MPQC: Massively Parallel Quantum Chemistry Version 2.3.1 Machine: i686-pc-linux-gnu User: heber@Atlas Start Time: Sat Apr 21 15:46:44 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 = BondFragment03 restart_file = BondFragment03.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 = 13.4353379505 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 = -39.7763906371 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 = -39.9767385602 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 0.0041557278 0.0029428245 -0.0000000000 2 H 0.0000012184 -0.0029423768 -0.0041660062 3 H 0.0000012184 -0.0029423768 0.0041660062 4 H -0.0041554986 0.0029446209 0.0000000000 5 C -0.0000026661 -0.0000026919 0.0000000000 Value of the MolecularEnergy: -39.9767398341 Gradient of the MolecularEnergy: 1 0.0041557278 2 0.0029428245 3 -0.0000000000 4 0.0000012184 5 -0.0029423768 6 -0.0041660062 7 0.0000012184 8 -0.0029423768 9 0.0041660062 10 -0.0041554986 11 0.0029446209 12 0.0000000000 13 -0.0000026661 14 -0.0000026919 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 = 13.4353379505 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0193456827 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 = -39.9767398340 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 0.0041557283 0.0029428249 -0.0000000000 2 H 0.0000012184 -0.0029423771 -0.0041660067 3 H 0.0000012184 -0.0029423771 0.0041660067 4 H -0.0041554991 0.0029446213 -0.0000000000 5 C -0.0000026661 -0.0000026919 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 = 13.4304084081 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0179976419 Minimum orthogonalization residual = 0.0337572816 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766858484 delta = 2.05366e-01 14163 integrals iter 2 energy = -39.9767013162 delta = 5.53742e-04 14149 integrals iter 3 energy = -39.9767025508 delta = 1.68326e-04 14130 integrals iter 4 energy = -39.9767026621 delta = 6.03999e-05 14163 integrals iter 5 energy = -39.9767026672 delta = 1.08792e-05 14140 integrals iter 6 energy = -39.9767026675 delta = 3.71817e-06 14163 integrals iter 7 energy = -39.9767026675 delta = 1.36820e-07 HOMO is 5 A = -0.541216 LUMO is 6 A = 0.294656 total scf energy = -39.9767026675 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0031965921 0.0022916379 -0.0001081487 2 H -0.0002682828 -0.0037255000 -0.0044893888 3 H -0.0000321310 -0.0050873842 0.0059496034 4 H -0.0032869261 0.0021459916 -0.0003434536 5 C 0.0003907477 0.0043752547 -0.0010086123 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 = 13.4456168252 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0221644614 Minimum orthogonalization residual = 0.0336248544 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9767212188 delta = 2.05502e-01 14163 integrals iter 2 energy = -39.9767572668 delta = 8.27004e-04 14158 integrals iter 3 energy = -39.9767596276 delta = 2.41465e-04 14163 integrals iter 4 energy = -39.9767598361 delta = 6.88735e-05 14154 integrals iter 5 energy = -39.9767598605 delta = 2.71939e-05 14163 integrals iter 6 energy = -39.9767598613 delta = 5.90890e-06 14163 integrals iter 7 energy = -39.9767598613 delta = 1.97280e-07 HOMO is 5 A = -0.542442 LUMO is 6 A = 0.294993 total scf energy = -39.9767598613 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0045298333 0.0038568814 0.0001791323 2 H -0.0004496695 -0.0026146622 -0.0041407619 3 H -0.0000332661 -0.0022277915 0.0035331300 4 H -0.0023305481 0.0019545902 -0.0002362586 5 C -0.0017163496 -0.0009690179 0.0006647582 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 = 13.4359147320 