From 5214ac6a427f715c1499a5de946970e741a74cfc Mon Sep 17 00:00:00 2001 From: Eric Berquist Date: Thu, 28 Jan 2016 09:49:22 -0500 Subject: [PATCH 1/5] Q-Chem: test for StopIteraction during incomplete SCF --- QChem/QChem4.2/1e1a_active_0_2.out | 465 +++++++++++++++++++++++++++++ regression.py | 9 + regressionfiles.txt | 1 + 3 files changed, 475 insertions(+) create mode 100644 QChem/QChem4.2/1e1a_active_0_2.out diff --git a/QChem/QChem4.2/1e1a_active_0_2.out b/QChem/QChem4.2/1e1a_active_0_2.out new file mode 100644 index 0000000..a39f5eb --- /dev/null +++ b/QChem/QChem4.2/1e1a_active_0_2.out @@ -0,0 +1,465 @@ +/home/dlambrecht/software/qchem4.release.O2/exe/qcprog.exe .1e1a_active_0_2.qcin.10604.qcin.1 /home/dlambrecht/erb74/scratch/qchem10604/ + + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, + S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, + D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, + G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, + T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, + V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, + B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, + A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, + S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, + R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, + I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, + A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, + W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, + F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, + J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, + + Additional authors for Version 3.1: + Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. + + Additional authors for Version 3.2: + R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, + C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, + C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, + A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, + A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. + + Additional authors for Version 4.0: + A. Aspuru-Guzik, C. Chang, R. G. Edgar, E. Sundstrom, J. Parkhill, K. Lawler, + M. Gordon, M. Schmidt, N. Shenvi, D. Lambrecht, M. Goldey, R. Olivares-Amaya, + Y. Bernard, L. Vogt, M. Watson, J. Liu, S. Yeganeh, B. Kaduk, O. Vydrov, X. Xu, + I. Kaliman, K. Khistyaev, N. Russ, I.Y. Zhang, W.A. Goddard III, F. Liu, R. King , + A. Landau, M. Wormit, A. Dreuw, M. Diedenhofen, A. Klamt, A.W. Lange, D. Ghosh, + D. Kosenkov, T. Kus, A. Landau, D. Zuev, J. Deng, S.P. Mao, Y.C. Su, D. Small + + Q-Chem, Version 4.0, Q-Chem, Inc., Pittsburgh, PA (2007). + + + Unrecognized platform!!! 4.0.0.1 + + Q-chem begins on Tue Jun 18 09:47:50 2013 + +Host: n4 +0 + +theFileMan(): MAXOPENFILES=32718 MAX_SUB_FILE_NUM=16 +Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB + +Finally everything over in PARseQInput + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$rem +jobtype sp +exchange b +correlation lyp +basis general +purecart 1111 +max_scf_cycles 1000 +max_cis_cycles 1000 +stability_analysis true +$end + +$molecule +0 2 +C -4.1706907500000057 0.4825802500000023 -2.6181588500000075 +H -4.4429413500000070 -0.2736944499999978 -3.3543850500000048 +H -3.5005997500000063 1.2104115500000021 -3.0756955500000061 +C -3.3136824500000013 -0.2447797499999977 -1.5821995500000057 +N -3.6615904500000065 -0.6009820499999976 -0.2693449500000042 +H -4.5025998500000037 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0.33059588895 +S 2 1.00 + 89.835051252 0.96468652996E-01 + 26.428010844 0.94117481120 +S 1 1.00 + 9.2822824649 1.0000000 +S 1 1.00 + 4.0947728533 1.0000000 +S 1 1.00 + 1.3255349078 1.0000000 +S 1 1.00 + 0.51877230787 1.0000000 +S 1 1.00 + 0.19772676454 1.0000000 +P 5 1.00 + 191.15255810 0.25115697705E-02 + 45.233356739 0.20039240864E-01 + 14.353465922 0.93609064762E-01 + 5.2422371832 0.30618127124 + 2.0792418599 0.67810501439 +P 1 1.00 + 0.84282371424 1.0000000 +P 1 1.00 + 0.33617694891 1.0000000 +P 1 1.00 + 0.12863997974 1.0000000 +D 1 1.00 + 3.77500000 1.0000000 +D 1 1.00 + 1.30000000 1.0000000 +D 1 1.00 + 0.44400000 1.0000000 +F 1 1.00 + 2.66600000 1.0000000 +F 1 1.00 + 0.85900000 1.0000000 +G 1 1.00 + 1.84600000 1.0000000 +**** +Cu 0 +S 11 1.00 + 5056467.8898000 0.93501916365E-05 + 759457.8383500 0.72323443222E-04 + 173524.8849700 0.37813833845E-03 + 49327.2599880 0.15870129862E-02 + 16144.1499300 0.57220685294E-02 + 5844.5964680 0.18268390048E-01 + 2284.6812739 0.51893720863E-01 + 948.88232514 0.12796192366 + 413.66215455 0.25629891036 + 187.38942059 0.36064416138 + 86.872771648 0.26833664660 +S 4 1.00 + 1744.0598287 0.88587079141E-02 + 540.93295513 0.86522785813E-01 + 207.99736224 0.38932285258 + 90.475793036 0.69777199902 +S 1 1.00 + 38.869687699 1.0000000 +S 1 1.00 + 18.974829147 1.0000000 +S 1 1.00 + 9.0953644635 1.0000000 +S 1 1.00 + 3.8330020174 1.0000000 +S 1 1.00 + 1.8198891499 1.0000000 +S 1 1.00 + 0.79068098393 1.0000000 +S 1 1.00 + 0.14914142106 1.0000000 +S 1 1.00 + 0.72448090592E-01 1.0000000 +S 1 1.00 + 0.30959925368E-01 1.0000000 +P 9 1.00 + 9720.4614555 0.17828803512E-03 + 2302.7557452 0.15678108633E-02 + 747.48498314 0.87470094509E-02 + 285.00132623 0.36044549301E-01 + 120.15121609 0.11287209053 + 54.145261156 0.25647377341 + 25.406033563 0.38512918379 + 12.224331465 0.30316512356 + 5.7638720668 0.81677218969E-01 +P 5 1.00 + 83.210837217 -0.63530359993E-02 + 29.694779129 -0.31383834666E-01 + 5.8248516206 0.30930039753 + 2.6746181180 0.63583925938 + 1.1841836775 0.50946045967 +P 1 1.00 + 0.48043583535 1.0000000 +P 1 1.00 + 0.1870000 1.0000000 +P 1 1.00 + 0.0762000 1.0000000 +P 1 1.00 + 0.0310000 1.0000000 +D 6 1.00 + 249.54025080 0.12432881244E-02 + 74.683914534 0.10456901995E-01 + 28.392717116 0.46451241249E-01 + 11.955968430 0.13541359729 + 5.3210744624 0.25852899978 + 2.3661189459 0.33168127635 +D 1 1.00 + 1.0131863994 1.0000000 +D 1 1.00 + 0.40710035940 1.0000000 +D 1 1.00 + 0.14742541032 1.0000000 +D 1 1.00 + 0.71E-01 1.0000000 +F 1 1.00 + 6.9620000 1.0000000 +F 1 1.00 + 2.2330000 1.0000000 +F 1 1.00 + 0.7040000 1.0000000 +F 1 1.00 + 0.2400000 1.0000000 +G 1 1.00 + 5.9530000 1.0000000 +G 1 1.00 + 1.7680000 1.0000000 +**** +$end +-------------------------------------------------------------- + ---------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------- + 1 C 4.530457 0.460477 -1.603389 + 2 H 5.091478 1.390345 -1.510110 + 3 H 4.007548 0.446002 -2.559661 + 4 C 3.424613 0.542550 -0.551200 + 5 N 3.326329 -0.167175 0.656334 + 6 H 3.933552 -0.934525 0.906444 + 7 C 2.529736 0.438211 1.512197 + 8 H 2.190663 0.113867 2.484941 + 9 N 2.255964 1.624638 0.934054 + 10 C 2.610520 1.639499 -0.393094 + 11 H 2.360109 2.421825 -1.094280 + 12 C 0.763333 -3.783158 -1.058933 + 13 H -0.005736 -3.232139 -1.600238 + 14 H 0.340429 -4.536340 -0.394118 + 15 C 1.504816 -2.766338 -0.218926 + 16 H 2.322077 -3.170772 0.378257 + 17 H 1.907996 -1.972775 -0.848055 + 18 C 0.454409 -2.286614 0.731549 + 19 O 0.063619 -2.868356 1.755786 + 20 O -0.272149 -1.405187 0.300645 + 21 C -3.457576 -1.744839 0.332617 + 22 H -4.291152 -1.387151 0.937026 + 23 H -2.559777 -1.291202 0.752469 + 24 C -3.654729 -1.050577 -1.021182 + 25 H -2.815077 -1.275386 -1.678866 + 26 H -4.567159 -1.365763 -1.527372 + 27 C -3.738524 0.430115 -0.803731 + 28 O -2.685902 1.040682 -1.019244 + 29 O -4.752626 1.115964 -0.490201 + 30 Cu -0.257945 1.071555 0.257315 + 31 O 0.487570 0.260691 -2.172973 + 32 H -0.332513 0.050373 -2.619583 + 33 H 1.147876 -0.264916 -2.624598 + 34 O -0.455458 3.524833 -0.141386 + 35 H -1.378703 3.776820 -0.160219 + 36 H 0.011573 4.339897 0.042417 + 37 O -1.095549 0.879292 2.718133 + 38 H -1.197186 1.421032 3.500705 + 39 H -1.160140 -0.020075 3.039379 + 40 H 5.227118 -0.377300 -1.573484 + 41 H 1.418126 -4.247049 -1.796599 + 42 H -3.365136 -2.821396 0.189160 + ---------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 2221.0014546135 hartrees + There are 91 alpha and 90 beta electrons + Requested basis set is non-standard + There are 571 shells and 1843 basis functions + +Total QAlloc Memory Limit 2000 MB +Mega-Array Size 61 MB +MEM_STATIC part 62 MB + A cutoff of 1.0D-08 yielded 70824 shell pairs + There are 634438 function pairs ( 909039 Cartesian) + Smallest overlap matrix eigenvalue = 2.16E-05 + + Q-Chem warning in module /home/dlambrecht/qclab/programs/qchem4/stvman/mkSTV.C, line 250: + + Overlap eigenvalue is smaller than square root of threshold + + + Scale SEOQF with 1.000000e-02/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000176 hartrees + Guess MOs from core Hamiltonian diagonalization + An unrestricted Kohn-Sham SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: Becke88 Correlation: LYP + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-05 + Requested basis set is non-standard + There are 571 shells and 1843 basis functions + A cutoff of 1.0D-08 yielded 70824 shell pairs + There are 634438 function pairs ( 909039 Cartesian) + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 689.5875994592 1.17E-01 + 2 -1241.8654552986 3.01E-02 + 3 502.1348699998 1.25E-01 + 4 414.3406705841 1.19E-01 + 5 332.3124175855 1.15E-01 + 6 275.8056113457 1.12E-01 + 7 255.8130604445 1.10E-01 diff --git a/regression.py b/regression.py index eb98c1c..5269d32 100644 --- a/regression.py +++ b/regression.py @@ -438,6 +438,15 @@ def testPsi_Psi4_dvb_gopt_hf_unconverged_out(logfile): # Q-Chem # +def testQChem_QChem4_2_1e1a_active_0_2_out(logfile): + """A calculation that ends during SCF. + """ + + assert not hasattr(logfile.data, 'scfenergies') + assert hasattr(logfile.data, 'scftargets') + assert hasattr(logfile.data, 'scfvalues') + + def testQChem_QChem4_2_CH3___Na__RS_out(logfile): """An unrestricted fragment job with BSSE correction. diff --git a/regressionfiles.txt b/regressionfiles.txt index 32df9cd..31e5be8 100644 --- a/regressionfiles.txt +++ b/regressionfiles.txt @@ -216,6 +216,7 @@ ORCA/ORCA3.0/dvb_gopt_unconverged.out Psi/Psi3/water_psi3.log Psi/Psi4/dvb_gopt_hf_unconverged.out Psi/Psi4/psi4.0b5_samples_scf4.out +QChem/QChem4.2/1e1a_active_0_2.out QChem/QChem4.2/CH3---Na+_RS.out QChem/QChem4.2/CH3---Na+_RS_SCF.out QChem/QChem4.2/CH4---Na+.out From e330cec8a3297631fe9ab46ec9f2e91869771924 Mon Sep 17 00:00:00 2001 From: Eric Berquist Date: Mon, 8 Feb 2016 15:13:42 -0500 Subject: [PATCH 2/5] Add a regression for all parsers (except ADF) to check for StopIteration during SCF. --- DALTON/DALTON-2015/stopiter_dalton_dft.out | 1268 ++++++++++++ DALTON/DALTON-2015/stopiter_dalton_hf.out | 1232 +++++++++++ .../GAMESS-UK8.0/stopiter_gamessuk_dft.out | 1083 ++++++++++ .../GAMESS-UK8.0/stopiter_gamessuk_hf.out | 1034 ++++++++++ GAMESS/Firefly8.0/stopiter_firefly.out | 1779 ++++++++++++++++ GAMESS/GAMESS-US2012/stopiter_gamess.out | 1825 +++++++++++++++++ Gaussian/Gaussian09/stopiter_gaussian.out | 560 +++++ Jaguar/Jaguar8.3/stopiter_jaguar_dft.out | 886 ++++++++ Jaguar/Jaguar8.3/stopiter_jaguar_hf.out | 835 ++++++++ Molpro/Molpro2012/stopiter_molpro_dft.out | 481 +++++ Molpro/Molpro2012/stopiter_molpro_hf.out | 462 +++++ NWChem/NWChem6.5/stopiter_nwchem_dft.out | 1820 ++++++++++++++++ NWChem/NWChem6.5/stopiter_nwchem_hf.out | 1766 ++++++++++++++++ ORCA/ORCA3.0/stopiter_orca_scf_compact.out | 1171 +++++++++++ ORCA/ORCA3.0/stopiter_orca_scf_large.out | 477 +++++ Psi/Psi4/stopiter_psi_dft.out | 396 ++++ Psi/Psi4/stopiter_psi_hf.out | 344 ++++ ...1e1a_active_0_2.out => stopiter_qchem.out} | 0 regression.py | 9 - regressionfiles.txt | 25 +- 20 files changed, 17440 insertions(+), 13 deletions(-) create mode 100644 DALTON/DALTON-2015/stopiter_dalton_dft.out create mode 100644 DALTON/DALTON-2015/stopiter_dalton_hf.out create mode 100644 GAMESS-UK/GAMESS-UK8.0/stopiter_gamessuk_dft.out create mode 100644 GAMESS-UK/GAMESS-UK8.0/stopiter_gamessuk_hf.out create mode 100644 GAMESS/Firefly8.0/stopiter_firefly.out create mode 100644 GAMESS/GAMESS-US2012/stopiter_gamess.out create mode 100644 Gaussian/Gaussian09/stopiter_gaussian.out create mode 100644 Jaguar/Jaguar8.3/stopiter_jaguar_dft.out create mode 100644 Jaguar/Jaguar8.3/stopiter_jaguar_hf.out create mode 100644 Molpro/Molpro2012/stopiter_molpro_dft.out create mode 100644 Molpro/Molpro2012/stopiter_molpro_hf.out create mode 100644 NWChem/NWChem6.5/stopiter_nwchem_dft.out create mode 100644 NWChem/NWChem6.5/stopiter_nwchem_hf.out create mode 100644 ORCA/ORCA3.0/stopiter_orca_scf_compact.out create mode 100644 ORCA/ORCA3.0/stopiter_orca_scf_large.out create mode 100644 Psi/Psi4/stopiter_psi_dft.out create mode 100644 Psi/Psi4/stopiter_psi_hf.out rename QChem/QChem4.2/{1e1a_active_0_2.out => stopiter_qchem.out} (100%) diff --git a/DALTON/DALTON-2015/stopiter_dalton_dft.out b/DALTON/DALTON-2015/stopiter_dalton_dft.out new file mode 100644 index 0000000..bda5cd4 --- /dev/null +++ b/DALTON/DALTON-2015/stopiter_dalton_dft.out @@ -0,0 +1,1268 @@ + + + ************************************************************************ + *************** Dalton - An Electronic Structure Program *************** + ************************************************************************ + + This is output from DALTON 2015.0 + ---------------------------------------------------------------------------- + NOTE: + + Dalton is an experimental code for the evaluation of molecular + properties using (MC)SCF, DFT, CI, and CC wave functions. + The authors accept no responsibility for the performance of + the code or for the correctness of the results. + + The code (in whole or part) is provided under a licence and + is not to be reproduced for further distribution without + the written permission of the authors or their representatives. + + See the home page "http://daltonprogram.org" for further information. + + If results obtained with this code are published, + the appropriate citations would be both of: + + K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, + L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, + J. Cukras, P. Dahle, E. K. Dalskov, U. Ekstroem, + T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, + L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, + C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, + H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, + M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, + P. Joergensen, M. Kaminski, J. Kauczor, S. Kirpekar, + T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, + J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, + O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, + C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, + J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, + T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, + T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, + A. Sanchez de Meras, T. Saue, S. P. A. Sauer, + B. Schimmelpfennig, K. Sneskov, A. H. Steindal, + K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, + E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, + O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski + and H. Agren, + "The Dalton quantum chemistry program system", + WIREs Comput. Mol. Sci. 2013. (doi: 10.1002/wcms.1172) + + and + + Dalton, a Molecular Electronic Structure Program, + Release DALTON2014.0 (2015), see http://daltonprogram.org + ---------------------------------------------------------------------------- + + Authors in alphabetical order (major contribution(s) in parenthesis): + + Kestutis Aidas, Vilnius University, Lithuania (QM/MM) + Celestino Angeli, University of Ferrara, Italy (NEVPT2) + Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) + Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) + Radovan Bast, KTH Stockholm, Sweden (DALTON installation and execution frameworks) + Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) + Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) + Ove Christiansen, Aarhus University, Denmark (CC module) + Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) + Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) + Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) + Paal Dahle, University of Oslo, Norway (Parallelization) + Erik K. Dalskov, UNI-C, Denmark (SOPPA) + Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) + Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) + Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) + Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) + Heike Fliegl, University of Oslo, Norway (CCSD(R12)) + Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) + Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) + Christof Haettig, Ruhr-University Bochum, Germany (CC module) + Kasper Hald, Aarhus University, Denmark (CC module) + Asger Halkier, Aarhus University, Denmark (CC module) + Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) + Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) + Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) + Alf Christian Hennum, University of Oslo, Norway (Parity violation) + Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) + Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) + Maria Francesca Iozzi, University of Oslo, Norway (RPA) + Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) + Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) + Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) + Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) + Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) + Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) + Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) + Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) + Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) + Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) + Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) + Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) + Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) + Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) + Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) + Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) + Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) + Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) + Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) + Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) + Patrick Norman, Linkoeping University, Sweden (Cubic response and complex response in RESPONS) + Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) + Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) + Anders Osted, Copenhagen University, Denmark (QM/MM) + Martin J. Packer, University of Sheffield, UK (SOPPA) + Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) + Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) + Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) + Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) + Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) + Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) + Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) + Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) + Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) + Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) + Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) + Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) + Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) + Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) + Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) + Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) + Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) + K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) + Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) + Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) + David P. Tew, University of Bristol, England (CCSD(R12)) + Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) + David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) + Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) + -------------------------------------------------------------------------------- + + Date and time (Linux) : Tue Jun 2 11:51:11 2015 + Host name : copper + + * Work memory size : 64000000 = 488.28 megabytes. + + * Directories for basis set searches: + 1) /home/eric/development/cclib_berquist/data/DALTON/basicDALTON-2015 + 2) /home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis + + +Compilation information +----------------------- + + Who compiled | eric + Host | copper + System | Linux-3.13.0-46-generic + CMake generator | Unix Makefiles + Processor | x86_64 + 64-bit integers | OFF + MPI | OFF + Fortran compiler | /home/eric/opt/apps/intel/2013_sp1_update1/compose + | r_xe_2013_sp1.1.106/bin/intel64/ifort + Fortran compiler version | ifort (IFORT) 14.0.1 20131008 + C compiler | /home/eric/opt/apps/intel/2013_sp1_update1/compose + | r_xe_2013_sp1.1.106/bin/intel64/icc + C compiler version | icc (ICC) 14.0.1 20131008 + C++ compiler | /home/eric/opt/apps/intel/2013_sp1_update1/compose + | r_xe_2013_sp1.1.106/bin/intel64/icpc + C++ compiler version | icpc (ICC) 14.0.1 20131008 + Static linking | OFF + Last Git revision | d34efb170c481236ad60c789dea90a4c857c6bab + Configuration time | 2015-03-16 13:50:41.378554 + + + Content of the .dal input file + ---------------------------------- + +BASIS +STO-3G +divinylbenzene +Generated by Open Babel +AtomTypes=6 Angstrom +Charge=6.0 Atoms=6 +C -1.4152533224 0.2302217854 0.00 +C 1.4152533224 -0.2302217854 0.00 +C -0.4951331558 1.3144608674 0.00 +C 0.4951331558 -1.3144608674 0.00 +C 0.8894090436 1.0909493743 0.00 +C -0.8894090436 -1.0909493743 0.00 +Charge=1.0 Atoms=4 +H -0.8795511985 2.3437343748 0.00 +H 0.8795511985 -2.3437343748 0.00 +H 1.5779041557 1.9450061275 0.00 +H -1.5779041557 -1.9450061275 0.00 +Charge=6.0 Atoms=2 +C 2.8845844962 -0.5210893778 0.00 +C -2.8845844962 0.5210893778 0.00 +Charge=1.0 Atoms=2 +H 3.1403356810 -1.5919605685 0.00 +H -3.1403356810 1.5919605685 0.00 +Charge=6.0 Atoms=2 +C 3.8800428103 0.3822535424 0.00 +C -3.8800428103 -0.3822535424 0.00 +Charge=1.0 Atoms=4 +H 3.6946765858 1.4624389570 0.00 +H -3.6946765858 -1.4624389570 0.00 +H 4.9316453546 0.0711049543 0.00 +H -4.9316453546 -0.0711049543 0.00 + +**DALTON +.RUN WAVE FUNCTIONS +.RUN PROPERTIES +*MOLBAS +.PRINT + 2 +**WAVE FUNCTIONS +.DFT +B3LYP +**END OF + + + ******************************************************************* + *********** Output from DALTON general input processing *********** + ******************************************************************* + + -------------------------------------------------------------------------------- + Overall default print level: 0 + Print level for DALTON.STAT: 1 + + HERMIT 1- and 2-electron integral sections will be executed + "Old" integral transformation used (limited to max 255 basis functions) + Wave function sections will be executed (SIRIUS module) + Static molecular property section will be executed (ABACUS module) + -------------------------------------------------------------------------------- + + + Changes of defaults for *MOLBAS: + -------------------------------- + + Print level in molecule setup (READIN): 2 + + + + **************************************************************************** + *************** Output of molecule and basis set information *************** + **************************************************************************** + + + Basis set 1 is "STO-3G" from the basis set library. + + The two title cards from your ".mol" input: + ------------------------------------------------------------------------ + 1: divinylbenzene + 2: Generated by Open Babel + ------------------------------------------------------------------------ + + Coordinates are entered in Angstrom and converted to atomic units. + - Conversion factor : 1 bohr = 0.52917721 A + + Atomic type no. 1 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 6 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 6 : + Trying file: "/home/eric/development/cclib_berquist/data/DALTON/basicDALTON-2015/STO-3G" + Trying file: "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + Basis set file used for this atomic type with Z = 6 : + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/ano-4" + + Atomic type no. 2 + -------------------- + Nuclear charge: 1.00000 + Number of symmetry independent centers: 4 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 1 : + Trying file: "/home/eric/development/cclib_berquist/data/DALTON/basicDALTON-2015/STO-3G" + Trying file: "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + Basis set file used for this atomic type with Z = 1 : + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/ano-4" + + Atomic type no. 3 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 2 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 6 : + Trying file: "/home/eric/development/cclib_berquist/data/DALTON/basicDALTON-2015/STO-3G" + Trying file: "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + Basis set file used for this atomic type with Z = 6 : + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/ano-4" + + Atomic type no. 4 + -------------------- + Nuclear charge: 1.00000 + Number of symmetry independent centers: 2 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 1 : + Trying file: "/home/eric/development/cclib_berquist/data/DALTON/basicDALTON-2015/STO-3G" + Trying file: "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + Basis set file used for this atomic type with Z = 1 : + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/ano-4" + + Atomic type no. 5 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 2 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 6 : + Trying file: "/home/eric/development/cclib_berquist/data/DALTON/basicDALTON-2015/STO-3G" + Trying file: "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + Basis set file used for this atomic type with Z = 6 : + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/ano-4" + + Atomic type no. 6 + -------------------- + Nuclear charge: 1.00000 + Number of symmetry independent centers: 4 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 1 : + Trying file: "/home/eric/development/cclib_berquist/data/DALTON/basicDALTON-2015/STO-3G" + Trying file: "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + Basis set file used for this atomic type with Z = 1 : + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/ano-4" + + + SYMADD: Requested addition of symmetry + -------------------------------------- + + Symmetry test threshold: 5.00E-06 + +@ The molecule is centered at center of mass and rotated +@ so principal axes of inertia are along coordinate axes. + + Symmetry class found: C(2h) + + Symmetry Independent Centres + ---------------------------- + 6 : 2.65435173 0.00000000 0.00000000 Isotope 1 + 6 : -1.33679823 2.29957212 0.00000000 Isotope 1 + 6 : 1.34987787 2.34941252 0.00000000 Isotope 1 + 6 : 2.84302643 4.75405952 0.00000000 Isotope 1 + 6 : 1.90863933 7.11620100 0.00000000 Isotope 1 + 1 : 4.73061964 -0.00581865 0.00000000 Isotope 1 + 1 : -2.38850486 4.08604068 0.00000000 Isotope 1 + 1 : 4.90714746 4.49299343 0.00000000 Isotope 1 + 1 : -0.12506744 7.50794221 0.00000000 Isotope 1 + 1 : 3.15939030 8.76861592 0.00000000 Isotope 1 + + The following elements were found: Z XY + + + SYMGRP: Point group information + ------------------------------- + +@ Full point group is: C(2h) +@ Represented as: C2h + +@ * The irrep name for each symmetry: 1: Ag 2: Au 3: Bu 4: Bg + + * The point group was generated by: + + Reflection in the xy-plane + Rotation about the z-axis + + * Group multiplication table + + | E C2z i Oxy + -----+-------------------- + E | E C2z i Oxy + C2z | C2z E Oxy i + i | i Oxy E C2z + Oxy | Oxy i C2z E + + * Character table + + | E C2z i Oxy + -----+-------------------- + Ag | 1 1 1 1 + Au | 1 1 -1 -1 + Bu | 1 -1 -1 1 + Bg | 1 -1 1 -1 + + * Direct product table + + | Ag Au Bu Bg + -----+-------------------- + Ag | Ag Au Bu Bg + Au | Au Ag Bg Bu + Bu | Bu Bg Ag Au + Bg | Bg Bu Au Ag + + + Isotopic Masses + --------------- + + C _1 12.000000 + C _2 12.000000 + C _1 12.000000 + C _2 12.000000 + C _1 12.000000 + C _2 12.000000 + H _1 1.007825 + H _2 1.007825 + H _1 1.007825 + H _2 1.007825 + C _1 12.000000 + C _2 12.000000 + H _1 1.007825 + H _2 1.007825 + C _1 12.000000 + C _2 12.000000 + H _1 1.007825 + H _2 1.007825 + H _1 1.007825 + H _2 1.007825 + + Total mass: 130.078250 amu + Natural abundance: 89.395 % + + Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 + + + Atoms and basis sets + -------------------- + + Number of atom types : 6 + Total number of atoms: 20 + + Basis set used is "STO-3G" from the basis set library. + + label atoms charge prim cont basis + ---------------------------------------------------------------------- + C 6 6.0000 15 5 [6s3p|2s1p] + H 4 1.0000 3 1 [3s|1s] + C 2 6.0000 15 5 [6s3p|2s1p] + H 2 1.0000 3 1 [3s|1s] + C 2 6.0000 15 5 [6s3p|2s1p] + H 4 1.0000 3 1 [3s|1s] + ---------------------------------------------------------------------- + total: 20 70.0000 180 60 + ---------------------------------------------------------------------- + + Threshold for neglecting AO integrals: 1.00D-12 + + + Cartesian Coordinates (a.u.) + ---------------------------- + + Total number of coordinates: 60 + C / 1 : 1 x 1.3498778652 2 y 2.3494125195 3 z 0.0000000000 + C / 2 : 4 x -1.3498778652 5 y -2.3494125195 6 z 0.0000000000 + C / 1 : 7 x 2.6543517307 8 y 0.0000000000 9 z 0.0000000000 + C / 2 : 10 x -2.6543517307 11 y 0.0000000000 12 z 0.0000000000 + C / 1 : 13 x -1.3367982295 14 y 2.2995721175 15 z 0.0000000000 + C / 2 : 16 x 1.3367982295 17 y -2.2995721175 18 z 0.0000000000 + H / 1 : 19 x 4.7306196354 20 y -0.0058186464 21 z 0.0000000000 + H / 2 : 22 x -4.7306196354 23 y 0.0058186464 24 z 0.0000000000 + H / 1 : 25 x -2.3885048563 26 y 4.0860406779 27 z 0.0000000000 + H / 2 : 28 x 2.3885048563 29 y -4.0860406779 30 z 0.0000000000 + C / 1 : 31 x 2.8430264287 32 y 4.7540595214 33 z 0.0000000000 + C / 2 : 34 x -2.8430264287 35 y -4.7540595214 36 z 0.0000000000 + H / 1 : 37 x 4.9071474598 38 y 4.4929934306 39 z 0.0000000000 + H / 2 : 40 x -4.9071474598 41 y -4.4929934306 42 z 0.0000000000 + C / 1 : 43 x 1.9086393269 44 y 7.1162009972 45 z 0.0000000000 + C / 2 : 46 x -1.9086393269 47 y -7.1162009972 48 z 0.0000000000 + H / 1 : 49 x -0.1250674415 50 y 7.5079422078 51 z 0.0000000000 + H / 2 : 52 x 0.1250674415 53 y -7.5079422078 54 z 0.0000000000 + H / 1 : 55 x 3.1593903009 56 y 8.7686159229 57 z 0.0000000000 + H / 2 : 58 x -3.1593903009 59 y -8.7686159229 60 z 0.0000000000 + + + Symmetry Coordinates + -------------------- + + Number of coordinates in each symmetry: 20 10 20 10 + + Symmetry Ag ( 1) + + 1 C x [ 1 - 4 ]/2 + 2 C y [ 2 - 5 ]/2 + 3 C x [ 7 - 10 ]/2 + 4 C y [ 8 - 11 ]/2 + 5 C x [ 13 - 16 ]/2 + 6 C y [ 14 - 17 ]/2 + 7 H x [ 19 - 22 ]/2 + 8 H y [ 20 - 23 ]/2 + 9 H x [ 25 - 28 ]/2 + 10 H y [ 26 - 29 ]/2 + 11 C x [ 31 - 34 ]/2 + 12 C y [ 32 - 35 ]/2 + 13 H x [ 37 - 40 ]/2 + 14 H y [ 38 - 41 ]/2 + 15 C x [ 43 - 46 ]/2 + 16 C y [ 44 - 47 ]/2 + 17 H x [ 49 - 52 ]/2 + 18 H y [ 50 - 53 ]/2 + 19 H x [ 55 - 58 ]/2 + 20 H y [ 56 - 59 ]/2 + + Symmetry Au ( 2) + + 21 C z [ 3 + 6 ]/2 + 22 C z [ 9 + 12 ]/2 + 23 C z [ 15 + 18 ]/2 + 24 H z [ 21 + 24 ]/2 + 25 H z [ 27 + 30 ]/2 + 26 C z [ 33 + 36 ]/2 + 27 H z [ 39 + 42 ]/2 + 28 C z [ 45 + 48 ]/2 + 29 H z [ 51 + 54 ]/2 + 30 H z [ 57 + 60 ]/2 + + Symmetry Bu ( 3) + + 31 C x [ 1 + 4 ]/2 + 32 C y [ 2 + 5 ]/2 + 33 C x [ 7 + 10 ]/2 + 34 C y [ 8 + 11 ]/2 + 35 C x [ 13 + 16 ]/2 + 36 C y [ 14 + 17 ]/2 + 37 H x [ 19 + 22 ]/2 + 38 H y [ 20 + 23 ]/2 + 39 H x [ 25 + 28 ]/2 + 40 H y [ 26 + 29 ]/2 + 41 C x [ 31 + 34 ]/2 + 42 C y [ 32 + 35 ]/2 + 43 H x [ 37 + 40 ]/2 + 44 H y [ 38 + 41 ]/2 + 45 C x [ 43 + 46 ]/2 + 46 C y [ 44 + 47 ]/2 + 47 H x [ 49 + 52 ]/2 + 48 H y [ 50 + 53 ]/2 + 49 H x [ 55 + 58 ]/2 + 50 H y [ 56 + 59 ]/2 + + Symmetry Bg ( 4) + + 51 C z [ 3 - 6 ]/2 + 52 C z [ 9 - 12 ]/2 + 53 C z [ 15 - 18 ]/2 + 54 H z [ 21 - 24 ]/2 + 55 H z [ 27 - 30 ]/2 + 56 C z [ 33 - 36 ]/2 + 57 H z [ 39 - 42 ]/2 + 58 C z [ 45 - 48 ]/2 + 59 H z [ 51 - 54 ]/2 + 60 H z [ 57 - 60 ]/2 + + Max interatomic separation is 9.8643 Angstrom ( 18.6409 Bohr) + between atoms 20 and 19, "H _2" and "H _1". + + Min HX interatomic separation is 1.0960 Angstrom ( 2.0711 Bohr) + + Min YX interatomic separation is 1.3442 Angstrom ( 2.5402 Bohr) + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C _1 C _1 1.422039 + bond distance: C _2 C _2 1.422039 + bond distance: C _1 C _1 1.421972 + bond distance: C _1 C _2 1.402467 + bond distance: C _2 C _2 1.421972 + bond distance: C _2 C _1 1.402467 + bond distance: H _1 C _1 1.098718 + bond distance: H _2 C _2 1.098718 + bond distance: H _1 C _1 1.097013 + bond distance: H _2 C _2 1.097013 + bond distance: C _1 C _1 1.497844 + bond distance: C _2 C _2 1.497844 + bond distance: H _1 C _1 1.100988 + bond distance: H _2 C _2 1.100988 + bond distance: C _1 C _1 1.344234 + bond distance: C _2 C _2 1.344234 + bond distance: H _1 C _1 1.095975 + bond distance: H _2 C _2 1.095975 + bond distance: H _1 C _1 1.096668 + bond distance: H _2 C _2 1.096668 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C _1 C _1 C _1 117.978 + bond angle: C _1 C _1 C _1 119.122 + bond angle: C _1 C _1 C _1 122.901 + bond angle: C _2 C _2 C _2 117.978 + bond angle: C _2 C _2 C _2 119.122 + bond angle: C _2 C _2 C _2 122.901 + bond angle: C _1 C _1 C _2 121.149 + bond angle: C _1 C _1 H _1 119.201 + bond angle: C _2 C _1 H _1 119.650 + bond angle: C _2 C _2 C _1 121.149 + bond angle: C _2 C _2 H _2 119.201 + bond angle: C _1 C _2 H _2 119.650 + bond angle: C _1 C _1 C _2 120.874 + bond angle: C _1 C _1 H _1 119.423 + bond angle: C _2 C _1 H _1 119.704 + bond angle: C _2 C _2 C _1 120.874 + bond angle: C _2 C _2 H _2 119.423 + bond angle: C _1 C _2 H _2 119.704 + bond angle: C _1 C _1 H _1 114.630 + bond angle: C _1 C _1 C _1 126.580 + bond angle: H _1 C _1 C _1 118.791 + bond angle: C _2 C _2 H _2 114.630 + bond angle: C _2 C _2 C _2 126.580 + bond angle: H _2 C _2 C _2 118.791 + bond angle: C _1 C _1 H _1 122.485 + bond angle: C _1 C _1 H _1 121.295 + bond angle: H _1 C _1 H _1 116.220 + bond angle: C _2 C _2 H _2 122.485 + bond angle: C _2 C _2 H _2 121.295 + bond angle: H _2 C _2 H _2 116.220 + + + + + Principal moments of inertia (u*A**2) and principal axes + -------------------------------------------------------- + + IA 109.440483 0.348144 0.937441 0.000000 + IB 736.959951 0.937441 -0.348144 0.000000 + IC 846.400433 0.000000 0.000000 1.000000 + + + Rotational constants + -------------------- + +@ The molecule is planar. + + A B C + + 4617.8434 685.7618 597.0921 MHz + 0.154035 0.022875 0.019917 cm-1 + + +@ Nuclear repulsion energy : 445.936979976608 Hartree + + + Orbital exponents and contraction coefficients + ---------------------------------------------- + + + C #1 1s 1 71.616837 0.1543 0.0000 + seg. cont. 2 13.045096 0.5353 0.0000 + 3 3.530512 0.4446 0.0000 + 4 2.941249 0.0000 -0.1000 + 5 0.683483 0.0000 0.3995 + 6 0.222290 0.0000 0.7001 + + C #2 1s 7 71.616837 0.1543 0.0000 + seg. cont. 8 13.045096 0.5353 0.0000 + 9 3.530512 0.4446 0.0000 + 10 2.941249 0.0000 -0.1000 + 11 0.683483 0.0000 0.3995 + 12 0.222290 0.0000 0.7001 + + C #1 2px 13 2.941249 0.1559 + seg. cont. 14 0.683483 0.6077 + 15 0.222290 0.3920 + + C #2 2px 16 2.941249 0.1559 + seg. cont. 17 0.683483 0.6077 + 18 0.222290 0.3920 + + C #1 2py 19 2.941249 0.1559 + seg. cont. 20 0.683483 0.6077 + 21 0.222290 0.3920 + + C #2 2py 22 2.941249 0.1559 + seg. cont. 23 0.683483 0.6077 + 24 0.222290 0.3920 + + C #1 2pz 25 2.941249 0.1559 + seg. cont. 26 0.683483 0.6077 + 27 0.222290 0.3920 + + C #2 2pz 28 2.941249 0.1559 + seg. cont. 29 0.683483 0.6077 + 30 0.222290 0.3920 + + C #1 1s 31 71.616837 0.1543 0.0000 + seg. cont. 32 13.045096 0.5353 0.0000 + 33 3.530512 0.4446 0.0000 + 34 2.941249 0.0000 -0.1000 + 35 0.683483 0.0000 0.3995 + 36 0.222290 0.0000 0.7001 + + C #2 1s 37 71.616837 0.1543 0.0000 + seg. cont. 38 13.045096 0.5353 0.0000 + 39 3.530512 0.4446 0.0000 + 40 2.941249 0.0000 -0.1000 + 41 0.683483 0.0000 0.3995 + 42 0.222290 0.0000 0.7001 + + C #1 2px 43 2.941249 0.1559 + seg. cont. 44 0.683483 0.6077 + 45 0.222290 0.3920 + + C #2 2px 46 2.941249 0.1559 + seg. cont. 47 0.683483 0.6077 + 48 0.222290 0.3920 + + C #1 2py 49 2.941249 0.1559 + seg. cont. 50 0.683483 0.6077 + 51 0.222290 0.3920 + + C #2 2py 52 2.941249 0.1559 + seg. cont. 53 0.683483 0.6077 + 54 0.222290 0.3920 + + C #1 2pz 55 2.941249 0.1559 + seg. cont. 56 0.683483 0.6077 + 57 0.222290 0.3920 + + C #2 2pz 58 2.941249 0.1559 + seg. cont. 59 0.683483 0.6077 + 60 0.222290 0.3920 + + C #1 1s 61 71.616837 0.1543 0.0000 + seg. cont. 62 13.045096 0.5353 0.0000 + 63 3.530512 0.4446 0.0000 + 64 2.941249 0.0000 -0.1000 + 65 0.683483 0.0000 0.3995 + 66 0.222290 0.0000 0.7001 + + C #2 1s 67 71.616837 0.1543 0.0000 + seg. cont. 68 13.045096 0.5353 0.0000 + 69 3.530512 0.4446 0.0000 + 70 2.941249 0.0000 -0.1000 + 71 0.683483 0.0000 0.3995 + 72 0.222290 0.0000 0.7001 + + C #1 2px 73 2.941249 0.1559 + seg. cont. 74 0.683483 0.6077 + 75 0.222290 0.3920 + + C #2 2px 76 2.941249 0.1559 + seg. cont. 77 0.683483 0.6077 + 78 0.222290 0.3920 + + C #1 2py 79 2.941249 0.1559 + seg. cont. 80 0.683483 0.6077 + 81 0.222290 0.3920 + + C #2 2py 82 2.941249 0.1559 + seg. cont. 83 0.683483 0.6077 + 84 0.222290 0.3920 + + C #1 2pz 85 2.941249 0.1559 + seg. cont. 86 0.683483 0.6077 + 87 0.222290 0.3920 + + C #2 2pz 88 2.941249 0.1559 + seg. cont. 89 0.683483 0.6077 + 90 0.222290 0.3920 + + H #1 1s 91 3.425251 0.1543 + seg. cont. 92 0.623914 0.5353 + 93 0.168855 0.4446 + + H #2 1s 94 3.425251 0.1543 + seg. cont. 95 0.623914 0.5353 + 96 0.168855 0.4446 + + H #1 1s 97 3.425251 0.1543 + seg. cont. 98 0.623914 0.5353 + 99 0.168855 0.4446 + + H #2 1s 100 3.425251 0.1543 + seg. cont. 101 0.623914 0.5353 + 102 0.168855 0.4446 + + C #1 1s 103 71.616837 0.1543 0.0000 + seg. cont. 104 13.045096 0.5353 0.0000 + 105 3.530512 0.4446 0.0000 + 106 2.941249 0.0000 -0.1000 + 107 0.683483 0.0000 0.3995 + 108 0.222290 0.0000 0.7001 + + C #2 1s 109 71.616837 0.1543 0.0000 + seg. cont. 110 13.045096 0.5353 0.0000 + 111 3.530512 0.4446 0.0000 + 112 2.941249 0.0000 -0.1000 + 113 0.683483 0.0000 0.3995 + 114 0.222290 0.0000 0.7001 + + C #1 2px 115 2.941249 0.1559 + seg. cont. 116 0.683483 0.6077 + 117 0.222290 0.3920 + + C #2 2px 118 2.941249 0.1559 + seg. cont. 119 0.683483 0.6077 + 120 0.222290 0.3920 + + C #1 2py 121 2.941249 0.1559 + seg. cont. 122 0.683483 0.6077 + 123 0.222290 0.3920 + + C #2 2py 124 2.941249 0.1559 + seg. cont. 125 0.683483 0.6077 + 126 0.222290 0.3920 + + C #1 2pz 127 2.941249 0.1559 + seg. cont. 128 0.683483 0.6077 + 129 0.222290 0.3920 + + C #2 2pz 130 2.941249 0.1559 + seg. cont. 131 0.683483 0.6077 + 132 0.222290 0.3920 + + H #1 1s 133 3.425251 0.1543 + seg. cont. 134 0.623914 0.5353 + 135 0.168855 0.4446 + + H #2 1s 136 3.425251 0.1543 + seg. cont. 137 0.623914 0.5353 + 138 0.168855 0.4446 + + C #1 1s 139 71.616837 0.1543 0.0000 + seg. cont. 140 13.045096 0.5353 0.0000 + 141 3.530512 0.4446 0.0000 + 142 2.941249 0.0000 -0.1000 + 143 0.683483 0.0000 0.3995 + 144 0.222290 0.0000 0.7001 + + C #2 1s 145 71.616837 0.1543 0.0000 + seg. cont. 146 13.045096 0.5353 0.0000 + 147 3.530512 0.4446 0.0000 + 148 2.941249 0.0000 -0.1000 + 149 0.683483 0.0000 0.3995 + 150 0.222290 0.0000 0.7001 + + C #1 2px 151 2.941249 0.1559 + seg. cont. 152 0.683483 0.6077 + 153 0.222290 0.3920 + + C #2 2px 154 2.941249 0.1559 + seg. cont. 155 0.683483 0.6077 + 156 0.222290 0.3920 + + C #1 2py 157 2.941249 0.1559 + seg. cont. 158 0.683483 0.6077 + 159 0.222290 0.3920 + + C #2 2py 160 2.941249 0.1559 + seg. cont. 161 0.683483 0.6077 + 162 0.222290 0.3920 + + C #1 2pz 163 2.941249 0.1559 + seg. cont. 164 0.683483 0.6077 + 165 0.222290 0.3920 + + C #2 2pz 166 2.941249 0.1559 + seg. cont. 167 0.683483 0.6077 + 168 0.222290 0.3920 + + H #1 1s 169 3.425251 0.1543 + seg. cont. 170 0.623914 0.5353 + 171 0.168855 0.4446 + + H #2 1s 172 3.425251 0.1543 + seg. cont. 173 0.623914 0.5353 + 174 0.168855 0.4446 + + H #1 1s 175 3.425251 0.1543 + seg. cont. 176 0.623914 0.5353 + 177 0.168855 0.4446 + + H #2 1s 178 3.425251 0.1543 + seg. cont. 179 0.623914 0.5353 + 180 0.168855 0.4446 + + + Contracted Orbitals + ------------------- + + 1 C #1 1s 1 2 3 + 2 C #2 1s 7 8 9 + 3 C #1 1s 4 5 6 + 4 C #2 1s 10 11 12 + 5 C #1 2px 13 14 15 + 6 C #2 2px 16 17 18 + 7 C #1 2py 19 20 21 + 8 C #2 2py 22 23 24 + 9 C #1 2pz 25 26 27 + 10 C #2 2pz 28 29 30 + 11 C #1 1s 31 32 33 + 12 C #2 1s 37 38 39 + 13 C #1 1s 34 35 36 + 14 C #2 1s 40 41 42 + 15 C #1 2px 43 44 45 + 16 C #2 2px 46 47 48 + 17 C #1 2py 49 50 51 + 18 C #2 2py 52 53 54 + 19 C #1 2pz 55 56 57 + 20 C #2 2pz 58 59 60 + 21 C #1 1s 61 62 63 + 22 C #2 1s 67 68 69 + 23 C #1 1s 64 65 66 + 24 C #2 1s 70 71 72 + 25 C #1 2px 73 74 75 + 26 C #2 2px 76 77 78 + 27 C #1 2py 79 80 81 + 28 C #2 2py 82 83 84 + 29 C #1 2pz 85 86 87 + 30 C #2 2pz 88 89 90 + 31 H #1 1s 91 92 93 + 32 H #2 1s 94 95 96 + 33 H #1 1s 97 98 99 + 34 H #2 1s 100 101 102 + 35 C #1 1s 103 104 105 + 36 C #2 1s 109 110 111 + 37 C #1 1s 106 107 108 + 38 C #2 1s 112 113 114 + 39 C #1 2px 115 116 117 + 40 C #2 2px 118 119 120 + 41 C #1 2py 121 122 123 + 42 C #2 2py 124 125 126 + 43 C #1 2pz 127 128 129 + 44 C #2 2pz 130 131 132 + 45 H #1 1s 133 134 135 + 46 H #2 1s 136 137 138 + 47 C #1 1s 139 140 141 + 48 C #2 1s 145 146 147 + 49 C #1 1s 142 143 144 + 50 C #2 1s 148 149 150 + 51 C #1 2px 151 152 153 + 52 C #2 2px 154 155 156 + 53 C #1 2py 157 158 159 + 54 C #2 2py 160 161 162 + 55 C #1 2pz 163 164 165 + 56 C #2 2pz 166 167 168 + 57 H #1 1s 169 170 171 + 58 H #2 1s 172 173 174 + 59 H #1 1s 175 176 177 + 60 H #2 1s 178 179 180 + + + + + Symmetry Orbitals + ----------------- + + Number of orbitals in each symmetry: 25 5 25 5 + + + Symmetry Ag ( 1) + + 1 C 1s 1 + 2 + 2 C 1s 3 + 4 + 3 C 2px 5 - 6 + 4 C 2py 7 - 8 + 5 C 1s 11 + 12 + 6 C 1s 13 + 14 + 7 C 2px 15 - 16 + 8 C 2py 17 - 18 + 9 C 1s 21 + 22 + 10 C 1s 23 + 24 + 11 C 2px 25 - 26 + 12 C 2py 27 - 28 + 13 H 1s 31 + 32 + 14 H 1s 33 + 34 + 15 C 1s 35 + 36 + 16 C 1s 37 + 38 + 17 C 2px 39 - 40 + 18 C 2py 41 - 42 + 19 H 1s 45 + 46 + 20 C 1s 47 + 48 + 21 C 1s 49 + 50 + 22 C 2px 51 - 52 + 23 C 2py 53 - 54 + 24 H 1s 57 + 58 + 25 H 1s 59 + 60 + + + Symmetry Au ( 2) + + 26 C 2pz 9 + 10 + 27 C 2pz 19 + 20 + 28 C 2pz 29 + 30 + 29 C 2pz 43 + 44 + 30 C 2pz 55 + 56 + + + Symmetry Bu ( 3) + + 31 C 1s 1 - 2 + 32 C 1s 3 - 4 + 33 C 2px 5 + 6 + 34 C 2py 7 + 8 + 35 C 1s 11 - 12 + 36 C 1s 13 - 14 + 37 C 2px 15 + 16 + 38 C 2py 17 + 18 + 39 C 1s 21 - 22 + 40 C 1s 23 - 24 + 41 C 2px 25 + 26 + 42 C 2py 27 + 28 + 43 H 1s 31 - 32 + 44 H 1s 33 - 34 + 45 C 1s 35 - 36 + 46 C 1s 37 - 38 + 47 C 2px 39 + 40 + 48 C 2py 41 + 42 + 49 H 1s 45 - 46 + 50 C 1s 47 - 48 + 51 C 1s 49 - 50 + 52 C 2px 51 + 52 + 53 C 2py 53 + 54 + 54 H 1s 57 - 58 + 55 H 1s 59 - 60 + + + Symmetry Bg ( 4) + + 56 C 2pz 9 - 10 + 57 C 2pz 19 - 20 + 58 C 2pz 29 - 30 + 59 C 2pz 43 - 44 + 60 C 2pz 55 - 56 + + Symmetries of electric field: Bu (3) Bu (3) Au (2) + + Symmetries of magnetic field: Bg (4) Bg (4) Ag (1) + + + Copy of .mol input + ------------------ + + - as modified by symmetry addition module + +-------------------------------------------------------------------------------- +BASIS +STO-3G +divinylbenzene +Generated by Open Babel +ATOMTYPES=6 GENERATORS=2 Z XY +Charge=6.0 Atoms=3 +C 1.349877865210908 2.349412519535571 0.000000000000000 +C 2.654351730674722 0.000000000000000 0.000000000000000 +C -1.336798229463051 2.299572117470633 0.000000000000000 +Charge=1.0 Atoms=2 +H 4.730619635363026 -0.005818646397872 0.000000000000000 +H -2.388504856260325 4.086040677854972 0.000000000000000 +Charge=6.0 Atoms=1 +C 2.843026428670058 4.754059521358201 0.000000000000000 +Charge=1.0 Atoms=1 +H 4.907147459786318 4.492993430609888 0.000000000000000 +Charge=6.0 Atoms=1 +C 1.908639326929594 7.116200997209828 0.000000000000000 +Charge=1.0 Atoms=2 +H -0.125067441493340 7.507942207756005 0.000000000000000 +H 3.159390300928344 8.768615922931430 0.000000000000000 +-------------------------------------------------------------------------------- + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + *************************************************************************************** + ****************** Output from **INTEGRALS input processing (HERMIT) ****************** + *************************************************************************************** + + + - Using defaults, no **INTEGRALS input found + + Default print level: 1 + + * Nuclear model: Point charge + + Calculation of one- and two-electron Hamiltonian integrals. + + Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 + Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 + Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 + Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 + + + ************************************************************************ + ************************** Output from HERINT ************************** + ************************************************************************ + + + Threshold for neglecting two-electron integrals: 1.00D-12 + HERMIT - Number of two-electron integrals written: 491917 ( 29.4% ) + HERMIT - Megabytes written: 5.634 + + >>> Time used in TWOINT is 1.89 seconds + >>>> Total CPU time used in HERMIT: 1.99 seconds + >>>> Total wall time used in HERMIT: 0.79 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + *** Output from Huckel module : + + Using EWMO model: F + Using EHT model: T + Number of Huckel orbitals each symmetry: 25 5 25 5 + + Huckel EHT eigenvalues for symmetry : 1 + -11.412667 -11.394444 -11.380082 -11.373930 -11.366652 + -1.590572 -1.271262 -1.005483 -0.873302 -0.806759 + -0.700274 -0.549017 -0.505801 -0.412120 -0.396237 + -0.236269 -0.222264 -0.218170 -0.210043 -0.202957 + -0.184659 -0.179254 -0.174633 -0.168871 -0.162771 + + Huckel EHT eigenvalues for symmetry : 2 + -0.739871 -0.491895 -0.316005 -0.289880 -0.257531 + + Huckel EHT eigenvalues for symmetry : 3 + -11.404364 -11.393031 -11.385456 -11.370506 -11.360644 + -1.419628 -1.246250 -1.068443 -0.839873 -0.667467 + -0.602988 -0.536545 -0.523208 -0.446556 -0.440004 + -0.245140 -0.227990 -0.211513 -0.204377 -0.203207 + -0.182591 -0.175467 -0.166167 -0.162339 -0.160749 + + Huckel EHT eigenvalues for symmetry : 4 + -0.583648 -0.460396 -0.409222 -0.286360 -0.234191 + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + + Date and time (Linux) : Tue Jun 2 11:51:12 2015 + Host name : copper + + Title lines from ".mol" input file: + divinylbenzene + Generated by Open Babel + + Print level on unit LUPRI = 2 is 0 + Print level on unit LUW4 = 2 is 5 + +@ Restricted, closed shell Kohn-Sham DFT calculation. + + Initial molecular orbitals are obtained according to + ".MOSTART EHT " input option + + Wave function specification + ============================ +@ Wave function type >>> KS-DFT <<< +@ Number of closed shell electrons 70 +@ Number of electrons in active shells 0 +@ Total charge of the molecule 0 + +@ Spin multiplicity and 2 M_S 1 0 +@ Total number of symmetries 4 (point group: C2h) +@ Reference state symmetry 1 (irrep name : Ag ) + + This is a DFT calculation of type: B3LYP + Weighted mixed functional: + HF exchange: 0.20000 + VWN: 0.19000 + LYP: 0.81000 + Becke: 0.72000 + Slater: 0.80000 + + Orbital specifications + ====================== +@ Abelian symmetry species All | 1 2 3 4 +@ | Ag Au Bu Bg + --- | --- --- --- --- +@ Total number of orbitals 60 | 25 5 25 5 +@ Number of basis functions 60 | 25 5 25 5 + + ** Automatic occupation of RKS orbitals ** + + -- Initial occupation of symmetries is determined from extended Huckel guess. + -- Initial occupation of symmetries is : +@ Occupied SCF orbitals 35 | 15 2 15 3 + + Maximum number of Fock iterations 0 + Maximum number of DIIS iterations 60 + Maximum number of QC-SCF iterations 60 + Threshold for SCF convergence 1.00D-05 + + This is a DFT calculation of type: B3LYP + Weighted mixed functional: + HF exchange: 0.20000 + VWN: 0.19000 + LYP: 0.81000 + Becke: 0.72000 + Slater: 0.80000 + + + *********************************************** + ***** DIIS acceleration of SCF iterations ***** + *********************************************** + + C1-DIIS algorithm; max error vectors = 8 + + Automatic occupation of symmetries with 70 electrons. + + Iter Total energy Error norm Delta(E) SCF occupation + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -46.547567739269 69.9999799123 -2.01D-05 +@ 1 -381.645762476 4.00D+00 -3.82D+02 15 2 15 3 + Virial theorem: -V/T = 2.008993 +@ MULPOP C _1 0.15; C _2 0.15; C _1 0.12; C _2 0.12; C _1 0.11; C _2 0.11; H _1 -0.15; H _2 -0.15; H _1 -0.14; H _2 -0.14; +@ C _1 0.23; C _2 0.23; H _1 -0.15; H _2 -0.15; C _1 0.08; C _2 0.08; H _1 -0.12; H _2 -0.12; H _1 -0.13; H _2 -0.13; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -46.647441960017 69.9999810327 -1.90D-05 +@ 2 -381.950357665 1.04D+00 -3.05D-01 15 2 15 3 + Virial theorem: -V/T = 2.013400 +@ MULPOP C _1 -0.16; C _2 -0.16; C _1 -0.17; C _2 -0.17; C _1 -0.15; C _2 -0.15; H _1 0.20; H _2 0.20; H _1 0.20; H _2 0.20; +@ C _1 -0.40; C _2 -0.40; H _1 0.20; H _2 0.20; C _1 -0.04; C _2 -0.04; H _1 0.15; H _2 0.15; H _1 0.16; H _2 0.16; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -46.503473313478 69.9999801386 -1.99D-05 +@ 3 -381.934835811 1.17D+00 1.55D-02 15 2 15 3 + Virial theorem: -V/T = 2.016978 +@ MULPOP C _1 0.15; C _2 0.15; C _1 -0.05; C _2 -0.05; C _1 -0.09; C _2 -0.09; H _1 0.02; H _2 0.02; H _1 0.02; H _2 0.02; +@ C _1 0.34; C _2 0.34; H _1 0.00; H _2 0.00; C _1 -0.57; C _2 -0.57; H _1 0.08; H _2 0.08; H _1 0.08; H _2 0.08; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -46.507800522281 69.9999810284 -1.90D-05 +@ 4 -382.043746878 2.97D-01 -1.09D-01 15 2 15 3 + Virial theorem: -V/T = 2.016966 +@ MULPOP C _1 -0.01; C _2 -0.01; C _1 -0.06; C _2 -0.06; C _1 -0.05; C _2 -0.05; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06; +@ C _1 -0.16; C _2 -0.16; H _1 0.07; H _2 0.07; C _1 -0.01; C _2 -0.01; H _1 0.05; H _2 0.05; H _1 0.05; H _2 0.05; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -46.526139215452 69.9999807930 -1.92D-05 +@ 5 -382.050676762 2.31D-02 -6.93D-03 15 2 15 3 + Virial theorem: -V/T = 2.016521 +@ MULPOP C _1 -0.02; C _2 -0.02; C _1 -0.07; C _2 -0.07; C _1 -0.08; C _2 -0.08; H _1 0.08; H _2 0.08; H _1 0.08; H _2 0.08; +@ C _1 -0.07; C _2 -0.07; H _1 0.08; H _2 0.08; C _1 -0.15; C _2 -0.15; H _1 0.08; H _2 0.08; H _1 0.08; H _2 0.08; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -46.526433235854 69.9999807982 -1.92D-05 +@ 6 -382.050712189 7.59D-03 -3.54D-05 15 2 15 3 + Virial theorem: -V/T = 2.016514 +@ MULPOP C _1 -0.00; C _2 -0.00; C _1 -0.08; C _2 -0.08; C _1 -0.08; C _2 -0.08; H _1 0.08; H _2 0.08; H _1 0.08; H _2 0.08; +@ C _1 -0.08; C _2 -0.08; H _1 0.08; H _2 0.08; C _1 -0.15; C _2 -0.15; H _1 0.08; H _2 0.08; H _1 0.08; H _2 0.08; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -46.526346678074 69.9999807981 -1.92D-05 +@ 7 -382.050716433 1.58D-03 -4.24D-06 15 2 15 3 + Virial theorem: -V/T = 2.016516 +@ MULPOP C _1 -0.00; C _2 -0.00; C _1 -0.08; C _2 -0.08; C _1 -0.08; C _2 -0.08; H _1 0.08; H _2 0.08; H _1 0.08; H _2 0.08; +@ C _1 -0.08; C _2 -0.08; H _1 0.08; H _2 0.08; C _1 -0.15; C _2 -0.15; H _1 0.08; H _2 0.08; H _1 0.08; H _2 0.08; + ----------------------------------------------------------------------------- + K-S energy, electrons, error : -46.526336352132 69.9999807966 -1.92D-05 +@ 8 -382.050716649 1.86D-04 -2.17D-07 15 2 15 3 + Virial theorem: -V/T = 2.016516 +@ MULPOP C _1 -0.00; C _2 -0.00; C _1 -0.08; C _2 -0.08; C _1 -0.08; C _2 -0.08; H _1 0.08; H _2 0.08; H _1 0.08; H _2 0.08; +@ C _1 -0.08; C _2 -0.08; H _1 0.08; H _2 0.08; C _1 -0.15; C _2 -0.15; H _1 0.08; H _2 0.08; H _1 0.08; H _2 0.08; diff --git a/DALTON/DALTON-2015/stopiter_dalton_hf.out b/DALTON/DALTON-2015/stopiter_dalton_hf.out new file mode 100644 index 0000000..1fda486 --- /dev/null +++ b/DALTON/DALTON-2015/stopiter_dalton_hf.out @@ -0,0 +1,1232 @@ + + + ************************************************************************ + *************** Dalton - An Electronic Structure Program *************** + ************************************************************************ + + This is output from DALTON 2015.0 + ---------------------------------------------------------------------------- + NOTE: + + Dalton is an experimental code for the evaluation of molecular + properties using (MC)SCF, DFT, CI, and CC wave functions. + The authors accept no responsibility for the performance of + the code or for the correctness of the results. + + The code (in whole or part) is provided under a licence and + is not to be reproduced for further distribution without + the written permission of the authors or their representatives. + + See the home page "http://daltonprogram.org" for further