764653 3 H 0.0040476340 -0.0037165128 0.0001960642 4 H -0.0042804839 -0.0036074727 -0.0004407104 5 C 0.0006198261 0.0010596116 -0.0005829223 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 = 13.4311029390 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0181948762 Minimum orthogonalization residual = 0.0337515075 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9767054984 delta = 2.05410e-01 14163 integrals iter 2 energy = -39.9767066292 delta = 4.84223e-04 14147 integrals iter 3 energy = -39.9767073512 delta = 1.40319e-04 14163 integrals iter 4 energy = -39.9767073998 delta = 4.15837e-05 14127 integrals iter 5 energy = -39.9767074015 delta = 6.89667e-06 14163 integrals iter 6 energy = -39.9767074017 delta = 2.49094e-06 14163 integrals iter 7 energy = -39.9767074017 delta = 1.70776e-07 HOMO is 5 A = -0.541643 LUMO is 6 A = 0.294673 total scf energy = -39.9767074017 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0001736461 0.0022537622 -0.0022040251 2 H -0.0002852893 0.0032233339 0.0047335820 3 H 0.0047469608 -0.0036791124 0.0005313924 4 H -0.0053012279 -0.0037445522 0.0006420238 5 C 0.0010132026 0.0019465685 -0.0037029731 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 = 13.4207645840 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0153557801 Minimum orthogonalization residual = 0.0338410541 Beginning iterations. Basis is 3-21G. 14122 integrals iter 1 energy = -39.9766730905 delta = 2.05328e-01 14163 integrals iter 2 energy = -39.9766715403 delta = 5.45219e-04 14147 integrals iter 3 energy = -39.9766723240 delta = 1.49327e-04 14163 integrals iter 4 energy = -39.9766723851 delta = 3.86672e-05 14142 integrals iter 5 energy = -39.9766723915 delta = 1.36801e-05 14163 integrals iter 6 energy = -39.9766723917 delta = 3.75673e-06 14163 integrals iter 7 energy = -39.9766723917 delta = 2.22150e-07 HOMO is 5 A = -0.541476 LUMO is 6 A = 0.294443 total scf energy = -39.9766723917 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0004283437 0.0016731637 -0.0029482028 2 H -0.0001213702 0.0036223623 0.0054884332 3 H 0.0061904250 -0.0044758001 -0.0003917123 4 H -0.0048163978 -0.0037237724 0.0001648545 5 C -0.0016810007 0.0029040465 -0.0023133726 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 = 13.4304498673 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0180153291 Minimum orthogonalization residual = 0.0337577605 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9767147253 delta = 2.05459e-01 14163 integrals iter 2 energy = -39.9767103423 delta = 3.69627e-04 14148 integrals iter 3 energy = -39.9767106607 delta = 9.09228e-05 14163 integrals iter 4 energy = -39.9767106932 delta = 1.97731e-05 14148 integrals iter 5 energy = -39.9767106962 delta = 8.69386e-06 14119 integrals iter 6 energy = -39.9767106960 delta = 2.34096e-06 14163 integrals iter 7 energy = -39.9767106964 delta = 1.69112e-07 HOMO is 5 A = -0.541310 LUMO is 6 A = 0.294662 total scf energy = -39.9767106964 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0000916152 0.0022639513 -0.0035680612 2 H 0.0007422309 0.0026356549 0.0046589159 3 H 0.0056654361 -0.0036162052 0.0006101642 4 H -0.0041653013 -0.0031480813 -0.0000428643 5 C -0.0023339809 0.0018646803 -0.0016581547 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 = 13.4154748056 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0139137775 Minimum orthogonalization residual = 0.0338877218 Beginning iterations. Basis is 3-21G. 14118 integrals iter 1 energy = -39.9766335130 delta = 2.05300e-01 14163 integrals iter 2 energy = -39.9766540240 delta = 8.63095e-04 14142 integrals iter 3 energy = -39.9766566613 delta = 2.56591e-04 14163 integrals iter 4 energy = -39.9766568955 delta = 7.92765e-05 14140 integrals iter 5 energy = -39.9766569209 delta = 2.64531e-05 14163 integrals iter 6 energy = -39.9766569203 delta = 6.01149e-06 14163 integrals iter 7 energy = -39.9766569203 delta = 2.79126e-07 HOMO is 5 A = -0.541197 LUMO is 6 A = 0.294329 total scf energy = -39.9766569203 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0000307825 0.0042818901 -0.0052919156 2 H 0.0001798753 0.0048149004 0.0058988421 3 H 0.0038908179 -0.0022687054 0.0000332641 4 H -0.0050815986 -0.0032117577 -0.0001761548 5 C 0.0010416879 -0.0036163274 -0.0004640358 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 = 13.4323960773 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0185428297 Minimum orthogonalization residual = 0.0337389091 Beginning iterations. Basis is 3-21G. 14130 integrals iter 1 energy = -39.9766804074 delta = 2.05509e-01 14163 integrals iter 2 energy = -39.9767116413 delta = 7.91443e-04 14152 integrals iter 3 energy = -39.9767139322 delta = 2.21464e-04 14163 integrals iter 4 energy = -39.9767141429 delta = 6.10877e-05 14145 integrals iter 5 energy = -39.9767141718 delta = 2.76395e-05 14117 integrals iter 6 energy = -39.9767141730 delta = 6.87029e-06 14163 integrals iter 7 energy = -39.9767141730 delta = 1.77539e-07 HOMO is 5 A = -0.542121 LUMO is 6 A = 0.294698 total scf energy = -39.9767141730 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0003395547 0.0030164240 -0.0044324648 2 H -0.0000730973 0.0028591045 0.0039511485 3 H 0.0063537720 -0.0042094836 0.0000028751 4 H -0.0028540424 -0.0014503758 -0.0002603613 5 C -0.0030870775 -0.0002156691 0.0007388025 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 = 13.4263986943 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0168982994 Minimum orthogonalization residual = 0.0337927643 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766207615 delta = 2.05361e-01 14163 integrals iter 2 energy = -39.9766817816 delta = 9.61856e-04 14145 integrals iter 3 energy = -39.9766859188 delta = 2.93098e-04 14120 integrals iter 4 energy = -39.9766863169 delta = 1.11100e-04 14163 integrals iter 5 energy = -39.9766863042 delta = 1.68421e-05 14136 integrals iter 6 energy = -39.9766863051 delta = 6.57462e-06 14163 integrals iter 7 energy = -39.9766863053 delta = 2.28490e-07 HOMO is 5 A = -0.540813 LUMO is 6 A = 0.294568 total scf energy = -39.9766863053 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0005168580 0.0028700805 -0.0048482586 2 H -0.0004543688 0.0026561115 0.0045661566 3 H 0.0027551976 -0.0020823034 0.0000412772 4 H -0.0068310048 -0.0042749638 -0.0000201975 5 C 0.0050470339 0.0008310752 0.0002610223 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 = 13.4521708437 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0239434151 Minimum orthogonalization residual = 0.0335677544 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9767332193 delta = 2.05572e-01 14163 integrals iter 2 energy = -39.9767673263 delta = 8.65913e-04 14159 integrals iter 3 energy = -39.9767694012 delta = 2.26554e-04 14163 integrals iter 4 energy = -39.9767696187 delta = 5.36272e-05 14159 integrals iter 5 energy = -39.9767696453 delta = 2.85754e-05 14138 integrals iter 6 energy = -39.9767696463 delta = 6.58364e-06 14163 integrals iter 7 energy = -39.9767696464 delta = 1.93172e-07 HOMO is 5 A = -0.542435 LUMO is 6 A = 0.295132 total scf energy = -39.9767696464 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0002021735 0.0008671180 -0.0011959093 2 H 0.0000501010 0.0033710096 0.0045880285 3 H 0.0030592411 -0.0019877175 0.0000540270 4 H -0.0047728144 -0.0030882504 -0.0002014396 5 C 0.0018656458 0.0008378404 -0.0032447066 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 = 13.4382851491 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0201393870 Minimum orthogonalization residual = 0.0336879383 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766717988 delta = 2.05313e-01 14163 integrals iter 2 energy = -39.9767104071 delta = 7.96647e-04 14154 integrals iter 3 energy = -39.9767129196 delta = 2.28040e-04 14163 integrals iter 4 energy = -39.9767131467 delta = 7.11454e-05 14141 integrals iter 5 energy = -39.9767131727 delta = 2.49528e-05 14163 integrals iter 6 energy = -39.9767131731 delta = 6.86445e-06 14163 integrals iter 7 energy = -39.9767131731 delta = 1.84308e-07 HOMO is 5 A = -0.541037 LUMO is 6 A = 0.294821 total scf energy = -39.9767131731 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0000251641 