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0195038021 Minimum orthogonalization residual = 0.0337098676 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766903415 delta = 2.05339e-01 14163 integrals iter 2 energy = -39.9767086101 delta = 6.87972e-04 14158 integrals iter 3 energy = -39.9767101157 delta = 2.04250e-04 14163 integrals iter 4 energy = -39.9767102332 delta = 5.95895e-05 14138 integrals iter 5 energy = -39.9767102444 delta = 1.74666e-05 14163 integrals iter 6 energy = -39.9767102440 delta = 4.16846e-06 14163 integrals iter 7 energy = -39.9767102440 delta = 1.65290e-07 HOMO is 5 A = -0.541214 LUMO is 6 A = 0.294776 total scf energy = -39.9767102440 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0057212129 0.0035843840 0.0000319826 2 H 0.0006536519 -0.0030382933 -0.0043568955 3 H 0.0006999014 -0.0035676265 0.0051263233 4 H -0.0013156264 0.0014187961 -0.0000112501 5 C -0.0057591398 0.0016027396 -0.0007901603 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 = 13.4505172177 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0234935959 Minimum orthogonalization residual = 0.0335820829 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9766900352 delta = 2.05504e-01 14163 integrals iter 2 energy = -39.9767619060 delta = 1.08409e-03 14152 integrals iter 3 energy = -39.9767666838 delta = 3.29948e-04 14163 integrals iter 4 energy = -39.9767671451 delta = 1.08326e-04 14147 integrals iter 5 energy = -39.9767671831 delta = 3.14581e-05 14163 integrals iter 6 energy = -39.9767671845 delta = 8.10156e-06 14163 integrals iter 7 energy = -39.9767671845 delta = 2.55846e-07 HOMO is 5 A = -0.542613 LUMO is 6 A = 0.295097 total scf energy = -39.9767671845 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0009571560 0.0010813492 -0.0000701574 2 H 0.0001233021 -0.0029205726 -0.0040740695 3 H -0.0000426861 -0.0029059365 0.0040776884 4 H -0.0042317676 0.0034606102 0.0000953298 5 C 0.0031939956 0.0012845497 -0.0000287913 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 = 13.4357756117 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0194675446 Minimum orthogonalization residual = 0.0337098843 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766913389 delta = 2.05306e-01 14163 integrals iter 2 energy = -39.9767216729 delta = 7.32037e-04 14154 integrals iter 3 energy = -39.9767236285 delta = 2.00521e-04 14163 integrals iter 4 energy = -39.9767238037 delta = 5.75005e-05 14144 integrals iter 5 energy = -39.9767238267 delta = 2.34971e-05 14117 integrals iter 6 energy = -39.9767238271 delta = 6.57696e-06 14163 integrals iter 7 energy = -39.9767238276 delta = 1.64460e-07 HOMO is 5 A = -0.541816 LUMO is 6 A = 0.294773 total scf energy = -39.9767238276 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0041394625 0.0029047800 0.0002241510 2 H 0.0000622087 -0.0049085333 -0.0058527018 3 H 0.0000175049 -0.0024408028 0.0028690523 4 H -0.0031104525 0.0022338574 0.0002664633 5 C -0.0011087235 0.0022106987 0.0024930351 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 = 13.4566531228 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0251735069 Minimum orthogonalization residual = 0.0335306729 Beginning iterations. Basis is 3-21G. 14142 integrals iter 1 energy = -39.9767665015 delta = 2.05539e-01 14163 integrals iter 2 energy = -39.9767876112 delta = 6.31652e-04 14158 integrals iter 3 energy = -39.9767886009 delta = 1.55030e-04 14163 integrals iter 4 energy = -39.9767887139 delta = 3.50271e-05 14162 integrals iter 5 energy = -39.9767887252 delta = 1.73481e-05 14122 integrals iter 6 energy = -39.9767887259 