information. + + If results obtained with this code are published, + the appropriate citations would be both of: + + K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, + L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, + J. Cukras, P. Dahle, E. K. Dalskov, U. Ekstroem, + T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, + L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, + C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, + H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, + M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, + P. Joergensen, M. Kaminski, J. Kauczor, S. Kirpekar, + T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, + J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, + O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, + C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, + J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, + T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, + T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, + A. Sanchez de Meras, T. Saue, S. P. A. Sauer, + B. Schimmelpfennig, K. Sneskov, A. H. Steindal, + K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, + E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, + O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski + and H. Agren, + "The Dalton quantum chemistry program system", + WIREs Comput. Mol. Sci. 2013. (doi: 10.1002/wcms.1172) + + and + + Dalton, a Molecular Electronic Structure Program, + Release DALTON2014.0 (2015), see http://daltonprogram.org + ---------------------------------------------------------------------------- + + Authors in alphabetical order (major contribution(s) in parenthesis): + + Kestutis Aidas, Vilnius University, Lithuania (QM/MM) + Celestino Angeli, University of Ferrara, Italy (NEVPT2) + Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) + Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) + Radovan Bast, KTH Stockholm, Sweden (DALTON installation and execution frameworks) + Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) + Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) + Ove Christiansen, Aarhus University, Denmark (CC module) + Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) + Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) + Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) + Paal Dahle, University of Oslo, Norway (Parallelization) + Erik K. Dalskov, UNI-C, Denmark (SOPPA) + Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) + Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) + Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) + Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) + Heike Fliegl, University of Oslo, Norway (CCSD(R12)) + Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) + Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) + Christof Haettig, Ruhr-University Bochum, Germany (CC module) + Kasper Hald, Aarhus University, Denmark (CC module) + Asger Halkier, Aarhus University, Denmark (CC module) + Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) + Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) + Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) + Alf Christian Hennum, University of Oslo, Norway (Parity violation) + Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) + Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) + Maria Francesca Iozzi, University of Oslo, Norway (RPA) + Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) + Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) + Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) + Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) + Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) + Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) + Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) + Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) + Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) + Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) + Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) + Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) + Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) + Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) + Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) + Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) + Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) + Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) + Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) + Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) + Patrick Norman, Linkoeping University, Sweden (Cubic response and complex response in RESPONS) + Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) + Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) + Anders Osted, Copenhagen University, Denmark (QM/MM) + Martin J. Packer, University of Sheffield, UK (SOPPA) + Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) + Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) + Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) + Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) + Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) + Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) + Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) + Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) + Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) + Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) + Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) + Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) + Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) + Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) + Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) + Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) + Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) + K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) + Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) + Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) + David P. Tew, University of Bristol, England (CCSD(R12)) + Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) + David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) + Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) + -------------------------------------------------------------------------------- + + Date and time (Linux) : Tue Jun 2 11:50:08 2015 + Host name : copper + + * Work memory size : 64000000 = 488.28 megabytes. + + * Directories for basis set searches: + 1) /home/eric/development/cclib_berquist/data/DALTON/basicDALTON-2015 + 2) /home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis + + +Compilation information +----------------------- + + Who compiled | eric + Host | copper + System | Linux-3.13.0-46-generic + CMake generator | Unix Makefiles + Processor | x86_64 + 64-bit integers | OFF + MPI | OFF + Fortran compiler | /home/eric/opt/apps/intel/2013_sp1_update1/compose + | r_xe_2013_sp1.1.106/bin/intel64/ifort + Fortran compiler version | ifort (IFORT) 14.0.1 20131008 + C compiler | /home/eric/opt/apps/intel/2013_sp1_update1/compose + | r_xe_2013_sp1.1.106/bin/intel64/icc + C compiler version | icc (ICC) 14.0.1 20131008 + C++ compiler | /home/eric/opt/apps/intel/2013_sp1_update1/compose + | r_xe_2013_sp1.1.106/bin/intel64/icpc + C++ compiler version | icpc (ICC) 14.0.1 20131008 + Static linking | OFF + Last Git revision | d34efb170c481236ad60c789dea90a4c857c6bab + Configuration time | 2015-03-16 13:50:41.378554 + + + Content of the .dal input file + ---------------------------------- + +BASIS +STO-3G +divinylbenzene +Generated by Open Babel +AtomTypes=6 Angstrom +Charge=6.0 Atoms=6 +C -1.4152533224 0.2302217854 0.00 +C 1.4152533224 -0.2302217854 0.00 +C -0.4951331558 1.3144608674 0.00 +C 0.4951331558 -1.3144608674 0.00 +C 0.8894090436 1.0909493743 0.00 +C -0.8894090436 -1.0909493743 0.00 +Charge=1.0 Atoms=4 +H -0.8795511985 2.3437343748 0.00 +H 0.8795511985 -2.3437343748 0.00 +H 1.5779041557 1.9450061275 0.00 +H -1.5779041557 -1.9450061275 0.00 +Charge=6.0 Atoms=2 +C 2.8845844962 -0.5210893778 0.00 +C -2.8845844962 0.5210893778 0.00 +Charge=1.0 Atoms=2 +H 3.1403356810 -1.5919605685 0.00 +H -3.1403356810 1.5919605685 0.00 +Charge=6.0 Atoms=2 +C 3.8800428103 0.3822535424 0.00 +C -3.8800428103 -0.3822535424 0.00 +Charge=1.0 Atoms=4 +H 3.6946765858 1.4624389570 0.00 +H -3.6946765858 -1.4624389570 0.00 +H 4.9316453546 0.0711049543 0.00 +H -4.9316453546 -0.0711049543 0.00 + +**DALTON +.RUN WAVE FUNCTIONS +.RUN PROPERTIES +*MOLBAS +.PRINT + 2 +**WAVE FUNCTIONS +.HF +**END OF + + + ******************************************************************* + *********** Output from DALTON general input processing *********** + ******************************************************************* + + -------------------------------------------------------------------------------- + Overall default print level: 0 + Print level for DALTON.STAT: 1 + + HERMIT 1- and 2-electron integral sections will be executed + "Old" integral transformation used (limited to max 255 basis functions) + Wave function sections will be executed (SIRIUS module) + Static molecular property section will be executed (ABACUS module) + -------------------------------------------------------------------------------- + + + Changes of defaults for *MOLBAS: + -------------------------------- + + Print level in molecule setup (READIN): 2 + + + + **************************************************************************** + *************** Output of molecule and basis set information *************** + **************************************************************************** + + + Basis set 1 is "STO-3G" from the basis set library. + + The two title cards from your ".mol" input: + ------------------------------------------------------------------------ + 1: divinylbenzene + 2: Generated by Open Babel + ------------------------------------------------------------------------ + + Coordinates are entered in Angstrom and converted to atomic units. + - Conversion factor : 1 bohr = 0.52917721 A + + Atomic type no. 1 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 6 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 6 : + Trying file: "/home/eric/development/cclib_berquist/data/DALTON/basicDALTON-2015/STO-3G" + Trying file: "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + Basis set file used for this atomic type with Z = 6 : + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/ano-4" + + Atomic type no. 2 + -------------------- + Nuclear charge: 1.00000 + Number of symmetry independent centers: 4 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 1 : + Trying file: "/home/eric/development/cclib_berquist/data/DALTON/basicDALTON-2015/STO-3G" + Trying file: "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + Basis set file used for this atomic type with Z = 1 : + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/ano-4" + + Atomic type no. 3 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 2 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 6 : + Trying file: "/home/eric/development/cclib_berquist/data/DALTON/basicDALTON-2015/STO-3G" + Trying file: "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + Basis set file used for this atomic type with Z = 6 : + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/ano-4" + + Atomic type no. 4 + -------------------- + Nuclear charge: 1.00000 + Number of symmetry independent centers: 2 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 1 : + Trying file: "/home/eric/development/cclib_berquist/data/DALTON/basicDALTON-2015/STO-3G" + Trying file: "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + Basis set file used for this atomic type with Z = 1 : + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/ano-4" + + Atomic type no. 5 + -------------------- + Nuclear charge: 6.00000 + Number of symmetry independent centers: 2 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 6 : + Trying file: "/home/eric/development/cclib_berquist/data/DALTON/basicDALTON-2015/STO-3G" + Trying file: "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + Basis set file used for this atomic type with Z = 6 : + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/ano-4" + + Atomic type no. 6 + -------------------- + Nuclear charge: 1.00000 + Number of symmetry independent centers: 4 + Number of basis sets to read; 2 + Basis set file used for this atomic type with Z = 1 : + Trying file: "/home/eric/development/cclib_berquist/data/DALTON/basicDALTON-2015/STO-3G" + Trying file: "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/STO-3G" + Basis set file used for this atomic type with Z = 1 : + "/home/eric/opt/apps/dalton/2015-i2013.sp1.1-mkl-omp/dalton/basis/ano-4" + + + SYMADD: Requested addition of symmetry + -------------------------------------- + + Symmetry test threshold: 5.00E-06 + +@ The molecule is centered at center of mass and rotated +@ so principal axes of inertia are along coordinate axes. + + Symmetry class found: C(2h) + + Symmetry Independent Centres + ---------------------------- + 6 : 2.65435173 0.00000000 0.00000000 Isotope 1 + 6 : -1.33679823 2.29957212 0.00000000 Isotope 1 + 6 : 1.34987787 2.34941252 0.00000000 Isotope 1 + 6 : 2.84302643 4.75405952 0.00000000 Isotope 1 + 6 : 1.90863933 7.11620100 0.00000000 Isotope 1 + 1 : 4.73061964 -0.00581865 0.00000000 Isotope 1 + 1 : -2.38850486 4.08604068 0.00000000 Isotope 1 + 1 : 4.90714746 4.49299343 0.00000000 Isotope 1 + 1 : -0.12506744 7.50794221 0.00000000 Isotope 1 + 1 : 3.15939030 8.76861592 0.00000000 Isotope 1 + + The following elements were found: Z XY + + + SYMGRP: Point group information + ------------------------------- + +@ Full point group is: C(2h) +@ Represented as: C2h + +@ * The irrep name for each symmetry: 1: Ag 2: Au 3: Bu 4: Bg + + * The point group was generated by: + + Reflection in the xy-plane + Rotation about the z-axis + + * Group multiplication table + + | E C2z i Oxy + -----+-------------------- + E | E C2z i Oxy + C2z | C2z E Oxy i + i | i Oxy E C2z + Oxy | Oxy i C2z E + + * Character table + + | E C2z i Oxy + -----+-------------------- + Ag | 1 1 1 1 + Au | 1 1 -1 -1 + Bu | 1 -1 -1 1 + Bg | 1 -1 1 -1 + + * Direct product table + + | Ag Au Bu Bg + -----+-------------------- + Ag | Ag Au Bu Bg + Au | Au Ag Bg Bu + Bu | Bu Bg Ag Au + Bg | Bg Bu Au Ag + + + Isotopic Masses + --------------- + + C _1 12.000000 + C _2 12.000000 + C _1 12.000000 + C _2 12.000000 + C _1 12.000000 + C _2 12.000000 + H _1 1.007825 + H _2 1.007825 + H _1 1.007825 + H _2 1.007825 + C _1 12.000000 + C _2 12.000000 + H _1 1.007825 + H _2 1.007825 + C _1 12.000000 + C _2 12.000000 + H _1 1.007825 + H _2 1.007825 + H _1 1.007825 + H _2 1.007825 + + Total mass: 130.078250 amu + Natural abundance: 89.395 % + + Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 + + + Atoms and basis sets + -------------------- + + Number of atom types : 6 + Total number of atoms: 20 + + Basis set used is "STO-3G" from the basis set library. + + label atoms charge prim cont basis + ---------------------------------------------------------------------- + C 6 6.0000 15 5 [6s3p|2s1p] + H 4 1.0000 3 1 [3s|1s] + C 2 6.0000 15 5 [6s3p|2s1p] + H 2 1.0000 3 1 [3s|1s] + C 2 6.0000 15 5 [6s3p|2s1p] + H 4 1.0000 3 1 [3s|1s] + ---------------------------------------------------------------------- + total: 20 70.0000 180 60 + ---------------------------------------------------------------------- + + Threshold for neglecting AO integrals: 1.00D-12 + + + Cartesian Coordinates (a.u.) + ---------------------------- + + Total number of coordinates: 60 + C / 1 : 1 x 1.3498778652 2 y 2.3494125195 3 z 0.0000000000 + C / 2 : 4 x -1.3498778652 5 y -2.3494125195 6 z 0.0000000000 + C / 1 : 7 x 2.6543517307 8 y 0.0000000000 9 z 0.0000000000 + C / 2 : 10 x -2.6543517307 11 y 0.0000000000 12 z 0.0000000000 + C / 1 : 13 x -1.3367982295 14 y 2.2995721175 15 z 0.0000000000 + C / 2 : 16 x 1.3367982295 17 y -2.2995721175 18 z 0.0000000000 + H / 1 : 19 x 4.7306196354 20 y -0.0058186464 21 z 0.0000000000 + H / 2 : 22 x -4.7306196354 23 y 0.0058186464 24 z 0.0000000000 + H / 1 : 25 x -2.3885048563 26 y 4.0860406779 27 z 0.0000000000 + H / 2 : 28 x 2.3885048563 29 y -4.0860406779 30 z 0.0000000000 + C / 1 : 31 x 2.8430264287 32 y 4.7540595214 33 z 0.0000000000 + C / 2 : 34 x -2.8430264287 35 y -4.7540595214 36 z 0.0000000000 + H / 1 : 37 x 4.9071474598 38 y 4.4929934306 39 z 0.0000000000 + H / 2 : 40 x -4.9071474598 41 y -4.4929934306 42 z 0.0000000000 + C / 1 : 43 x 1.9086393269 44 y 7.1162009972 45 z 0.0000000000 + C / 2 : 46 x -1.9086393269 47 y -7.1162009972 48 z 0.0000000000 + H / 1 : 49 x -0.1250674415 50 y 7.5079422078 51 z 0.0000000000 + H / 2 : 52 x 0.1250674415 53 y -7.5079422078 54 z 0.0000000000 + H / 1 : 55 x 3.1593903009 56 y 8.7686159229 57 z 0.0000000000 + H / 2 : 58 x -3.1593903009 59 y -8.7686159229 60 z 0.0000000000 + + + Symmetry Coordinates + -------------------- + + Number of coordinates in each symmetry: 20 10 20 10 + + Symmetry Ag ( 1) + + 1 C x [ 1 - 4 ]/2 + 2 C y [ 2 - 5 ]/2 + 3 C x [ 7 - 10 ]/2 + 4 C y [ 8 - 11 ]/2 + 5 C x [ 13 - 16 ]/2 + 6 C y [ 14 - 17 ]/2 + 7 H x [ 19 - 22 ]/2 + 8 H y [ 20 - 23 ]/2 + 9 H x [ 25 - 28 ]/2 + 10 H y [ 26 - 29 ]/2 + 11 C x [ 31 - 34 ]/2 + 12 C y [ 32 - 35 ]/2 + 13 H x [ 37 - 40 ]/2 + 14 H y [ 38 - 41 ]/2 + 15 C x [ 43 - 46 ]/2 + 16 C y [ 44 - 47 ]/2 + 17 H x [ 49 - 52 ]/2 + 18 H y [ 50 - 53 ]/2 + 19 H x [ 55 - 58 ]/2 + 20 H y [ 56 - 59 ]/2 + + Symmetry Au ( 2) + + 21 C z [ 3 + 6 ]/2 + 22 C z [ 9 + 12 ]/2 + 23 C z [ 15 + 18 ]/2 + 24 H z [ 21 + 24 ]/2 + 25 H z [ 27 + 30 ]/2 + 26 C z [ 33 + 36 ]/2 + 27 H z [ 39 + 42 ]/2 + 28 C z [ 45 + 48 ]/2 + 29 H z [ 51 + 54 ]/2 + 30 H z [ 57 + 60 ]/2 + + Symmetry Bu ( 3) + + 31 C x [ 1 + 4 ]/2 + 32 C y [ 2 + 5 ]/2 + 33 C x [ 7 + 10 ]/2 + 34 C y [ 8 + 11 ]/2 + 35 C x [ 13 + 16 ]/2 + 36 C y [ 14 + 17 ]/2 + 37 H x [ 19 + 22 ]/2 + 38 H y [ 20 + 23 ]/2 + 39 H x [ 25 + 28 ]/2 + 40 H y [ 26 + 29 ]/2 + 41 C x [ 31 + 34 ]/2 + 42 C y [ 32 + 35 ]/2 + 43 H x [ 37 + 40 ]/2 + 44 H y [ 38 + 41 ]/2 + 45 C x [ 43 + 46 ]/2 + 46 C y [ 44 + 47 ]/2 + 47 H x [ 49 + 52 ]/2 + 48 H y [ 50 + 53 ]/2 + 49 H x [ 55 + 58 ]/2 + 50 H y [ 56 + 59 ]/2 + + Symmetry Bg ( 4) + + 51 C z [ 3 - 6 ]/2 + 52 C z [ 9 - 12 ]/2 + 53 C z [ 15 - 18 ]/2 + 54 H z [ 21 - 24 ]/2 + 55 H z [ 27 - 30 ]/2 + 56 C z [ 33 - 36 ]/2 + 57 H z [ 39 - 42 ]/2 + 58 C z [ 45 - 48 ]/2 + 59 H z [ 51 - 54 ]/2 + 60 H z [ 57 - 60 ]/2 + + Max interatomic separation is 9.8643 Angstrom ( 18.6409 Bohr) + between atoms 20 and 19, "H _2" and "H _1". + + Min HX interatomic separation is 1.0960 Angstrom ( 2.0711 Bohr) + + Min YX interatomic separation is 1.3442 Angstrom ( 2.5402 Bohr) + + + Bond distances (Angstrom): + -------------------------- + + atom 1 atom 2 distance + ------ ------ -------- + bond distance: C _1 C _1 1.422039 + bond distance: C _2 C _2 1.422039 + bond distance: C _1 C _1 1.421972 + bond distance: C _1 C _2 1.402467 + bond distance: C _2 C _2 1.421972 + bond distance: C _2 C _1 1.402467 + bond distance: H _1 C _1 1.098718 + bond distance: H _2 C _2 1.098718 + bond distance: H _1 C _1 1.097013 + bond distance: H _2 C _2 1.097013 + bond distance: C _1 C _1 1.497844 + bond distance: C _2 C _2 1.497844 + bond distance: H _1 C _1 1.100988 + bond distance: H _2 C _2 1.100988 + bond distance: C _1 C _1 1.344234 + bond distance: C _2 C _2 1.344234 + bond distance: H _1 C _1 1.095975 + bond distance: H _2 C _2 1.095975 + bond distance: H _1 C _1 1.096668 + bond distance: H _2 C _2 1.096668 + + + Bond angles (degrees): + ---------------------- + + atom 1 atom 2 atom 3 angle + ------ ------ ------ ----- + bond angle: C _1 C _1 C _1 117.978 + bond angle: C _1 C _1 C _1 119.122 + bond angle: C _1 C _1 C _1 122.901 + bond angle: C _2 C _2 C _2 117.978 + bond angle: C _2 C _2 C _2 119.122 + bond angle: C _2 C _2 C _2 122.901 + bond angle: C _1 C _1 C _2 121.149 + bond angle: C _1 C _1 H _1 119.201 + bond angle: C _2 C _1 H _1 119.650 + bond angle: C _2 C _2 C _1 121.149 + bond angle: C _2 C _2 H _2 119.201 + bond angle: C _1 C _2 H _2 119.650 + bond angle: C _1 C _1 C _2 120.874 + bond angle: C _1 C _1 H _1 119.423 + bond angle: C _2 C _1 H _1 119.704 + bond angle: C _2 C _2 C _1 120.874 + bond angle: C _2 C _2 H _2 119.423 + bond angle: C _1 C _2 H _2 119.704 + bond angle: C _1 C _1 H _1 114.630 + bond angle: C _1 C _1 C _1 126.580 + bond angle: H _1 C _1 C _1 118.791 + bond angle: C _2 C _2 H _2 114.630 + bond angle: C _2 C _2 C _2 126.580 + bond angle: H _2 C _2 C _2 118.791 + bond angle: C _1 C _1 H _1 122.485 + bond angle: C _1 C _1 H _1 121.295 + bond angle: H _1 C _1 H _1 116.220 + bond angle: C _2 C _2 H _2 122.485 + bond angle: C _2 C _2 H _2 121.295 + bond angle: H _2 C _2 H _2 116.220 + + + + + Principal moments of inertia (u*A**2) and principal axes + -------------------------------------------------------- + + IA 109.440483 0.348144 0.937441 0.000000 + IB 736.959951 0.937441 -0.348144 0.000000 + IC 846.400433 0.000000 0.000000 1.000000 + + + Rotational constants + -------------------- + +@ The molecule is planar. + + A B C + + 4617.8434 685.7618 597.0921 MHz + 0.154035 0.022875 0.019917 cm-1 + + +@ Nuclear repulsion energy : 445.936979976608 Hartree + + + Orbital exponents and contraction coefficients + ---------------------------------------------- + + + C #1 1s 1 71.616837 0.1543 0.0000 + seg. cont. 2 13.045096 0.5353 0.0000 + 3 3.530512 0.4446 0.0000 + 4 2.941249 0.0000 -0.1000 + 5 0.683483 0.0000 0.3995 + 6 0.222290 0.0000 0.7001 + + C #2 1s 7 71.616837 0.1543 0.0000 + seg. cont. 8 13.045096 0.5353 0.0000 + 9 3.530512 0.4446 0.0000 + 10 2.941249 0.0000 -0.1000 + 11 0.683483 0.0000 0.3995 + 12 0.222290 0.0000 0.7001 + + C #1 2px 13 2.941249 0.1559 + seg. cont. 14 0.683483 0.6077 + 15 0.222290 0.3920 + + C #2 2px 16 2.941249 0.1559 + seg. cont. 17 0.683483 0.6077 + 18 0.222290 0.3920 + + C #1 2py 19 2.941249 0.1559 + seg. cont. 20 0.683483 0.6077 + 21 0.222290 0.3920 + + C #2 2py 22 2.941249 0.1559 + seg. cont. 23 0.683483 0.6077 + 24 0.222290 0.3920 + + C #1 2pz 25 2.941249 0.1559 + seg. cont. 26 0.683483 0.6077 + 27 0.222290 0.3920 + + C #2 2pz 28 2.941249 0.1559 + seg. cont. 29 0.683483 0.6077 + 30 0.222290 0.3920 + + C #1 1s 31 71.616837 0.1543 0.0000 + seg. cont. 32 13.045096 0.5353 0.0000 + 33 3.530512 0.4446 0.0000 + 34 2.941249 0.0000 -0.1000 + 35 0.683483 0.0000 0.3995 + 36 0.222290 0.0000 0.7001 + + C #2 1s 37 71.616837 0.1543 0.0000 + seg. cont. 38 13.045096 0.5353 0.0000 + 39 3.530512 0.4446 0.0000 + 40 2.941249 0.0000 -0.1000 + 41 0.683483 0.0000 0.3995 + 42 0.222290 0.0000 0.7001 + + C #1 2px 43 2.941249 0.1559 + seg. cont. 44 0.683483 0.6077 + 45 0.222290 0.3920 + + C #2 2px 46 2.941249 0.1559 + seg. cont. 47 0.683483 0.6077 + 48 0.222290 0.3920 + + C #1 2py 49 2.941249 0.1559 + seg. cont. 50 0.683483 0.6077 + 51 0.222290 0.3920 + + C #2 2py 52 2.941249 0.1559 + seg. cont. 53 0.683483 0.6077 + 54 0.222290 0.3920 + + C #1 2pz 55 2.941249 0.1559 + seg. cont. 56 0.683483 0.6077 + 57 0.222290 0.3920 + + C #2 2pz 58 2.941249 0.1559 + seg. cont. 59 0.683483 0.6077 + 60 0.222290 0.3920 + + C #1 1s 61 71.616837 0.1543 0.0000 + seg. cont. 62 13.045096 0.5353 0.0000 + 63 3.530512 0.4446 0.0000 + 64 2.941249 0.0000 -0.1000 + 65 0.683483 0.0000 0.3995 + 66 0.222290 0.0000 0.7001 + + C #2 1s 67 71.616837 0.1543 0.0000 + seg. cont. 68 13.045096 0.5353 0.0000 + 69 3.530512 0.4446 0.0000 + 70 2.941249 0.0000 -0.1000 + 71 0.683483 0.0000 0.3995 + 72 0.222290 0.0000 0.7001 + + C #1 2px 73 2.941249 0.1559 + seg. cont. 74 0.683483 0.6077 + 75 0.222290 0.3920 + + C #2 2px 76 2.941249 0.1559 + seg. cont. 77 0.683483 0.6077 + 78 0.222290 0.3920 + + C #1 2py 79 2.941249 0.1559 + seg. cont. 80 0.683483 0.6077 + 81 0.222290 0.3920 + + C #2 2py 82 2.941249 0.1559 + seg. cont. 83 0.683483 0.6077 + 84 0.222290 0.3920 + + C #1 2pz 85 2.941249 0.1559 + seg. cont. 86 0.683483 0.6077 + 87 0.222290 0.3920 + + C #2 2pz 88 2.941249 0.1559 + seg. cont. 89 0.683483 0.6077 + 90 0.222290 0.3920 + + H #1 1s 91 3.425251 0.1543 + seg. cont. 92 0.623914 0.5353 + 93 0.168855 0.4446 + + H #2 1s 94 3.425251 0.1543 + seg. cont. 95 0.623914 0.5353 + 96 0.168855 0.4446 + + H #1 1s 97 3.425251 0.1543 + seg. cont. 98 0.623914 0.5353 + 99 0.168855 0.4446 + + H #2 1s 100 3.425251 0.1543 + seg. cont. 101 0.623914 0.5353 + 102 0.168855 0.4446 + + C #1 1s 103 71.616837 0.1543 0.0000 + seg. cont. 104 13.045096 0.5353 0.0000 + 105 3.530512 0.4446 0.0000 + 106 2.941249 0.0000 -0.1000 + 107 0.683483 0.0000 0.3995 + 108 0.222290 0.0000 0.7001 + + C #2 1s 109 71.616837 0.1543 0.0000 + seg. cont. 110 13.045096 0.5353 0.0000 + 111 3.530512 0.4446 0.0000 + 112 2.941249 0.0000 -0.1000 + 113 0.683483 0.0000 0.3995 + 114 0.222290 0.0000 0.7001 + + C #1 2px 115 2.941249 0.1559 + seg. cont. 116 0.683483 0.6077 + 117 0.222290 0.3920 + + C #2 2px 118 2.941249 0.1559 + seg. cont. 119 0.683483 0.6077 + 120 0.222290 0.3920 + + C #1 2py 121 2.941249 0.1559 + seg. cont. 122 0.683483 0.6077 + 123 0.222290 0.3920 + + C #2 2py 124 2.941249 0.1559 + seg. cont. 125 0.683483 0.6077 + 126 0.222290 0.3920 + + C #1 2pz 127 2.941249 0.1559 + seg. cont. 128 0.683483 0.6077 + 129 0.222290 0.3920 + + C #2 2pz 130 2.941249 0.1559 + seg. cont. 131 0.683483 0.6077 + 132 0.222290 0.3920 + + H #1 1s 133 3.425251 0.1543 + seg. cont. 134 0.623914 0.5353 + 135 0.168855 0.4446 + + H #2 1s 136 3.425251 0.1543 + seg. cont. 137 0.623914 0.5353 + 138 0.168855 0.4446 + + C #1 1s 139 71.616837 0.1543 0.0000 + seg. cont. 140 13.045096 0.5353 0.0000 + 141 3.530512 0.4446 0.0000 + 142 2.941249 0.0000 -0.1000 + 143 0.683483 0.0000 0.3995 + 144 0.222290 0.0000 0.7001 + + C #2 1s 145 71.616837 0.1543 0.0000 + seg. cont. 146 13.045096 0.5353 0.0000 + 147 3.530512 0.4446 0.0000 + 148 2.941249 0.0000 -0.1000 + 149 0.683483 0.0000 0.3995 + 150 0.222290 0.0000 0.7001 + + C #1 2px 151 2.941249 0.1559 + seg. cont. 152 0.683483 0.6077 + 153 0.222290 0.3920 + + C #2 2px 154 2.941249 0.1559 + seg. cont. 155 0.683483 0.6077 + 156 0.222290 0.3920 + + C #1 2py 157 2.941249 0.1559 + seg. cont. 158 0.683483 0.6077 + 159 0.222290 0.3920 + + C #2 2py 160 2.941249 0.1559 + seg. cont. 161 0.683483 0.6077 + 162 0.222290 0.3920 + + C #1 2pz 163 2.941249 0.1559 + seg. cont. 164 0.683483 0.6077 + 165 0.222290 0.3920 + + C #2 2pz 166 2.941249 0.1559 + seg. cont. 167 0.683483 0.6077 + 168 0.222290 0.3920 + + H #1 1s 169 3.425251 0.1543 + seg. cont. 170 0.623914 0.5353 + 171 0.168855 0.4446 + + H #2 1s 172 3.425251 0.1543 + seg. cont. 173 0.623914 0.5353 + 174 0.168855 0.4446 + + H #1 1s 175 3.425251 0.1543 + seg. cont. 176 0.623914 0.5353 + 177 0.168855 0.4446 + + H #2 1s 178 3.425251 0.1543 + seg. cont. 179 0.623914 0.5353 + 180 0.168855 0.4446 + + + Contracted Orbitals + ------------------- + + 1 C #1 1s 1 2 3 + 2 C #2 1s 7 8 9 + 3 C #1 1s 4 5 6 + 4 C #2 1s 10 11 12 + 5 C #1 2px 13 14 15 + 6 C #2 2px 16 17 18 + 7 C #1 2py 19 20 21 + 8 C #2 2py 22 23 24 + 9 C #1 2pz 25 26 27 + 10 C #2 2pz 28 29 30 + 11 C #1 1s 31 32 33 + 12 C #2 1s 37 38 39 + 13 C #1 1s 34 35 36 + 14 C #2 1s 40 41 42 + 15 C #1 2px 43 44 45 + 16 C #2 2px 46 47 48 + 17 C #1 2py 49 50 51 + 18 C #2 2py 52 53 54 + 19 C #1 2pz 55 56 57 + 20 C #2 2pz 58 59 60 + 21 C #1 1s 61 62 63 + 22 C #2 1s 67 68 69 + 23 C #1 1s 64 65 66 + 24 C #2 1s 70 71 72 + 25 C #1 2px 73 74 75 + 26 C #2 2px 76 77 78 + 27 C #1 2py 79 80 81 + 28 C #2 2py 82 83 84 + 29 C #1 2pz 85 86 87 + 30 C #2 2pz 88 89 90 + 31 H #1 1s 91 92 93 + 32 H #2 1s 94 95 96 + 33 H #1 1s 97 98 99 + 34 H #2 1s 100 101 102 + 35 C #1 1s 103 104 105 + 36 C #2 1s 109 110 111 + 37 C #1 1s 106 107 108 + 38 C #2 1s 112 113 114 + 39 C #1 2px 115 116 117 + 40 C #2 2px 118 119 120 + 41 C #1 2py 121 122 123 + 42 C #2 2py 124 125 126 + 43 C #1 2pz 127 128 129 + 44 C #2 2pz 130 131 132 + 45 H #1 1s 133 134 135 + 46 H #2 1s 136 137 138 + 47 C #1 1s 139 140 141 + 48 C #2 1s 145 146 147 + 49 C #1 1s 142 143 144 + 50 C #2 1s 148 149 150 + 51 C #1 2px 151 152 153 + 52 C #2 2px 154 155 156 + 53 C #1 2py 157 158 159 + 54 C #2 2py 160 161 162 + 55 C #1 2pz 163 164 165 + 56 C #2 2pz 166 167 168 + 57 H #1 1s 169 170 171 + 58 H #2 1s 172 173 174 + 59 H #1 1s 175 176 177 + 60 H #2 1s 178 179 180 + + + + + Symmetry Orbitals + ----------------- + + Number of orbitals in each symmetry: 25 5 25 5 + + + Symmetry Ag ( 1) + + 1 C 1s 1 + 2 + 2 C 1s 3 + 4 + 3 C 2px 5 - 6 + 4 C 2py 7 - 8 + 5 C 1s 11 + 12 + 6 C 1s 13 + 14 + 7 C 2px 15 - 16 + 8 C 2py 17 - 18 + 9 C 1s 21 + 22 + 10 C 1s 23 + 24 + 11 C 2px 25 - 26 + 12 C 2py 27 - 28 + 13 H 1s 31 + 32 + 14 H 1s 33 + 34 + 15 C 1s 35 + 36 + 16 C 1s 37 + 38 + 17 C 2px 39 - 40 + 18 C 2py 41 - 42 + 19 H 1s 45 + 46 + 20 C 1s 47 + 48 + 21 C 1s 49 + 50 + 22 C 2px 51 - 52 + 23 C 2py 53 - 54 + 24 H 1s 57 + 58 + 25 H 1s 59 + 60 + + + Symmetry Au ( 2) + + 26 C 2pz 9 + 10 + 27 C 2pz 19 + 20 + 28 C 2pz 29 + 30 + 29 C 2pz 43 + 44 + 30 C 2pz 55 + 56 + + + Symmetry Bu ( 3) + + 31 C 1s 1 - 2 + 32 C 1s 3 - 4 + 33 C 2px 5 + 6 + 34 C 2py 7 + 8 + 35 C 1s 11 - 12 + 36 C 1s 13 - 14 + 37 C 2px 15 + 16 + 38 C 2py 17 + 18 + 39 C 1s 21 - 22 + 40 C 1s 23 - 24 + 41 C 2px 25 + 26 + 42 C 2py 27 + 28 + 43 H 1s 31 - 32 + 44 H 1s 33 - 34 + 45 C 1s 35 - 36 + 46 C 1s 37 - 38 + 47 C 2px 39 + 40 + 48 C 2py 41 + 42 + 49 H 1s 45 - 46 + 50 C 1s 47 - 48 + 51 C 1s 49 - 50 + 52 C 2px 51 + 52 + 53 C 2py 53 + 54 + 54 H 1s 57 - 58 + 55 H 1s 59 - 60 + + + Symmetry Bg ( 4) + + 56 C 2pz 9 - 10 + 57 C 2pz 19 - 20 + 58 C 2pz 29 - 30 + 59 C 2pz 43 - 44 + 60 C 2pz 55 - 56 + + Symmetries of electric field: Bu (3) Bu (3) Au (2) + + Symmetries of magnetic field: Bg (4) Bg (4) Ag (1) + + + Copy of .mol input + ------------------ + + - as modified by symmetry addition module + +-------------------------------------------------------------------------------- +BASIS +STO-3G +divinylbenzene +Generated by Open Babel +ATOMTYPES=6 GENERATORS=2 Z XY +Charge=6.0 Atoms=3 +C 1.349877865210908 2.349412519535571 0.000000000000000 +C 2.654351730674722 0.000000000000000 0.000000000000000 +C -1.336798229463051 2.299572117470633 0.000000000000000 +Charge=1.0 Atoms=2 +H 4.730619635363026 -0.005818646397872 0.000000000000000 +H -2.388504856260325 4.086040677854972 0.000000000000000 +Charge=6.0 Atoms=1 +C 2.843026428670058 4.754059521358201 0.000000000000000 +Charge=1.0 Atoms=1 +H 4.907147459786318 4.492993430609888 0.000000000000000 +Charge=6.0 Atoms=1 +C 1.908639326929594 7.116200997209828 0.000000000000000 +Charge=1.0 Atoms=2 +H -0.125067441493340 7.507942207756005 0.000000000000000 +H 3.159390300928344 8.768615922931430 0.000000000000000 +-------------------------------------------------------------------------------- + + + + .---------------------------------------. + | Starting in Integral Section (HERMIT) | + `---------------------------------------' + + + + *************************************************************************************** + ****************** Output from **INTEGRALS input processing (HERMIT) ****************** + *************************************************************************************** + + + - Using defaults, no **INTEGRALS input found + + Default print level: 1 + + * Nuclear model: Point charge + + Calculation of one- and two-electron Hamiltonian integrals. + + Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 + Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 + Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 + Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 + + + ************************************************************************ + ************************** Output from HERINT ************************** + ************************************************************************ + + + Threshold for neglecting two-electron integrals: 1.00D-12 + HERMIT - Number of two-electron integrals written: 491917 ( 29.4% ) + HERMIT - Megabytes written: 5.634 + + >>> Time used in TWOINT is 1.90 seconds + >>>> Total CPU time used in HERMIT: 1.97 seconds + >>>> Total wall time used in HERMIT: 0.80 seconds + + + .----------------------------------. + | End of Integral Section (HERMIT) | + `----------------------------------' + + + + .--------------------------------------------. + | Starting in Wave Function Section (SIRIUS) | + `--------------------------------------------' + + + *** Output from Huckel module : + + Using EWMO model: F + Using EHT model: T + Number of Huckel orbitals each symmetry: 25 5 25 5 + + Huckel EHT eigenvalues for symmetry : 1 + -11.412667 -11.394444 -11.380082 -11.373930 -11.366652 + -1.590572 -1.271262 -1.005483 -0.873302 -0.806759 + -0.700274 -0.549017 -0.505801 -0.412120 -0.396237 + -0.236269 -0.222264 -0.218170 -0.210043 -0.202957 + -0.184659 -0.179254 -0.174633 -0.168871 -0.162771 + + Huckel EHT eigenvalues for symmetry : 2 + -0.739871 -0.491895 -0.316005 -0.289880 -0.257531 + + Huckel EHT eigenvalues for symmetry : 3 + -11.404364 -11.393031 -11.385456 -11.370506 -11.360644 + -1.419628 -1.246250 -1.068443 -0.839873 -0.667467 + -0.602988 -0.536545 -0.523208 -0.446556 -0.440004 + -0.245140 -0.227990 -0.211513 -0.204377 -0.203207 + -0.182591 -0.175467 -0.166167 -0.162339 -0.160749 + + Huckel EHT eigenvalues for symmetry : 4 + -0.583648 -0.460396 -0.409222 -0.286360 -0.234191 + + ********************************************************************** + *SIRIUS* a direct, restricted step, second order MCSCF program * + ********************************************************************** + + + Date and time (Linux) : Tue Jun 2 11:50:09 2015 + Host name : copper + + Title lines from ".mol" input file: + divinylbenzene + Generated by Open Babel + + Print level on unit LUPRI = 2 is 0 + Print level on unit LUW4 = 2 is 5 + +@ Restricted, closed shell Hartree-Fock calculation. + + Initial molecular orbitals are obtained according to + ".MOSTART EHT " input option + + Wave function specification + ============================ +@ Wave function type >>> HF <<< +@ Number of closed shell electrons 70 +@ Number of electrons in active shells 0 +@ Total charge of the molecule 0 + +@ Spin multiplicity and 2 M_S 1 0 +@ Total number of symmetries 4 (point group: C2h) +@ Reference state symmetry 1 (irrep name : Ag ) + + Orbital specifications + ====================== +@ Abelian symmetry species All | 1 2 3 4 +@ | Ag Au Bu Bg + --- | --- --- --- --- +@ Total number of orbitals 60 | 25 5 25 5 +@ Number of basis functions 60 | 25 5 25 5 + + ** Automatic occupation of RHF orbitals ** + + -- Initial occupation of symmetries is determined from extended Huckel guess. + -- Initial occupation of symmetries is : +@ Occupied SCF orbitals 35 | 15 2 15 3 + + Maximum number of Fock iterations 0 + Maximum number of DIIS iterations 60 + Maximum number of QC-SCF iterations 60 + Threshold for SCF convergence 1.00D-05 + + + *********************************************** + ***** DIIS acceleration of SCF iterations ***** + *********************************************** + + C1-DIIS algorithm; max error vectors = 8 + + Automatic occupation of symmetries with 70 electrons. + + Iter Total energy Error norm Delta(E) SCF occupation + ----------------------------------------------------------------------------- + (Precalculated two-electron integrals are transformed to P-supermatrix elements. + Threshold for discarding integrals : 1.00D-12 ) + >>> Time used in FORMSUP is 0.22 seconds +@ 1 -379.400405099 3.72D+00 -3.79D+02 15 2 15 3 + Virial theorem: -V/T = 2.003057 +@ MULPOP C _1 0.15; C _2 0.15; C _1 0.12; C _2 0.12; C _1 0.11; C _2 0.11; H _1 -0.15; H _2 -0.15; H _1 -0.14; H _2 -0.14; +@ C _1 0.23; C _2 0.23; H _1 -0.15; H _2 -0.15; C _1 0.08; C _2 0.08; H _1 -0.12; H _2 -0.12; H _1 -0.13; H _2 -0.13; + ----------------------------------------------------------------------------- +@ 2 -379.761593010 3.32D-01 -3.61D-01 15 2 15 3 + Virial theorem: -V/T = 2.008683 +@ MULPOP C _1 -0.04; C _2 -0.04; C _1 -0.05; C _2 -0.05; C _1 -0.05; C _2 -0.05; H _1 0.06; H _2 0.06; H _1 0.07; H _2 0.07; +@ C _1 -0.12; C _2 -0.12; H _1 0.07; H _2 0.07; C _1 -0.03; C _2 -0.03; H _1 0.05; H _2 0.05; H _1 0.05; H _2 0.05; + ----------------------------------------------------------------------------- +@ 3 -379.767342421 1.40D-01 -5.75D-03 15 2 15 3 + Virial theorem: -V/T = 2.009162 +@ MULPOP C _1 0.03; C _2 0.03; C _1 -0.07; C _2 -0.07; C _1 -0.07; C _2 -0.07; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06; +@ C _1 -0.01; C _2 -0.01; H _1 0.05; H _2 0.05; C _1 -0.18; C _2 -0.18; H _1 0.06; H _2 0.06; H _1 0.07; H _2 0.07; + ----------------------------------------------------------------------------- +@ 4 -379.768889960 2.30D-02 -1.55D-03 15 2 15 3 + Virial theorem: -V/T = 2.009160 +@ MULPOP C _1 0.00; C _2 0.00; C _1 -0.06; C _2 -0.06; C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06; +@ C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; C _1 -0.12; C _2 -0.12; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06; + ----------------------------------------------------------------------------- +@ 5 -379.768957437 4.80D-03 -6.75D-05 15 2 15 3 + Virial theorem: -V/T = 2.009140 +@ MULPOP C _1 0.00; C _2 0.00; C _1 -0.06; C _2 -0.06; C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06; +@ C _1 -0.06; C _2 -0.06; H _1 0.06; H _2 0.06; C _1 -0.12; C _2 -0.12; H _1 0.06; H _2 0.06; H _1 0.06; H _2 0.06; + ----------------------------------------------------------------------------- diff --git a/GAMESS-UK/GAMESS-UK8.0/stopiter_gamessuk_dft.out b/GAMESS-UK/GAMESS-UK8.0/stopiter_gamessuk_dft.out new file mode 100644 index 0000000..7d2533c --- /dev/null +++ b/GAMESS-UK/GAMESS-UK8.0/stopiter_gamessuk_dft.out @@ -0,0 +1,1083 @@ + + ********************************** + **** GAMESS-UK Input Data Set **** + ********************************** + + >>>>> TITLE + >>>>> Divinylbenzene singlepoint + >>>>> GEOMETRY BOHR + >>>>> 0.1166458 -2.7143888 0.0000000 6.00 c + >>>>> -0.1166458 2.7143888 0.0000000 6.00 c + >>>>> -2.2392860 -1.4172706 0.0000000 6.00 c + >>>>> 2.2392860 1.4172706 0.0000000 6.00 c + >>>>> -2.3567551 1.2310707 0.0000000 6.00 c + >>>>> 2.3567551 -1.2310707 0.0000000 6.00 c + >>>>> -4.0009447 -2.5162963 0.0000000 1.00 h + >>>>> 4.0009447 2.5162963 0.0000000 1.00 h + >>>>> -4.2068094 2.1695281 0.0000000 1.00 h + >>>>> 4.2068094 -2.1695281 0.0000000 1.00 h + >>>>> -0.1454108 5.5477077 0.0000000 6.00 c + >>>>> 0.1454108 -5.5477077 0.0000000 6.00 c + >>>>> 1.7354085 6.4378523 0.0000000 1.00 h + >>>>> -1.7354085 -6.4378523 0.0000000 1.00 h + >>>>> -2.2010031 7.0417896 0.0000000 6.00 c + >>>>> 2.2010031 -7.0417896 0.0000000 6.00 c + >>>>> -4.1327529 6.2955339 0.0000000 1.00 h + >>>>> 4.1327529 -6.2955339 0.0000000 1.00 h + >>>>> -2.0287924 9.1061355 0.0000000 1.00 h + >>>>> 2.0287924 -9.1061355 0.0000000 1.00 h + >>>>> END + >>>>> IPRINT S + >>>>> FORMAT HIGH + >>>>> BASIS STO3G + >>>>> RUNTYPE SCF + >>>>> SCFTYPE RHF + >>>>> DFT B3LYP + >>>>> ENTER + + + **************************************************************** + * * + * === G A M E S S - U K === * + * * + * Generalised Atomic and Molecular Electronic Structure System * + * * + * === Opteron version 8.0 === * + * * + **************************************************************** + + Hostname : anula + GAMESS-UK Executable: /opt/gamess-uk/GAMESS-UK-demo/bin/gamess + Revision 6248 + Compiled on 28-01-2012 17:52 by sismfg + job name n/a + date Oct 7 2014 + time 16:07:20 + acct 1001 + + job time specified 60000 minutes + + main store requested 4000000 real*8 words = 32 mbytes + + + + ****************************************************************************************** + * * + * divinylbenzene singlepoint * + * * + ****************************************************************************************** + + + + coordinates (a.u.) - prior to orientation + ------------------------------------------------------------------------ + atom x y z + + 1 c 0.116646 -2.714389 0.000000 optimise + 2 c -0.116646 2.714389 0.000000 optimise + 3 c -2.239286 -1.417271 0.000000 optimise + 4 c 2.239286 1.417271 0.000000 optimise + 5 c -2.356755 1.231071 0.000000 optimise + 6 c 2.356755 -1.231071 0.000000 optimise + 7 h -4.000945 -2.516296 0.000000 optimise + 8 h 4.000945 2.516296 0.000000 optimise + 9 h -4.206809 2.169528 0.000000 optimise + 10 h 4.206809 -2.169528 0.000000 optimise + 11 c -0.145411 5.547708 0.000000 optimise + 12 c 0.145411 -5.547708 0.000000 optimise + 13 h 1.735408 6.437852 0.000000 optimise + 14 h -1.735408 -6.437852 0.000000 optimise + 15 c -2.201003 7.041790 0.000000 optimise + 16 c 2.201003 -7.041790 0.000000 optimise + 17 h -4.132753 6.295534 0.000000 optimise + 18 h 4.132753 -6.295534 0.000000 optimise + 19 h -2.028792 9.106135 0.000000 optimise + 20 h 2.028792 -9.106135 0.000000 optimise + + ------------------------------------------------------------------------ + + --------------------- + this is a startup job + --------------------- + dump file on ed3 starting at block 1 + scratch file on ed7 starting at block 1 + + -------------------------------------------------------------------------------------------------------- + + ****************** + molecular symmetry + ****************** + + molecular point group cnh + order of principal axis 2 + + symmetry points : + + point 1 : 0.0000000 0.0000000 0.0000000 + point 2 : 0.0000000 0.0000000 1.0000000 + point 3 : 0.0000000 1.0000000 0.0000000 + + directional parameter - parallel + + + -------------------------------------------------------------------------------------------------------- + + ****************** + molecular geometry + ****************** + + **************************************** + * basis selected is sto sto3g * + **************************************** + + ******************************************************************************* + * * + * atom atomic coordinates number of * + * charge x y z shells * + * * + ******************************************************************************* + * * + * * + * c 6.0 -0.5138755 -2.6678540 0.0000000 2 * + * 1s 2sp * + * * + * * + * c 6.0 0.5138755 2.6678540 0.0000000 2 * + * 1s 2sp * + * * + * * + * c 6.0 -2.5062219 -0.8613418 0.0000000 2 * + * 1s 2sp * + * * + * * + * c 6.0 2.5062219 0.8613418 0.0000000 2 * + * 1s 2sp * + * * + * * + * c 6.0 -2.0084126 1.7424433 0.0000000 2 * + * 1s 2sp * + * * + * * + * c 6.0 2.0084126 -1.7424433 0.0000000 2 * + * 1s 2sp * + * * + * * + * h 1.0 -4.4741943 -1.5234470 0.0000000 1 * + * 1s * + * * + * * + * h 1.0 4.4741943 1.5234470 0.0000000 1 * + * 1s * + * * + * * + * h 1.0 -3.5914740 3.0830848 0.0000000 1 * + * 1s * + * * + * * + * h 1.0 3.5914740 -3.0830848 0.0000000 1 * + * 1s * + * * + * * + * c 6.0 1.1407401 5.4311064 0.0000000 2 * + * 1s 2sp * + * * + * * + * c 6.0 -1.1407401 -5.4311064 0.0000000 2 * + * 1s 2sp * + * * + * * + * h 1.0 3.1763691 5.8624452 0.0000000 1 * + * 1s * + * * + * * + * h 1.0 -3.1763691 -5.8624452 0.0000000 1 * + * 1s * + * * + * * + * c 6.0 -0.5138755 7.3598334 0.0000000 2 * + * 1s 2sp * + * * + * * + * c 6.0 0.5138755 -7.3598334 0.0000000 2 * + * 1s 2sp * + * * + * * + * h 1.0 -2.5657997 7.0802589 0.0000000 1 * + * 1s * + * * + * * + * h 1.0 2.5657997 -7.0802589 0.0000000 1 * + * 1s * + * * + * * + * h 1.0 0.1307943 9.3284830 0.0000000 1 * + * 1s * + * * + * * + * h 1.0 -0.1307943 -9.3284830 0.0000000 1 * + * 1s * + * * + ******************************************************************************* + + + ******************* + molecular basis set + ******************* + + + ============================== + contracted primitive functions + ============================== + + atom shell type prim exponents contraction coefficients + ================================================================================================================= + + c + + + 3 1s 1 71.616837 2.707814 ( 0.154329 ) + 3 1s 2 13.045096 2.618880 ( 0.535328 ) + 3 1s 3 3.530512 0.816191 ( 0.444635 ) + + + 4 2sp 4 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) + 4 2sp 5 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) + 4 2sp 6 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) + + c + + + 7 1s 7 71.616837 2.707814 ( 0.154329 ) + 7 1s 8 13.045096 2.618880 ( 0.535328 ) + 7 1s 9 3.530512 0.816191 ( 0.444635 ) + + + 8 2sp 10 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) + 8 2sp 11 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) + 8 2sp 12 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) + + c + + + 11 1s 13 71.616837 2.707814 ( 0.154329 ) + 11 1s 14 13.045096 2.618880 ( 0.535328 ) + 11 1s 15 3.530512 0.816191 ( 0.444635 ) + + + 12 2sp 16 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) + 12 2sp 17 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) + 12 2sp 18 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) + + h + + + 14 1s 19 3.425251 0.276934 ( 0.154329 ) + 14 1s 20 0.623914 0.267839 ( 0.535328 ) + 14 1s 21 0.168855 0.083474 ( 0.444635 ) + + h + + + 16 1s 22 3.425251 0.276934 ( 0.154329 ) + 16 1s 23 0.623914 0.267839 ( 0.535328 ) + 16 1s 24 0.168855 0.083474 ( 0.444635 ) + + c + + + 19 1s 25 71.616837 2.707814 ( 0.154329 ) + 19 1s 26 13.045096 2.618880 ( 0.535328 ) + 19 1s 27 3.530512 0.816191 ( 0.444635 ) + + + 20 2sp 28 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) + 20 2sp 29 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) + 20 2sp 30 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) + + h + + + 22 1s 31 3.425251 0.276934 ( 0.154329 ) + 22 1s 32 0.623914 0.267839 ( 0.535328 ) + 22 1s 33 0.168855 0.083474 ( 0.444635 ) + + c + + + 25 1s 34 71.616837 2.707814 ( 0.154329 ) + 25 1s 35 13.045096 2.618880 ( 0.535328 ) + 25 1s 36 3.530512 0.816191 ( 0.444635 ) + + + 26 2sp 37 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) + 26 2sp 38 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) + 26 2sp 39 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) + + h + + + 28 1s 40 3.425251 0.276934 ( 0.154329 ) + 28 1s 41 0.623914 0.267839 ( 0.535328 ) + 28 1s 42 0.168855 0.083474 ( 0.444635 ) + + h + + + 30 1s 43 3.425251 0.276934 ( 0.154329 ) + 30 1s 44 0.623914 0.267839 ( 0.535328 ) + 30 1s 45 0.168855 0.083474 ( 0.444635 ) + ================================================================================================================= + + total number of shells 30 + total number of basis functions 60 + number of electrons 70 + charge of molecule 0 + state multiplicity 1 + number of occupied orbitals (alpha) 35 + number of occupied orbitals (beta ) 35 + total number of atoms 20 + + Supermatrix option switched off for DFT + + **************************************************** + * JOB OPTIONS in EFFECT * + **************************************************** + * RUN TYPE scf * + * SCF TYPE rhf * + * Molecular orbital starting point atoms * + * Route a-vectors to section 1 * + **************************************************** + + ****************************************************** + * SCF CONVERGENCE CONTROLS in EFFECT * + ****************************************************** + * Wavefunction convergence 1.0e-5 * + * Symmetrize Kohn-Sham matrix * + * Level shifting * + * Level shifter = 1.000 to cycle999 then 0.000 * + * Commence diis treatment at threshold of 0.10000 * + * Finish diis when residuum less than 0.100000E-09 * + ****************************************************** + + + 2-electron ao integral files + ---------------------------- + + ddnames ed2 + starting blocks 1 + terminal blocks 0 + + **************************************************** + * 2-electron integral options * + **************************************************** + * prefactor tolerance for integrals 1.0e-20 * + * integral cutoff 1.0e- 9 * + * starting shells 1 1 1 1 * + * generate integrals in non-supermatrix form * + * apply schwarz inequality screening * + **************************************************** + + + -------------------------------------------------------------------------------------------------------- + + + =============================== + bond lengths in bohr (angstrom) + =============================== + + + 1--3 2.6894108 1--6 2.6866936 1-12 2.8334649 2--4 2.6894108 2--5 2.6866936 2-11 2.8334649 3--5 2.6509452 + (1.4231750) (1.4217371) (1.4994052) (1.4231750) (1.4217371) (1.4994052) (1.4028199) + + + 3--7 2.0763667 4--6 2.6509452 4--8 2.0763667 5--9 2.0744646 6-10 2.0744646 11-13 2.0808264 11-15 2.5412085 + (1.0987660) (1.4028199) (1.0987660) (1.0977594) (1.0977594) (1.1011260) (1.3447497) + + + 12-14 2.0808264 12-16 2.5412085 15-17 2.0708826 15-19 2.0715165 16-18 2.0708826 16-20 2.0715165 + (1.1011260) (1.3447497) (1.0958640) (1.0961994) (1.0958640) (1.0961994) + + + =========== + bond angles + =========== + + + 1--3--5 121.375832 1--3--7 119.205573 1--6--4 120.971332 1--6-10 119.592107 1-12-14 114.745350 1-12-16 126.592736 + + 2--4--6 121.375832 2--4--8 119.205573 2--5--3 120.971332 2--5--9 119.592107 2-11-13 114.745350 2-11-15 126.592736 + + 3--1--6 117.652836 3--1-12 119.417771 3--5--9 119.436561 4--2--5 117.652836 4--2-11 119.417771 4--6-10 119.436561 + + 5--2-11 122.929393 5--3--7 119.418595 6--1-12 122.929393 6--4--8 119.418595 11-15-17 122.866852 11-15-19 121.242411 + + 12-16-18 122.866852 12-16-20 121.242411 13-11-15 118.661914 14-12-16 118.661914 17-15-19 115.890737 18-16-20 115.890737 + + + =============== + dihedral angles + =============== + + 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 + + 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 + + 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 + + 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 + + 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 + + 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 + + 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 + + 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 + + CCP1 DFT Job Options + ============================== + + Coulomb + ------- + Four centre integrals used + Four centre integrals used for derivatives + + Exchange/Correlation + -------------------- + B3LYP exchange-correlation functional selected + (P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J.Phys.Chem. 98 (19 + 94) 11623-11627) + Using 20.00% Hartree-Fock exchange + + Quadrature Grid + --------------- + H + Atom numbers: + 7 8 9 10 13 14 17 18 19 20 + Radial grid : Logarithmic scale= 1.0000 alpha= 3.3051 npts= 25 m= 3.0000 psitol=0.1E-06 + 3.3*Bragg-Slater radius scale factors + Angular grid: Lebedev using MHL pruning + No ang. grid points for interval (boundaries are fractions of atom radius): + 6 0.028 14 0.043 26 0.059 38 0.071 50 0.082 74 0.099 86 0.107 110 0.121 146 0.139 170 0.150 + 194 0.161 230 0.175 266 0.188 302 + Atom size for radius dependent angular grid pruning = 1.001554774 Bohr + Atom size for weighting scheme atomic size adjustments= 1.001554774 Bohr + C + Atom numbers: + 1 2 3 4 5 6 11 12 15 16 + Radial grid : Logarithmic scale= 1.0000 alpha= 4.3653 npts= 35 m= 3.0000 psitol=0.1E-06 + 3.3*Bragg-Slater radius scale factors + Angular grid: Lebedev using MHL pruning + No ang. grid points for interval (boundaries are fractions of atom radius): + 6 0.037 14 0.057 26 0.078 38 0.094 50 0.108 74 0.131 86 0.141 110 0.160 146 0.184 170 0.198 + 194 0.212 230 0.231 266 0.248 302 + Atom size for radius dependent angular grid pruning = 1.322808192 Bohr + Atom size for weighting scheme atomic size adjustments= 1.322808192 Bohr + Tolerance on density matrix elements = 1.000000000000000E-010 + Tolerance on maximum density in a batch = 1.000000000000000E-010 + Tolerance on weight of a grid point = 9.999999999999999E-021 + Murray/Handy/Laming 8 Stratmann/Scuseria/Frisch weights + Evaluation of gradients without the gradients of the quadrature + + ======================================================================================================== + list of 1-electron integrals in section 492 + ------------------------------------------- + + potnuc,dx,dy,dz = 445.59072821 0.00000000 0.00000000 0.00000000 + + ******************************************************************************************************** + + s-matrix over gaussian 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0.0000000 + 7 0.0242370 0.0000227 0.0047932 0.0000003 + 8 -0.0207680 0.0000107 -0.0004656 0.0000000 + 9 0.0297553 -0.0000509 0.0080958 -0.0000008 + 10 0.0000000 0.0000000 0.0000000 0.0000000 + 11 0.0000028 0.0000023 0.0000000 0.0000003 + 12 0.0007561 0.0006638 0.0000075 0.0001882 + 13 -0.0000108 0.0008035 0.0000045 0.0001046 + 14 0.0014368 -0.0009852 0.0000174 -0.0003729 + 15 0.0000000 0.0000000 0.0000000 0.0000000 + 16 0.0000023 0.0000028 0.0000003 0.0000000 + 17 0.0006638 0.0007561 0.0001882 0.0000075 + 18 -0.0008035 0.0000108 -0.0001046 -0.0000045 + 19 0.0009852 -0.0014368 0.0003729 -0.0000174 + 20 0.0000000 0.0000000 0.0000000 0.0000000 + 21 0.0007386 0.0000000 0.0000033 0.0000000 + 22 0.0246343 0.0000237 0.0008299 0.0000017 + 23 -0.0038249 0.0000250 0.0004257 0.0000007 + 24 