0.0028461299 -0.0038022560 2 H -0.0000878015 0.0048362468 0.0072736618 3 H 0.0030807404 -0.0020419817 0.0002674453 4 H -0.0020932907 -0.0013016998 0.0003764469 5 C -0.0009248123 -0.0043386952 -0.0041152980 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 = 13.4413643512 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0210010519 Minimum orthogonalization residual = 0.0336627457 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9767149601 delta = 2.05422e-01 14163 integrals iter 2 energy = -39.9767485058 delta = 7.09040e-04 14152 integrals iter 3 energy = -39.9767507384 delta = 2.11254e-04 14134 integrals iter 4 energy = -39.9767509435 delta = 7.86923e-05 14163 integrals iter 5 energy = -39.9767509512 delta = 1.27831e-05 14142 integrals iter 6 energy = -39.9767509517 delta = 4.47014e-06 14163 integrals iter 7 energy = -39.9767509517 delta = 1.62159e-07 HOMO is 5 A = -0.542370 LUMO is 6 A = 0.294903 total scf energy = -39.9767509517 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0005156796 0.0031316351 -0.0043840064 2 H -0.0001221827 0.0023705763 0.0035521778 3 H 0.0042658321 -0.0021724709 -0.0001964440 4 H -0.0040273936 -0.0022820146 0.0004395150 5 C -0.0006319354 -0.0010477259 0.0005887576 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 = 13.4394936271 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0204899303 Minimum orthogonalization residual = 0.0336786638 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9767245582 delta = 2.05388e-01 14163 integrals iter 2 energy = -39.9767328603 delta = 4.82967e-04 14152 integrals iter 3 energy = -39.9767335818 delta = 1.39912e-04 14163 integrals iter 4 energy = -39.9767336302 delta = 4.28315e-05 14131 integrals iter 5 energy = -39.9767336319 delta = 6.12437e-06 14163 integrals iter 6 energy = -39.9767336318 delta = 2.46435e-06 14163 integrals iter 7 energy = -39.9767336318 delta = 1.19576e-07 HOMO is 5 A = -0.541391 LUMO is 6 A = 0.294858 total scf energy = -39.9767336318 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0001803609 0.0035977692 -0.0060991269 2 H 0.0002860731 0.0026582016 0.0035958934 3 H 0.0035661379 -0.0022112842 -0.0005264464 4 H -0.0030012724 -0.0021396208 -0.0006330408 5 C -0.0010312996 -0.0019050658 0.0036627208 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 = 13.4499915299 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0233491196 Minimum orthogonalization residual = 0.0335873697 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9767499864 delta = 2.05471e-01 14163 integrals iter 2 energy = -39.9767627626 delta = 5.50631e-04 14161 integrals iter 3 energy = -39.9767635484 delta = 1.52963e-04 14163 integrals iter 4 energy = -39.9767636105 delta = 3.61316e-05 14154 integrals iter 5 energy = -39.9767636170 delta = 1.49935e-05 14163 integrals iter 6 energy = -39.9767636173 delta = 3.39849e-06 14163 integrals iter 7 energy = -39.9767636173 delta = 1.32822e-07 HOMO is 5 A = -0.541916 LUMO is 6 A = 0.295087 total scf energy = -39.9767636173 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0004328509 0.0042011117 -0.0053590855 2 H 0.0001252426 0.0022502980 0.0028352506 3 H 0.0020665920 -0.0013736840 0.0003879228 4 H -0.0034903844 -0.0021652627 -0.0001632553 5 C 0.0017314007 -0.0029124630 0.0022991674 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 = 13.4401224208 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0206606757 Minimum orthogonalization residual = 0.0336737870 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9767340618 delta = 2.05336e-01 14163 integrals iter 2 energy = -39.9767405995 delta = 3.73713e-04 14160 integrals iter 3 energy = -39.9767409201 delta = 8.91254e-05 14163 integrals iter 4 energy = -39.9767409503 delta = 2.01653e-05 14162 integrals iter 5 energy = -39.9767409534 delta = 8.92517e-06 14125 integrals iter 6 energy = -39.9767409538 delta = 2.42718e-06 HOMO is 5 A = -0.541983 LUMO is 6 A = 0.294875 total scf energy = -39.9767409538 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H -0.0000920889 0.0036171975 -0.0047554567 2 H -0.0007393041 0.0032544874 0.0036828009 3 H 0.0026257345 -0.0022505994 -0.0006009556 4 H -0.0041480269 -0.0027422800 0.0000436330 5 C 0.0023536854 -0.0018788055 0.0016299784 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 = 13.4552088507 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0247814451 Minimum orthogonalization residual = 0.0335428417 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9767359272 delta = 2.05505e-01 14163 integrals iter 2 energy = -39.9767779897 delta = 8.70289e-04 14163 integrals iter 3 energy = -39.9767806387 delta = 2.60398e-04 14163 integrals iter 4 energy = -39.9767808726 delta = 7.69012e-05 14152 integrals iter 5 energy = -39.9767808966 delta = 2.83058e-05 14163 integrals iter 6 energy = -39.9767808987 delta = 5.74924e-06 14163 integrals iter 7 energy = -39.9767808987 delta = 2.10867e-07 HOMO is 5 A = -0.542112 LUMO is 6 A = 0.295205 total scf energy = -39.9767808987 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0000329330 0.0015940022 -0.0030175999 2 H -0.0001763769 0.0010467924 0.0023830217 3 H 0.0044159934 -0.0036185400 -0.0000335344 4 H -0.0032300755 -0.0026740420 0.0001770648 5 C -0.0010424741 0.0036517874 0.0004910478 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 = 13.4383581670 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0201735900 Minimum orthogonalization residual = 0.0336871425 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766951681 delta = 2.05294e-01 14163 integrals iter 2 energy = -39.9767301306 delta = 7.87541e-04 14156 integrals iter 3 energy = -39.9767324092 delta = 2.18678e-04 14163 integrals iter 4 energy = -39.9767326173 delta = 6.25207e-05 14148 integrals iter 5 energy = -39.9767326454 delta = 2.68625e-05 14117 integrals iter 6 energy = -39.9767326462 delta = 6.90287e-06 14163 integrals iter 7 energy = -39.9767326465 delta = 1.79891e-07 HOMO is 5 A = -0.542142 LUMO is 6 A = 0.294829 total scf energy = -39.9767326465 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0003395660 0.0028665444 -0.0038983899 2 H 0.0000752253 0.0030257908 0.0043813014 3 H 0.0019183353 -0.0016417021 -0.0000043060 4 H -0.0054276096 -0.0044239852 0.0002632223 5 C 0.0030944829 0.0001733521 -0.0007418278 The external rank is 6 Frequencies (cm-1; negative is imaginary): A 1 3211.43 2 3211.36 3 3211.34 4 3123.91 5 1742.40 6 1742.39 7 1531.02 8 1530.98 9 1530.97 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 124.6258 29.7863 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) = 134.5850 32.1666 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) = 63.0020 15.0578 S_vib(T) = 0.1645 0.0393 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 206.5166 49.3586 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 3.19303, 3.19307, 3.19315 Point group: c1 Order of point group: 1 Rotational symmetry number: 1 Rotational temperatures (K): 7.5960, 7.5959, 7.5957 Electronic degeneracy: 1 Function Parameters: value_accuracy = 4.697690e-08 (1.000000e-07) gradient_accuracy = 4.697690e-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 [ 6.7799132640 6.8879846520 5.8900000000] 2 H [ 6.7799132640 6.8879846520 7.6700000000] 3 H [ 7.6698906760 5.6293673980 6.7800000000] 4 H [ 5.8899596010 5.6293338150 6.7800000000] 5 C [ 6.7799132640 6.2586846520 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: 6.98 7.02 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: 0.01 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: 0.01 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 hessian: 6.49 6.54 compute gradient: 2.64 2.67 nuc rep: -0.00 0.00 one electron gradient: 0.35 0.34 overlap gradient: 0.09 0.09 two electron gradient: 2.20 2.24 contribution: 1.95 1.98 start thread: 1.94 1.97 stop thread: 0.00 0.00 setup: 0.25 0.26 vector: 3.78 3.81 density: 0.04 0.05 evals: 0.14 0.12 extrap: 0.13 0.14 fock: 2.76 2.76 accum: 0.00 0.00 ao_gmat: 2.63 2.63 start thread: 2.60 2.62 stop thread: 0.00 0.00 init pmax: 0.01 0.01 local data: 0.06 0.04 setup: 0.01 0.01 sum: 0.00 0.00 symm: 0.02 0.05 input: 0.10 0.10 End Time: Sat Apr 21 15:46:44 2012