delta = 4.58809e-06 14163 integrals iter 7 energy = -39.9767887258 delta = 1.33981e-07 HOMO is 5 A = -0.542652 LUMO is 6 A = 0.295238 total scf energy = -39.9767887258 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0028953338 0.0013379688 -0.0000110040 2 H -0.0000687924 -0.0027859341 -0.0039651154 3 H -0.0000544538 -0.0027060015 0.0038156975 4 H -0.0026828794 0.0011023987 -0.0000251718 5 C -0.0000892081 0.0030515681 0.0001855937 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 = 13.4220807798 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0157147478 Minimum orthogonalization residual = 0.0338293686 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766583831 delta = 2.05175e-01 14163 integrals iter 2 energy = -39.9766751552 delta = 9.16190e-04 14129 integrals iter 3 energy = -39.9766767614 delta = 2.13228e-04 14163 integrals iter 4 energy = -39.9766769755 delta = 4.52146e-05 14145 integrals iter 5 energy = -39.9766769860 delta = 1.80546e-05 14118 integrals iter 6 energy = -39.9766769866 delta = 4.53944e-06 14163 integrals iter 7 energy = -39.9766769863 delta = 2.22714e-07 HOMO is 5 A = -0.541423 LUMO is 6 A = 0.294471 total scf energy = -39.9766769863 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0036042076 0.0024586086 -0.0003956053 2 H 0.0000781452 -0.0045818062 -0.0071188925 3 H -0.0003611928 -0.0033107633 0.0049582154 4 H -0.0038811112 0.0024556873 0.0000416332 5 C 0.0005599512 0.0029782736 0.0025146492 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 = 13.4270699127 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0170850112 Minimum orthogonalization residual = 0.0337867330 Beginning iterations. Basis is 3-21G. 14126 integrals iter 1 energy = -39.9766982153 delta = 2.05428e-01 14163 integrals iter 2 energy = -39.9767017253 delta = 4.77765e-04 14143 integrals iter 3 energy = -39.9767026214 delta = 1.42645e-04 14163 integrals iter 4 energy = -39.9767027008 delta = 4.67271e-05 14140 integrals iter 5 energy = -39.9767027056 delta = 1.13928e-05 14163 integrals iter 6 energy = -39.9767027066 delta = 3.60802e-06 14163 integrals iter 7 energy = -39.9767027066 delta = 1.57233e-07 HOMO is 5 A = -0.542123 LUMO is 6 A = 0.294586 total scf energy = -39.9767027066 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0032562460 0.0020839222 0.0006467920 2 H -0.0004328463 -0.0035170562 -0.0050310002 3 H 0.0004677532 -0.0033203970 0.0051568153 4 H -0.0050929562 0.0034057943 -0.0002483765 5 C 0.0018018034 0.0013477366 -0.0005242307 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 = 13.4376311273 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0199712825 Minimum orthogonalization residual = 0.0336950368 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9766675908 delta = 2.05471e-01 14163 integrals iter 2 energy = -39.9767117539 delta = 8.88949e-04 14151 integrals iter 3 energy = -39.9767147687 delta = 2.70614e-04 14122 integrals iter 4 energy = -39.9767150352 delta = 8.96246e-05 14163 integrals iter 5 energy = -39.9767150582 delta = 2.25280e-05 14135 integrals iter 6 energy = -39.9767150592 delta = 5.88382e-06 14163 integrals iter 7 energy = -39.9767150590 delta = 2.04765e-07 HOMO is 5 A = -0.541228 LUMO is 6 A = 0.294813 total scf energy = -39.9767150590 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0043515422 0.0030102441 -0.0004864173 2 H -0.0000017829 -0.0037914744 -0.0059749097 3 H 0.0002806399 -0.0013531301 0.0012727322 4 H -0.0045247425 0.0033330226 -0.0007744084 5 C -0.0001056566 -0.0011986621 0.0059630033 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 = 13.4402751084 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0206965122 Minimum orthogonalization residual = 0.0336716473 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9767075194 delta = 2.05419e-01 14163 integrals iter 2 energy = -39.9767312954 delta = 7.29353e-04 14156 integrals iter 3 energy = -39.9767332394 delta = 2.27351e-04 14135 integrals iter 4 energy = -39.9767333998 delta = 8.17725e-05 14163 integrals iter 5 energy = -39.9767334029 delta = 8.44666e-06 14136 integrals iter 6 energy = -39.9767334032 delta = 3.47187e-06 14163 integrals iter 7 energy = -39.9767334032 delta = 1.55803e-07 HOMO is 5 A = -0.541842 LUMO is 6 A = 0.294873 total scf energy = -39.9767334032 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0051006708 0.0035855268 0.0001104796 2 H 0.0002680254 -0.0021595397 -0.0038409999 3 H 0.0000322702 -0.0007742928 0.0023247422 4 H -0.0050135630 0.0037392660 0.0003470469 5 C -0.0003874034 -0.0043909603 0.0010587312 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 = 13.4250528139 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0165400415 Minimum orthogonalization residual = 0.0338033434 Beginning iterations. Basis is 3-21G. 14130 integrals iter 1 energy = -39.9766641305 delta = 2.05300e-01 14163 integrals iter 2 energy = -39.9766931626 delta = 8.23010e-04 14154 integrals iter 3 energy = -39.9766955040 delta = 2.38595e-04 14163 integrals iter 4 energy = -39.9766957113 delta = 7.03209e-05 14145 integrals iter 5 energy = -39.9766957350 delta = 2.63698e-05 14163 integrals iter 6 energy = -39.9766957358 delta = 5.96764e-06 14163 integrals iter 7 energy = -39.9766957358 delta = 2.12503e-07 HOMO is 5 A = -0.542066 LUMO is 6 A = 0.294540 total scf energy = -39.9766957358 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0037748177 0.0020290054 -0.0001792206 2 H 0.0004530417 -0.0032702234 -0.0041923012 3 H 0.0000368279 -0.0036544790 0.0047911882 4 H -0.0059589338 0.0039143524 0.0002379441 5 C 0.0016942464 0.0009813445 -0.0006576106 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 = 13.4347252597 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0191784951 Minimum orthogonalization residual = 0.0337202261 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766871790 delta = 2.05463e-01 14163 integrals iter 2 energy = -39.9767053174 delta = 6.90494e-04 14158 integrals iter 3 energy = -39.9767068350 delta = 2.07794e-04 14163 integrals iter 4 energy = -39.9767069526 delta = 5.83185e-05 14141 integrals iter 5 energy = -39.9767069635 delta = 1.83805e-05 14163 integrals iter 6 energy = -39.9767069639 delta = 4.16353e-06 14163 integrals iter 7 energy = -39.9767069639 delta = 1.64440e-07 HOMO is 5 A = -0.540842 LUMO is 6 A = 0.294749 total scf energy = -39.9767069639 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0025711517 0.0022764090 -0.0000319040 2 H -0.0006486266 -0.0028572836 -0.0039851319 3 H -0.0006884777 -0.0023215466 0.0032066378 4 H -0.0069180086 0.0043982099 0.0000110446 5 C 0.0056839613 -0.0014957888 0.0007993534 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 = 13.4202889516 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0152261301 Minimum orthogonalization residual = 0.0338445022 Beginning iterations. Basis is 3-21G. 14130 integrals iter 1 energy = -39.9766035058 delta = 2.05308e-01 14163 integrals iter 2 energy = -39.9766679535 delta = 1.07153e-03 14145 integrals iter 3 energy = -39.9766727457 delta = 3.26335e-04 14121 integrals iter 4 energy = -39.9766731895 delta = 1.10063e-04 14163 integrals iter 5 energy = -39.9766731983 delta = 2.93238e-05 14128 integrals iter 6 energy = -39.9766731992 delta = 8.02619e-06 14163 integrals iter 7 energy = -39.9766731997 delta = 2.62911e-07 HOMO is 5 A = -0.541632 LUMO is 6 A = 0.294431 total scf energy = -39.9766731997 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0072663827 0.0047340240 0.0000709734 2 H -0.0001216854 -0.0029647362 -0.0042581433 3 H 0.0000440587 -0.0029802957 0.0042550615 4 H -0.0040750261 0.0024289277 -0.0000952309 5 C -0.0031137300 -0.0012179200 0.0000273394 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 = 13.4349495061 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0192418408 Minimum orthogonalization residual = 0.0337170300 Beginning iterations. Basis is 3-21G. 14130 integrals iter 1 energy = -39.9766925177 delta = 2.05495e-01 14163 integrals iter 2 energy = -39.9767189774 delta = 7.33838e-04 14151 integrals iter 3 energy = -39.9767209290 delta = 2.02631e-04 14163 integrals iter 4 energy = -39.9767211050 delta = 5.63211e-05 14143 integrals iter 5 energy = -39.9767211286 delta = 2.41693e-05 14116 integrals iter 6 energy = -39.9767211302 delta = 6.50821e-06 14163 integrals iter 7 energy = -39.9767211296 delta = 1.62237e-07 HOMO is 5 A = -0.542087 LUMO is 6 A = 0.294755 total scf energy = -39.9767211296 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0041728117 0.0029808246 -0.0002254888 2 H -0.0000571611 -0.0009525106 -0.0024274527 3 H -0.0000158447 -0.0034342110 0.0054585084 4 H -0.0051861339 0.0036461147 -0.0002692285 5 C 0.0010863281 -0.0022402177 -0.0025363383 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 = 13.4140434705 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0135199167 Minimum orthogonalization residual = 0.0339005320 Beginning iterations. Basis is 3-21G. 14122 integrals iter 1 energy = -39.9766511373 delta = 2.05258e-01 14163 integrals iter 2 energy = -39.9766544745 delta = 6.30562e-04 14135 integrals iter 3 energy = -39.9766554612 delta = 1.51746e-04 14163 integrals iter 4 energy = -39.9766555690 delta = 3.56399e-05 14143 integrals iter 5 energy = -39.9766555804 delta = 1.68109e-05 14115 integrals iter 6 energy = -39.9766555809 delta = 4.76080e-06 14163 integrals iter 7 energy = -39.9766555808 delta = 1.75817e-07 HOMO is 5 A = -0.541183 LUMO is 6 A = 0.294299 total scf energy = -39.9766555808 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0053872114 0.0045355416 0.0000114081 2 H 0.0000706757 -0.0030977768 -0.0043669699 3 H 0.0000565293 -0.0031774296 0.0045165712 4 H -0.0055902881 0.0047710160 0.0000257207 5 C 0.0000758716 -0.0030313513 -0.0001867301 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 = 13.4486979669 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0229943516 Minimum orthogonalization residual = 0.0335983443 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9767305602 delta = 2.05628e-01 14163 integrals iter 2 energy = -39.9767580433 delta = 9.26525e-04 14144 integrals iter 3 energy = -39.9767596679 delta = 2.18513e-04 14163 integrals iter 4 energy = -39.9767598956 delta = 4.51799e-05 14156 integrals iter 5 energy = -39.9767599060 delta = 1.82659e-05 14163 integrals iter 6 energy = -39.9767599065 delta = 4.39536e-06 14163 integrals iter 7 energy = -39.9767599065 delta = 1.99814e-07 HOMO is 5 A = -0.542101 LUMO is 6 A = 0.295058 total scf energy = -39.9767599065 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0047044523 0.0034265411 0.0004001844 2 H -0.0000763012 -0.0012370868 -0.0011280548 3 H 0.0003616807 -0.0025733091 0.0033686983 4 H -0.0044294412 0.0034353309 -0.0000398801 5 C -0.0005603906 -0.0030514762 -0.0026009477 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 = 13.4435961117 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0216048762 Minimum orthogonalization residual = 0.0336433049 Beginning iterations. Basis is 3-21G. 14138 integrals iter 1 energy = -39.9767389470 delta = 2.05368e-01 14163 integrals iter 2 energy = -39.9767533948 delta = 4.78941e-04 14149 integrals iter 3 energy = -39.9767542880 delta = 1.41502e-04 14122 integrals iter 4 energy = -39.9767543698 delta = 4.80119e-05 14163 integrals iter 5 energy = -39.9767543723 delta = 1.06302e-05 14139 integrals iter 6 energy = -39.9767543725 delta = 3.54146e-06 14163 integrals iter 7 energy = -39.9767543726 delta = 1.11103e-07 HOMO is 5 A = -0.541992 LUMO is 6 A = 0.294951 total scf energy = -39.9767543726 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0050447376 0.0037950926 -0.0006517156 2 H 0.0004327514 -0.0023651977 -0.0032953161 3 H -0.0004621866 -0.0025555003 0.0031668598 4 H -0.0032125818 0.0024770781 0.0002486126 5 C -0.0018027207 -0.0013514726 0.0005315595 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 = 13.4330236763 integral intermediate storage = 25746 bytes integral cache = 31971806 bytes Using symmetric orthogonalization. n(basis): 17 Maximum orthogonalization residual = 4.0187112393 Minimum orthogonalization residual = 0.0337350448 Beginning iterations. Basis is 3-21G. 14134 integrals iter 1 energy = -39.9766572044 delta = 2.05334e-01 14163 integrals iter 2 energy = -39.9766976130 delta = 8.78604e-04 14157 integrals iter 3 energy = -39.9767006407 delta = 2.69722e-04 14133 integrals iter 4 energy = -39.9767009135 delta = 9.13532e-05 14163 integrals iter 5 energy = -39.9767009292 delta = 2.17721e-05 14132 integrals iter 6 energy = -39.9767009297 delta = 5.90372e-06 14163 integrals iter 7 energy = -39.9767009299 delta = 2.09923e-07 HOMO is 5 A = -0.540797 LUMO is 6 A = 0.294712 total scf energy = -39.9767009299 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 H 0.0039677613 0.0028838846 0.0004845591 2 H 0.0000052772 -0.0020603865 -0.0023284876 3 H -0.0002849992 -0.0044576803 0.0069790744 4 H -0.0037964766 0.0025679103 0.0007694644 5 C 0.0001084373 0.0010662718 -0.0059046102 The external rank is 6 Frequencies (cm-1; negative is imaginary): A 1 3211.41 2 3211.37 3 3211.29 4 3123.93 5 1742.42 6 1742.34 7 1531.00 8 1530.98 9 1530.92 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 124.6249 29.7861 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) = 134.5842 32.1664 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 = 5.507059e-08 (1.000000e-07) gradient_accuracy = 5.507059e-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 [ 7.6698906760 6.8879342770 6.7800000000] 2 H [ 6.7799132640 5.6293170230 5.8900000000] 3 H [ 6.7799132640 5.6293170230 7.6700000000] 4 H [ 5.8899596010 6.8879678610 6.7800000000] 5 C [ 6.7799132640 6.2586170230 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: 7.02 7.10 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: 0.18 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: 0.00 0.00 hessian: 6.54 6.61 compute gradient: 2.65 2.67 nuc rep: -0.00 0.00 one electron gradient: 0.34 0.36 overlap gradient: 0.11 0.10 two electron gradient: 2.20 2.20 contribution: 1.94 1.94 start thread: 1.94 1.93 stop thread: -0.00 0.00 setup: 0.26 0.26 vector: 3.82 3.89 density: 0.03 0.05 evals: 0.10 0.12 extrap: 0.12 0.14 fock: 2.79 2.83 accum: 0.00 0.00 ao_gmat: 2.66 2.70 start thread: 2.66 2.68 stop thread: -0.00 0.00 init pmax: 0.00 0.01 local data: 0.04 0.04 setup: -0.00 0.01 sum: -0.00 0.00 symm: 0.06 0.06 input: 0.10 0.10 End Time: Sat Apr 21 15:46:51 2012