0.0366290 -0.0000482 0.0015094 -0.0000043 + 25 0.0000000 0.0000000 0.0000000 0.0000000 + 26 0.0000000 0.0007386 0.0000000 0.0000033 + 27 0.0000237 0.0246343 0.0000017 0.0008299 + 28 -0.0000250 0.0038249 -0.0000007 -0.0004257 + 29 0.0000482 -0.0366290 0.0000043 -0.0015094 + 30 0.0000000 0.0000000 0.0000000 0.0000000 + 31 0.0002925 0.0002302 0.0000016 0.0002436 + 32 0.0002302 0.0002925 0.0002436 0.0000016 + 33 0.0875071 0.0000013 0.0026008 0.0000002 + 34 0.0000013 0.0875071 0.0000002 0.0026008 + 35 0.0055465 0.0000000 0.0057787 0.0000000 + 36 0.0988934 0.0000001 0.1018594 0.0000000 + 37 -0.1163175 0.0000000 -0.0327671 0.0000000 + 38 0.0517532 -0.0000002 0.1264482 0.0000000 + 39 0.0000000 0.0000000 0.0000000 0.0000000 + 40 0.0000000 0.0055465 0.0000000 0.0057787 + 41 0.0000001 0.0988934 0.0000000 0.1018594 + 42 0.0000000 0.1163175 0.0000000 0.0327671 + 43 0.0000002 -0.0517532 0.0000000 -0.1264482 + 44 0.0000000 0.0000000 0.0000000 0.0000000 + 45 0.0145560 0.0000001 0.0552049 0.0000000 + 46 0.0000001 0.0145560 0.0000000 0.0552049 + 47 0.0614287 0.0000000 0.0613806 0.0000000 + 48 0.4873854 0.0000000 0.4871930 0.0000000 + 49 -0.4609948 0.0000000 0.1447541 0.0000000 + 50 -0.0628105 0.0000000 0.4420403 0.0000000 + 51 0.0000000 0.0000000 0.0000000 0.0000000 + 52 0.0000000 0.0614287 0.0000000 0.0613806 + 53 0.0000000 0.4873854 0.0000000 0.4871930 + 54 0.0000000 0.4609948 0.0000000 -0.1447541 + 55 0.0000000 0.0628105 0.0000000 -0.4420403 + 56 0.0000000 0.0000000 0.0000000 0.0000000 + 57 1.0000000 0.0000000 0.1498691 0.0000000 + 58 0.0000000 1.0000000 0.0000000 0.1498691 + 59 0.1498691 0.0000000 1.0000000 0.0000000 + 60 0.0000000 0.1498691 0.0000000 1.0000000 + + ***************** + vector generation + ***************** + + + point group used for symmetry adaption: C2h + + ============================== + irrep no. of symmetry adapted + basis functions + ============================== + 1 25 + 2 5 + 3 25 + 4 5 + ============================== + + + initial guess orbitals generated by superposition of atomic densities + + ***** total atomic energy -376.44825159 *** + + -------------------------------------------------------------------------------------------------------- + + + + ******************** + 2-electron integrals + ******************** + + + integrals are not in a supermatrix form : p-k option is off + number of integrals per block = 340 + + commence 2-electron integral evaluation at 0.00 seconds 0:00:00 wall + + end of 2-electron integral evaluation at 0.05 seconds 0:00:00 wall + + -------------------------------------------------------------------------------------------------------- + + ******************************** + closed-shell rhf scf calculation + ******************************** + + ----- nuclear energy ----- = 445.590728211205 + + use symmetry adapted jacobi diagonalisation + + convergence data + ================ + + + minimise dump and scratchfile i/o + + maximum number of iterations = 50 + method of convergence = 5 + convergence criterion =1.0e- 5 + punch out option = 0 + + ======================================================================================================= + cycle total electronic e conv. tester virtual damping diis + energy energy shift + ======================================================================================================= + 1 1 -382.25428200811 -827.8450102 -827.85 0.45763E-01 1.000 1.000 0.000000000 + 2 2 -382.29494239981 -827.8856706 -0.40660E-01 0.19763E-01 1.000 1.000 0.000000000 + 3 3 -382.30409413830 -827.8948223 -0.91517E-02 0.10468E-01 1.000 0.000 0.000000000 + 4 0 -382.30698911505 -827.8977173 -0.28950E-02 0.57271E-02 0.000 0.000 0.000046334 + 5 1 -382.30815059830 -827.8988788 -0.11615E-02 0.87703E-03 0.000 0.000 0.000004399 + 6 2 -382.30817290089 -827.8989011 -0.22303E-04 0.63198E-03 0.000 0.000 0.000000354 + 7 3 -382.30817724178 -827.8989055 -0.43409E-05 0.18543E-03 0.000 0.000 0.000000042 diff --git a/GAMESS-UK/GAMESS-UK8.0/stopiter_gamessuk_hf.out b/GAMESS-UK/GAMESS-UK8.0/stopiter_gamessuk_hf.out new file mode 100644 index 0000000..f9e134a --- /dev/null +++ b/GAMESS-UK/GAMESS-UK8.0/stopiter_gamessuk_hf.out @@ -0,0 +1,1034 @@ + + ********************************** + **** GAMESS-UK Input Data Set **** + ********************************** + + >>>>> TITLE + >>>>> Divinylbenzene singlepoint + >>>>> GEOMETRY BOHR + >>>>> 0.1166458 -2.7143888 0.0000000 6.00 c + >>>>> -0.1166458 2.7143888 0.0000000 6.00 c + >>>>> -2.2392860 -1.4172706 0.0000000 6.00 c + >>>>> 2.2392860 1.4172706 0.0000000 6.00 c + >>>>> -2.3567551 1.2310707 0.0000000 6.00 c + >>>>> 2.3567551 -1.2310707 0.0000000 6.00 c + >>>>> -4.0009447 -2.5162963 0.0000000 1.00 h + >>>>> 4.0009447 2.5162963 0.0000000 1.00 h + >>>>> -4.2068094 2.1695281 0.0000000 1.00 h + >>>>> 4.2068094 -2.1695281 0.0000000 1.00 h + >>>>> -0.1454108 5.5477077 0.0000000 6.00 c + >>>>> 0.1454108 -5.5477077 0.0000000 6.00 c + >>>>> 1.7354085 6.4378523 0.0000000 1.00 h + >>>>> -1.7354085 -6.4378523 0.0000000 1.00 h + >>>>> -2.2010031 7.0417896 0.0000000 6.00 c + >>>>> 2.2010031 -7.0417896 0.0000000 6.00 c + >>>>> -4.1327529 6.2955339 0.0000000 1.00 h + >>>>> 4.1327529 -6.2955339 0.0000000 1.00 h + >>>>> -2.0287924 9.1061355 0.0000000 1.00 h + >>>>> 2.0287924 -9.1061355 0.0000000 1.00 h + >>>>> END + >>>>> IPRINT S + >>>>> FORMAT HIGH + >>>>> BASIS STO3G + >>>>> RUNTYPE SCF + >>>>> SCFTYPE RHF + >>>>> ENTER + + + **************************************************************** + * * + * === G A M E S S - U K === * + * * + * Generalised Atomic and Molecular Electronic Structure System * + * * + * === Opteron version 8.0 === * + * * + **************************************************************** + + Hostname : anula + GAMESS-UK Executable: /opt/gamess-uk/GAMESS-UK-demo/bin/gamess + Revision 6248 + Compiled on 28-01-2012 17:52 by sismfg + job name n/a + date Oct 8 2014 + time 20:54:12 + acct 1001 + + job time specified 60000 minutes + + main store requested 4000000 real*8 words = 32 mbytes + + + + ****************************************************************************************** + * * + * divinylbenzene singlepoint * + * * + ****************************************************************************************** + + + + coordinates (a.u.) - prior to orientation + ------------------------------------------------------------------------ + atom x y z + + 1 c 0.116646 -2.714389 0.000000 optimise + 2 c -0.116646 2.714389 0.000000 optimise + 3 c -2.239286 -1.417271 0.000000 optimise + 4 c 2.239286 1.417271 0.000000 optimise + 5 c -2.356755 1.231071 0.000000 optimise + 6 c 2.356755 -1.231071 0.000000 optimise + 7 h -4.000945 -2.516296 0.000000 optimise + 8 h 4.000945 2.516296 0.000000 optimise + 9 h -4.206809 2.169528 0.000000 optimise + 10 h 4.206809 -2.169528 0.000000 optimise + 11 c -0.145411 5.547708 0.000000 optimise + 12 c 0.145411 -5.547708 0.000000 optimise + 13 h 1.735408 6.437852 0.000000 optimise + 14 h -1.735408 -6.437852 0.000000 optimise + 15 c -2.201003 7.041790 0.000000 optimise + 16 c 2.201003 -7.041790 0.000000 optimise + 17 h -4.132753 6.295534 0.000000 optimise + 18 h 4.132753 -6.295534 0.000000 optimise + 19 h -2.028792 9.106135 0.000000 optimise + 20 h 2.028792 -9.106135 0.000000 optimise + + ------------------------------------------------------------------------ + + --------------------- + this is a startup job + --------------------- + dump file on ed3 starting at block 1 + scratch file on ed7 starting at block 1 + + -------------------------------------------------------------------------------------------------------- + + ****************** + molecular symmetry + ****************** + + molecular point group cnh + order of principal axis 2 + + symmetry points : + + point 1 : 0.0000000 0.0000000 0.0000000 + point 2 : 0.0000000 0.0000000 1.0000000 + point 3 : 0.0000000 1.0000000 0.0000000 + + directional parameter - parallel + + + -------------------------------------------------------------------------------------------------------- + + ****************** + molecular geometry + ****************** + + **************************************** + * basis selected is sto sto3g * + **************************************** + + ******************************************************************************* + * * + * atom atomic coordinates number of * + * charge x y z shells * + * * + ******************************************************************************* + * * + * * + * c 6.0 -0.5138755 -2.6678540 0.0000000 2 * + * 1s 2sp * + * * + * * + * c 6.0 0.5138755 2.6678540 0.0000000 2 * + * 1s 2sp * + * * + * * + * c 6.0 -2.5062219 -0.8613418 0.0000000 2 * + * 1s 2sp * + * * + * * + * c 6.0 2.5062219 0.8613418 0.0000000 2 * + * 1s 2sp * + * * + * * + * c 6.0 -2.0084126 1.7424433 0.0000000 2 * + * 1s 2sp * + * * + * * + * c 6.0 2.0084126 -1.7424433 0.0000000 2 * + * 1s 2sp * + * * + * * + * h 1.0 -4.4741943 -1.5234470 0.0000000 1 * + * 1s * + * * + * * + * h 1.0 4.4741943 1.5234470 0.0000000 1 * + * 1s * + * * + * * + * h 1.0 -3.5914740 3.0830848 0.0000000 1 * + * 1s * + * * + * * + * h 1.0 3.5914740 -3.0830848 0.0000000 1 * + * 1s * + * * + * * + * c 6.0 1.1407401 5.4311064 0.0000000 2 * + * 1s 2sp * + * * + * * + * c 6.0 -1.1407401 -5.4311064 0.0000000 2 * + * 1s 2sp * + * * + * * + * h 1.0 3.1763691 5.8624452 0.0000000 1 * + * 1s * + * * + * * + * h 1.0 -3.1763691 -5.8624452 0.0000000 1 * + * 1s * + * * + * * + * c 6.0 -0.5138755 7.3598334 0.0000000 2 * + * 1s 2sp * + * * + * * + * c 6.0 0.5138755 -7.3598334 0.0000000 2 * + * 1s 2sp * + * * + * * + * h 1.0 -2.5657997 7.0802589 0.0000000 1 * + * 1s * + * * + * * + * h 1.0 2.5657997 -7.0802589 0.0000000 1 * + * 1s * + * * + * * + * h 1.0 0.1307943 9.3284830 0.0000000 1 * + * 1s * + * * + * * + * h 1.0 -0.1307943 -9.3284830 0.0000000 1 * + * 1s * + * * + ******************************************************************************* + + + ******************* + molecular basis set + ******************* + + + ============================== + contracted primitive functions + ============================== + + atom shell type prim exponents contraction coefficients + ================================================================================================================= + + c + + + 3 1s 1 71.616837 2.707814 ( 0.154329 ) + 3 1s 2 13.045096 2.618880 ( 0.535328 ) + 3 1s 3 3.530512 0.816191 ( 0.444635 ) + + + 4 2sp 4 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) + 4 2sp 5 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) + 4 2sp 6 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) + + c + + + 7 1s 7 71.616837 2.707814 ( 0.154329 ) + 7 1s 8 13.045096 2.618880 ( 0.535328 ) + 7 1s 9 3.530512 0.816191 ( 0.444635 ) + + + 8 2sp 10 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) + 8 2sp 11 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) + 8 2sp 12 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) + + c + + + 11 1s 13 71.616837 2.707814 ( 0.154329 ) + 11 1s 14 13.045096 2.618880 ( 0.535328 ) + 11 1s 15 3.530512 0.816191 ( 0.444635 ) + + + 12 2sp 16 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) + 12 2sp 17 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) + 12 2sp 18 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) + + h + + + 14 1s 19 3.425251 0.276934 ( 0.154329 ) + 14 1s 20 0.623914 0.267839 ( 0.535328 ) + 14 1s 21 0.168855 0.083474 ( 0.444635 ) + + h + + + 16 1s 22 3.425251 0.276934 ( 0.154329 ) + 16 1s 23 0.623914 0.267839 ( 0.535328 ) + 16 1s 24 0.168855 0.083474 ( 0.444635 ) + + c + + + 19 1s 25 71.616837 2.707814 ( 0.154329 ) + 19 1s 26 13.045096 2.618880 ( 0.535328 ) + 19 1s 27 3.530512 0.816191 ( 0.444635 ) + + + 20 2sp 28 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) + 20 2sp 29 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) + 20 2sp 30 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) + + h + + + 22 1s 31 3.425251 0.276934 ( 0.154329 ) + 22 1s 32 0.623914 0.267839 ( 0.535328 ) + 22 1s 33 0.168855 0.083474 ( 0.444635 ) + + c + + + 25 1s 34 71.616837 2.707814 ( 0.154329 ) + 25 1s 35 13.045096 2.618880 ( 0.535328 ) + 25 1s 36 3.530512 0.816191 ( 0.444635 ) + + + 26 2sp 37 2.941249 -0.160017 ( -0.099967 ) 0.856045 ( 0.155916 ) + 26 2sp 38 0.683483 0.214036 ( 0.399513 ) 0.538304 ( 0.607684 ) + 26 2sp 39 0.222290 0.161536 ( 0.700115 ) 0.085276 ( 0.391957 ) + + h + + + 28 1s 40 3.425251 0.276934 ( 0.154329 ) + 28 1s 41 0.623914 0.267839 ( 0.535328 ) + 28 1s 42 0.168855 0.083474 ( 0.444635 ) + + h + + + 30 1s 43 3.425251 0.276934 ( 0.154329 ) + 30 1s 44 0.623914 0.267839 ( 0.535328 ) + 30 1s 45 0.168855 0.083474 ( 0.444635 ) + ================================================================================================================= + + total number of shells 30 + total number of basis functions 60 + number of electrons 70 + charge of molecule 0 + state multiplicity 1 + number of occupied orbitals (alpha) 35 + number of occupied orbitals (beta ) 35 + total number of atoms 20 + + + **************************************************** + * JOB OPTIONS in EFFECT * + **************************************************** + * RUN TYPE scf * + * SCF TYPE rhf * + * Molecular orbital starting point atoms * + * Route a-vectors to section 1 * + **************************************************** + + ****************************************************** + * SCF CONVERGENCE CONTROLS in EFFECT * + ****************************************************** + * Wavefunction convergence 1.0e-5 * + * Level shifting * + * Level shifter = 1.000 to cycle 5 then 0.300 * + * Commence diis treatment at threshold of 0.10000 * + * Finish diis when residuum less than 0.100000E-09 * + ****************************************************** + + + 2-electron ao integral files + ---------------------------- + + ddnames ed2 + starting blocks 1 + terminal blocks 0 + + **************************************************** + * 2-electron integral options * + **************************************************** + * prefactor tolerance for integrals 1.0e-20 * + * integral cutoff 1.0e- 9 * + * starting shells 1 1 1 1 * + * generate integrals in p-supermatrix form * + * apply schwarz inequality screening * + **************************************************** + + + -------------------------------------------------------------------------------------------------------- + + + =============================== + bond lengths in bohr (angstrom) + =============================== + + + 1--3 2.6894108 1--6 2.6866936 1-12 2.8334649 2--4 2.6894108 2--5 2.6866936 2-11 2.8334649 3--5 2.6509452 + (1.4231750) (1.4217371) (1.4994052) (1.4231750) (1.4217371) (1.4994052) (1.4028199) + + + 3--7 2.0763667 4--6 2.6509452 4--8 2.0763667 5--9 2.0744646 6-10 2.0744646 11-13 2.0808264 11-15 2.5412085 + (1.0987660) (1.4028199) (1.0987660) (1.0977594) (1.0977594) (1.1011260) (1.3447497) + + + 12-14 2.0808264 12-16 2.5412085 15-17 2.0708826 15-19 2.0715165 16-18 2.0708826 16-20 2.0715165 + (1.1011260) (1.3447497) (1.0958640) (1.0961994) (1.0958640) (1.0961994) + + + =========== + bond angles + =========== + + + 1--3--5 121.375832 1--3--7 119.205573 1--6--4 120.971332 1--6-10 119.592107 1-12-14 114.745350 1-12-16 126.592736 + + 2--4--6 121.375832 2--4--8 119.205573 2--5--3 120.971332 2--5--9 119.592107 2-11-13 114.745350 2-11-15 126.592736 + + 3--1--6 117.652836 3--1-12 119.417771 3--5--9 119.436561 4--2--5 117.652836 4--2-11 119.417771 4--6-10 119.436561 + + 5--2-11 122.929393 5--3--7 119.418595 6--1-12 122.929393 6--4--8 119.418595 11-15-17 122.866852 11-15-19 121.242411 + + 12-16-18 122.866852 12-16-20 121.242411 13-11-15 118.661914 14-12-16 118.661914 17-15-19 115.890737 18-16-20 115.890737 + + + =============== + dihedral angles + =============== + + 6--1--3--5 0.000000 6--1--3--7 180.000000 12--1--3--5 180.000000 12--1--3--7 0.000000 3--1--6--4 0.000000 + + 3--1--6-10 180.000000 12--1--6--4 180.000000 12--1--6-10 0.000000 3--1-12-14 0.000000 3--1-12-16 180.000000 + + 6--1-12-14 180.000000 6--1-12-16 0.000000 5--2--4--6 0.000000 5--2--4--8 180.000000 11--2--4--6 180.000000 + + 11--2--4--8 0.000000 4--2--5--3 0.000000 4--2--5--9 180.000000 11--2--5--3 180.000000 11--2--5--9 0.000000 + + 4--2-11-13 0.000000 4--2-11-15 180.000000 5--2-11-13 180.000000 5--2-11-15 0.000000 1--3--5--2 0.000000 + + 1--3--5--9 180.000000 7--3--5--2 180.000000 7--3--5--9 0.000000 2--4--6--1 0.000000 2--4--6-10 180.000000 + + 8--4--6--1 180.000000 8--4--6-10 0.000000 2-11-15-17 0.000000 2-11-15-19 180.000000 13-11-15-17 180.000000 + + 13-11-15-19 0.000000 1-12-16-18 0.000000 1-12-16-20 180.000000 14-12-16-18 180.000000 14-12-16-20 0.000000 + + ======================================================================================================== + list of 1-electron integrals in section 492 + ------------------------------------------- + + potnuc,dx,dy,dz = 445.59072821 0.00000000 0.00000000 0.00000000 + + ******************************************************************************************************** + + s-matrix over gaussian basis set + ---------------------------------- + + + + 1 2 3 4 5 6 7 8 + + + 1 1.0000000 0.2483624 0.0000000 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10 0.0000000 0.0000000 0.0000000 0.0000000 + 11 0.0000028 0.0000023 0.0000000 0.0000003 + 12 0.0007561 0.0006638 0.0000075 0.0001882 + 13 -0.0000108 0.0008035 0.0000045 0.0001046 + 14 0.0014368 -0.0009852 0.0000174 -0.0003729 + 15 0.0000000 0.0000000 0.0000000 0.0000000 + 16 0.0000023 0.0000028 0.0000003 0.0000000 + 17 0.0006638 0.0007561 0.0001882 0.0000075 + 18 -0.0008035 0.0000108 -0.0001046 -0.0000045 + 19 0.0009852 -0.0014368 0.0003729 -0.0000174 + 20 0.0000000 0.0000000 0.0000000 0.0000000 + 21 0.0007386 0.0000000 0.0000033 0.0000000 + 22 0.0246343 0.0000237 0.0008299 0.0000017 + 23 -0.0038249 0.0000250 0.0004257 0.0000007 + 24 0.0366290 -0.0000482 0.0015094 -0.0000043 + 25 0.0000000 0.0000000 0.0000000 0.0000000 + 26 0.0000000 0.0007386 0.0000000 0.0000033 + 27 0.0000237 0.0246343 0.0000017 0.0008299 + 28 -0.0000250 0.0038249 -0.0000007 -0.0004257 + 29 0.0000482 -0.0366290 0.0000043 -0.0015094 + 30 0.0000000 0.0000000 0.0000000 0.0000000 + 31 0.0002925 0.0002302 0.0000016 0.0002436 + 32 0.0002302 0.0002925 0.0002436 0.0000016 + 33 0.0875071 0.0000013 0.0026008 0.0000002 + 34 0.0000013 0.0875071 0.0000002 0.0026008 + 35 0.0055465 0.0000000 0.0057787 0.0000000 + 36 0.0988934 0.0000001 0.1018594 0.0000000 + 37 -0.1163175 0.0000000 -0.0327671 0.0000000 + 38 0.0517532 -0.0000002 0.1264482 0.0000000 + 39 0.0000000 0.0000000 0.0000000 0.0000000 + 40 0.0000000 0.0055465 0.0000000 0.0057787 + 41 0.0000001 0.0988934 0.0000000 0.1018594 + 42 0.0000000 0.1163175 0.0000000 0.0327671 + 43 0.0000002 -0.0517532 0.0000000 -0.1264482 + 44 0.0000000 0.0000000 0.0000000 0.0000000 + 45 0.0145560 0.0000001 0.0552049 0.0000000 + 46 0.0000001 0.0145560 0.0000000 0.0552049 + 47 0.0614287 0.0000000 0.0613806 0.0000000 + 48 0.4873854 0.0000000 0.4871930 0.0000000 + 49 -0.4609948 0.0000000 0.1447541 0.0000000 + 50 -0.0628105 0.0000000 0.4420403 0.0000000 + 51 0.0000000 0.0000000 0.0000000 0.0000000 + 52 0.0000000 0.0614287 0.0000000 0.0613806 + 53 0.0000000 0.4873854 0.0000000 0.4871930 + 54 0.0000000 0.4609948 0.0000000 -0.1447541 + 55 0.0000000 0.0628105 0.0000000 -0.4420403 + 56 0.0000000 0.0000000 0.0000000 0.0000000 + 57 1.0000000 0.0000000 0.1498691 0.0000000 + 58 0.0000000 1.0000000 0.0000000 0.1498691 + 59 0.1498691 0.0000000 1.0000000 0.0000000 + 60 0.0000000 0.1498691 0.0000000 1.0000000 + + ***************** + vector generation + ***************** + + + point group used for symmetry adaption: C2h + + ============================== + irrep no. of symmetry adapted + basis functions + ============================== + 1 25 + 2 5 + 3 25 + 4 5 + ============================== + + + initial guess orbitals generated by superposition of atomic densities + + ***** total atomic energy -376.44825159 *** + + -------------------------------------------------------------------------------------------------------- + + + + ******************** + 2-electron integrals + ******************** + + + integrals are in a supermatrix form + generate -p- supermatrix only + number of integrals per block = 340 + + commence 2-electron integral evaluation at 0.00 seconds 0:00:00 wall + + end of 2-electron integral evaluation at 0.07 seconds 0:00:00 wall + + -------------------------------------------------------------------------------------------------------- + + ******************************** + closed-shell rhf scf calculation + ******************************** + + ----- nuclear energy ----- = 445.590728211205 + + use symmetry adapted jacobi diagonalisation + + convergence data + ================ + + + minimise dump and scratchfile i/o + + maximum number of iterations = 50 + method of convergence = 5 + convergence criterion =1.0e- 5 + punch out option = 0 + + ======================================================================================================= + cycle total electronic e conv. tester virtual damping diis + energy energy shift + ======================================================================================================= + 1 1 -379.70213741829 -825.2928656 -825.29 0.45054E-01 1.000 1.000 0.000000000 + 2 2 -379.74722158857 -825.3379498 -0.45084E-01 0.21342E-01 1.000 1.000 0.000000000 + 3 3 -379.75991696243 -825.3506452 -0.12695E-01 0.14517E-01 1.000 0.000 0.000000000 + 4 0 -379.76552026288 -825.3562485 -0.56033E-02 0.86893E-02 0.000 0.000 0.000112461 + 5 1 -379.76850088226 -825.3592291 -0.29806E-02 0.26861E-02 0.000 0.000 0.000007737 diff --git a/GAMESS/Firefly8.0/stopiter_firefly.out b/GAMESS/Firefly8.0/stopiter_firefly.out new file mode 100644 index 0000000..9929984 --- /dev/null +++ b/GAMESS/Firefly8.0/stopiter_firefly.out @@ -0,0 +1,1779 @@ + Running on host cadenza + + ****************************************************** + * Firefly version 8.0.1, build number 8540 * + * Compiled on Wednesday, 01-01-2014, 12:52:07 * + *Code development and Intel/AMD specific optimization* + * Copyright (c) 1994, 2014 by Alex A. Granovsky, * + * Firefly Project, Moscow, Russia. * + * Some parts of this program include code due to * + * work of Jim Kress, Peter Burger, and Robert Ponec. * + ****************************************************** + * Firefly Project homepage: * + * http://classic.chem.msu.su/gran/firefly/index.html * + * e-mail: * + * gran@classic.chem.msu.su * + *This program is not a free software and is provided * + *exclusively to its registered users under the terms * + * of Firefly package license agreement * + * Unauthorized use of Firefly is strongly prohibited * + * This program may not be redistributed without * + * the specific, written permission of its developers.* + ****************************************************** + + ****************************************************** + * PARTIALLY BASED ON US GAMESS VERSION 6 JUN 1999, * + * US GAMESS VERSIONS 6 SEP 2001 AND 12 DEC 2003 * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + ****************************************************** + + + Pentium 4 / Linux Firefly version running under Linux. + Running on AMD CPU : CPU Generation 15, Family 15, Model 107, Stepping 2 + CPU Brand String : AMD Athlon(tm) X2 Dual Core Processor BE-2350 + CPU Features : CMOV, MMX, SSE, SSE2, SSE3, AMD64 + Data cache size : L1 64 KB, L2 512 KB, L3 0 KB + max # of cores/package : 2 + Operating System successfully passed SSE support test. + + Warning: this Firefly version was not optimized for this CPU type! + The overall performance degradation is expected. + For better performance, use Pentium II/Athlon optimized Firefly version. + + + PARALLEL VERSION (OpenMPI) RUNNING IN SERIAL MODE USING SINGLE PROCESS + + EXECUTION OF FIREFLY BEGUN 20:32:26 9-MAY-2014 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY NPRINT=3 $END + INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END + INPUT CARD> $GUESS GUESS=HUCKEL $END + INPUT CARD> $DFT DFTTYP=B3LYP $END + INPUT CARD> $DATA + INPUT CARD>divinylbenzene + INPUT CARD>cnh 2 + INPUT CARD> + INPUT CARD> C 6.0 -1.3939882447 0.2213755683 0.0000000000 + INPUT CARD> C 6.0 -0.4919705715 1.2868407086 0.0000000000 + INPUT CARD> C 6.0 0.8733456137 1.0731470812 0.0000000000 + INPUT CARD> H 1.0 -0.8715846529 2.3007508400 0.0000000000 + INPUT CARD> H 1.0 1.5389282156 1.9253173698 0.0000000000 + INPUT CARD> C 6.0 2.8621079750 -0.5097799325 0.0000000000 + INPUT CARD> H 1.0 3.1070578958 -1.5662206184 0.0000000000 + INPUT CARD> C 6.0 3.8375160019 0.3700444858 0.0000000000 + INPUT CARD> H 1.0 3.6688910549 1.4371664215 0.0000000000 + INPUT CARD> H 1.0 4.8733853301 0.0604752833 0.0000000000 + INPUT CARD> $END + 20000000 WORDS OF MEMORY AVAILABLE + + This job is executing on 1 unique host(s) + Minimum number of processes per host is: 1 + Maximum number of processes per host is: 1 + + Warning: running without fastdiag runtime extension! + + Creating thread pool to serve up to 128 threads. + + BASIS OPTIONS + ------------- + GBASIS=STO IGAUSS= 3 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F + + + RUN TITLE + --------- + divinylbenzene + + THE POINT GROUP OF THE MOLECULE IS CNH + THE ORDER OF THE PRINCIPAL AXIS IS 2 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 2.6342558126 -0.4183391645 0.0000000000 + C 6.0 -2.6342558126 0.4183391645 0.0000000000 + C 6.0 0.9296895742 -2.4317763291 0.0000000000 + C 6.0 -0.9296895742 2.4317763291 0.0000000000 + C 6.0 -1.6503839025 -2.0279539280 0.0000000000 + C 6.0 1.6503839025 2.0279539280 0.0000000000 + H 1.0 1.6470561691 -4.3477886536 0.0000000000 + H 1.0 -1.6470561691 4.3477886536 0.0000000000 + H 1.0 -2.9081526423 -3.6383222683 0.0000000000 + H 1.0 2.9081526423 3.6383222683 0.0000000000 + C 6.0 -5.4085998200 0.9633443865 0.0000000000 + C 6.0 5.4085998200 -0.9633443865 0.0000000000 + H 1.0 -5.8714880510 2.9597278051 0.0000000000 + H 1.0 5.8714880510 -2.9597278051 0.0000000000 + C 6.0 -7.2518537171 -0.6992826814 0.0000000000 + C 6.0 7.2518537171 0.6992826814 0.0000000000 + H 1.0 -6.9331987726 -2.7158507354 0.0000000000 + H 1.0 6.9331987726 2.7158507354 0.0000000000 + H 1.0 -9.2093629065 -0.1142817145 0.0000000000 + H 1.0 9.2093629065 0.1142817145 0.0000000000 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + C C C C + + 1 C 0.0000000 2.8229136 * 1.3960128 * 2.4148617 * + 2 C 2.8229136 * 0.0000000 2.4148617 * 1.3960128 * + 3 C 1.3960128 * 2.4148617 * 0.0000000 2.7553541 * + 4 C 2.4148617 * 1.3960128 * 2.7553541 * 0.0000000 + 5 C 2.4220482 * 1.3952984 * 1.3819382 * 2.3906044 * + 6 C 1.3952984 * 2.4220482 * 2.3906044 * 1.3819382 * + 7 H 2.1439932 * 3.3902717 1.0826452 * 3.8379807 + 8 H 3.3902717 2.1439932 * 3.8379807 1.0826452 * + 9 H 3.3919635 2.1515804 * 2.1288970 * 3.3784730 + 10 H 2.1515804 * 3.3919635 3.3784730 2.1288970 * + 11 C 4.3184422 1.4961793 * 3.8049558 2.4942684 * + 12 C 1.4961793 * 4.3184422 2.4942684 * 3.8049558 + 13 H 4.8430276 2.1778925 * 4.5927078 2.6299686 * + 14 H 2.1778925 * 4.8430276 2.6299686 * 4.5927078 + 15 C 5.2336163 2.5140815 * 4.4254909 3.7333554 + 16 C 2.5140815 * 5.2336163 3.7333554 4.4254909 + 17 H 5.2068123 2.8153054 * 4.1635763 4.1848583 + 18 H 2.8153054 * 5.2068123 4.1848583 4.1635763 + 19 H 6.2694386 3.4907942 5.5037275 4.5838909 + 20 H 3.4907942 6.2694386 4.5838909 5.5037275 + + C C H H + + 1 C 2.4220482 * 1.3952984 * 2.1439932 * 3.3902717 + 2 C 1.3952984 * 2.4220482 * 3.3902717 2.1439932 * + 3 C 1.3819382 * 2.3906044 * 1.0826452 * 3.8379807 + 4 C 2.3906044 * 1.3819382 * 3.8379807 1.0826452 * + 5 C 0.0000000 2.7672204 * 2.1334931 * 3.3738984 + 6 C 2.7672204 * 0.0000000 3.3738984 2.1334931 * + 7 H 2.1334931 * 3.3738984 0.0000000 4.9206155 + 8 H 3.3738984 2.1334931 * 4.9206155 0.0000000 + 9 H 1.0812929 * 3.8483573 2.4395743 * 4.2784343 + 10 H 3.8483573 1.0812929 * 4.2784343 2.4395743 * + 11 C 2.5418170 * 3.7776972 4.6732798 2.6776407 * + 12 C 3.7776972 2.5418170 * 2.6776407 * 4.6732798 + 13 H 3.4577062 4.0108270 5.5482488 2.3530566 * + 14 H 4.0108270 3.4577062 2.3530566 * 5.5482488 + 15 C 3.0464175 4.9269685 5.0895241 3.9912274 + 16 C 4.9269685 3.0464175 3.9912274 5.0895241 + 17 H 2.8191460 * 5.1897580 4.6218717 4.6687202 + 18 H 5.1897580 2.8191460 * 4.6687202 4.6218717 + 19 H 4.1262358 5.8574752 6.1663210 4.6464823 + 20 H 5.8574752 4.1262358 4.6464823 6.1663210 + + H H C C + + 1 C 3.3919635 2.1515804 * 4.3184422 1.4961793 * + 2 C 2.1515804 * 3.3919635 1.4961793 * 4.3184422 + 3 C 2.1288970 * 3.3784730 3.8049558 2.4942684 * + 4 C 3.3784730 2.1288970 * 2.4942684 * 3.8049558 + 5 C 1.0812929 * 3.8483573 2.5418170 * 3.7776972 + 6 C 3.8483573 1.0812929 * 3.7776972 2.5418170 * + 7 H 2.4395743 * 4.2784343 4.6732798 2.6776407 * + 8 H 4.2784343 2.4395743 * 2.6776407 * 4.6732798 + 9 H 0.0000000 4.9295627 2.7713721 * 4.6230797 + 10 H 4.9295627 0.0000000 4.6230797 2.7713721 * + 11 C 2.7713721 * 4.6230797 0.0000000 5.8143057 + 12 C 4.6230797 2.7713721 * 5.8143057 0.0000000 + 13 H 3.8275146 4.6598431 1.0844664 * 6.3198670 + 14 H 4.6598431 3.8275146 6.3198670 1.0844664 * + 15 C 2.7753161 * 5.8459249 1.3135874 * 6.7010811 + 16 C 5.8459249 2.7753161 * 6.7010811 1.3135874 * + 17 H 2.1851849 * 6.1990063 2.1074864 * 6.5965138 + 18 H 6.1990063 2.1851849 * 6.5965138 2.1074864 * + 19 H 3.8205026 6.7127593 2.0905568 * 7.7485309 + 20 H 6.7127593 3.8205026 7.7485309 2.0905568 * + + H H C C + + 1 C 4.8430276 2.1778925 * 5.2336163 2.5140815 * + 2 C 2.1778925 * 4.8430276 2.5140815 * 5.2336163 + 3 C 4.5927078 2.6299686 * 4.4254909 3.7333554 + 4 C 2.6299686 * 4.5927078 3.7333554 4.4254909 + 5 C 3.4577062 4.0108270 3.0464175 4.9269685 + 6 C 4.0108270 3.4577062 4.9269685 3.0464175 + 7 H 5.5482488 2.3530566 * 5.0895241 3.9912274 + 8 H 2.3530566 * 5.5482488 3.9912274 5.0895241 + 9 H 3.8275146 4.6598431 2.7753161 * 5.8459249 + 10 H 4.6598431 3.8275146 5.8459249 2.7753161 * + 11 C 1.0844664 * 6.3198670 1.3135874 * 6.7010811 + 12 C 6.3198670 1.0844664 * 6.7010811 1.3135874 * + 13 H 0.0000000 6.9589815 2.0694665 * 7.0468393 + 14 H 6.9589815 0.0000000 7.0468393 2.0694665 * + 15 C 2.0694665 * 7.0468393 0.0000000 7.7106321 + 16 C 7.0468393 2.0694665 * 7.7106321 0.0000000 + 17 H 3.0554853 6.7771778 1.0803627 * 7.7208910 + 18 H 6.7771778 3.0554853 7.7208910 1.0803627 * + 19 H 2.4012605 * 8.1212526 1.0811375 * 8.7215337 + 20 H 8.1212526 2.4012605 * 8.7215337 1.0811375 * + + H H H H + + 1 C 5.2068123 2.8153054 * 6.2694386 3.4907942 + 2 C 2.8153054 * 5.2068123 3.4907942 6.2694386 + 3 C 4.1635763 4.1848583 5.5037275 4.5838909 + 4 C 4.1848583 4.1635763 4.5838909 5.5037275 + 5 C 2.8191460 * 5.1897580 4.1262358 5.8574752 + 6 C 5.1897580 2.8191460 * 5.8574752 4.1262358 + 7 H 4.6218717 4.6687202 6.1663210 4.6464823 + 8 H 4.6687202 4.6218717 4.6464823 6.1663210 + 9 H 2.1851849 * 6.1990063 3.8205026 6.7127593 + 10 H 6.1990063 2.1851849 * 6.7127593 3.8205026 + 11 C 2.1074864 * 6.5965138 2.0905568 * 7.7485309 + 12 C 6.5965138 2.1074864 * 7.7485309 2.0905568 * + 13 H 3.0554853 6.7771778 2.4012605 * 8.1212526 + 14 H 6.7771778 3.0554853 8.1212526 2.4012605 * + 15 C 1.0803627 * 7.7208910 1.0811375 * 8.7215337 + 16 C 7.7208910 1.0803627 * 8.7215337 1.0811375 * + 17 H 0.0000000 7.8806621 1.8292307 * 8.6725669 + 18 H 7.8806621 0.0000000 8.6725669 1.8292307 * + 19 H 1.8292307 * 8.6725669 0.0000000 9.7475211 + 20 H 8.6725669 1.8292307 * 9.7475211 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS + + C + + 3 S 1 71.616837 2.707814 ( 0.154329) + 3 S 2 13.045096 2.618880 ( 0.535328) + 3 S 3 3.530512 0.816191 ( 0.444635) + + 4 L 4 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) + 4 L 5 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) + 4 L 6 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) + + C + + 7 S 7 71.616837 2.707814 ( 0.154329) + 7 S 8 13.045096 2.618880 ( 0.535328) + 7 S 9 3.530512 0.816191 ( 0.444635) + + 8 L 10 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) + 8 L 11 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) + 8 L 12 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) + + C + + 11 S 13 71.616837 2.707814 ( 0.154329) + 11 S 14 13.045096 2.618880 ( 0.535328) + 11 S 15 3.530512 0.816191 ( 0.444635) + + 12 L 16 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) + 12 L 17 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) + 12 L 18 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) + + H + + 14 S 19 3.425251 0.276934 ( 0.154329) + 14 S 20 0.623914 0.267839 ( 0.535328) + 14 S 21 0.168855 0.083474 ( 0.444635) + + H + + 16 S 22 3.425251 0.276934 ( 0.154329) + 16 S 23 0.623914 0.267839 ( 0.535328) + 16 S 24 0.168855 0.083474 ( 0.444635) + + C + + 19 S 25 71.616837 2.707814 ( 0.154329) + 19 S 26 13.045096 2.618880 ( 0.535328) + 19 S 27 3.530512 0.816191 ( 0.444635) + + 20 L 28 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) + 20 L 29 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) + 20 L 30 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) + + H + + 22 S 31 3.425251 0.276934 ( 0.154329) + 22 S 32 0.623914 0.267839 ( 0.535328) + 22 S 33 0.168855 0.083474 ( 0.444635) + + C + + 25 S 34 71.616837 2.707814 ( 0.154329) + 25 S 35 13.045096 2.618880 ( 0.535328) + 25 S 36 3.530512 0.816191 ( 0.444635) + + 26 L 37 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) + 26 L 38 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) + 26 L 39 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) + + H + + 28 S 40 3.425251 0.276934 ( 0.154329) + 28 S 41 0.623914 0.267839 ( 0.535328) + 28 S 42 0.168855 0.083474 ( 0.444635) + + H + + 30 S 43 3.425251 0.276934 ( 0.154329) + 30 S 44 0.623914 0.267839 ( 0.535328) + 30 S 45 0.168855 0.083474 ( 0.444635) + + TOTAL NUMBER OF SHELLS = 30 + TOTAL NUMBER OF BASIS FUNCTIONS = 60 + NUMBER OF ELECTRONS = 70 + CHARGE OF MOLECULE = 0 + STATE MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 + TOTAL NUMBER OF ATOMS = 20 + THE NUCLEAR REPULSION ENERGY IS 452.1260015068 + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 LOCAL =NONE UNITS =ANGS + MULT = 1 ICHARG= 0 MAXIT = 30 + NPRINT= 3 IREST = 0 COORD =UNIQUE + ECP =NONE NORMF = 0 NORMP = 0 + ITOL = 20 ICUT = 9 NZVAR = 0 + NOSYM = 0 INTTYP=POPLE GEOM =INPUT + PLTORB= F MOLPLT= F RPAC = F + AIMPAC= 0 FRIEND= CITYP =NONE + DFTTYP=NONE + + $SYSTEM OPTIONS + --------------- + KDIAG = 0 MEMORY= 20000000 TIMLIM= 172800.0 SEC. + COREFL= F PTIME = F XDR = F + BALTYP=LOOP CBASE = 09001000 FBASE = 00000000 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + + EXTRAPOLATION IN EFFECT + SOSCF IN EFFECT + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ATTENTION! AO INTEGRALS WILL BE PACKED. + THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 CUTTRF = 1.0E-09 + MPTRAN = 0 DIRTRF = F + AOINTS =DUP IREST = 0 + + ------------------------------------------ + THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 + ------------------------------------------ + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + AG = 25 AU = 5 BU = 25 BG = 5 + + ..... DONE SETTING UP THE RUN ..... + + CPU TIME: STEP = 0.10 , TOTAL = 0.3 SECONDS ( 0.0 MIN) + WALL CLOCK TIME: STEP = 0.09 , TOTAL = 0.1 SECONDS ( 0.0 MIN) + CPU UTILIZATION: STEP = 106.83%, TOTAL = 341.84% + + ******************** + 1 ELECTRON INTEGRALS + ******************** +OVERLAP MATRIX + + 1 2 3 4 5 + + 1 C 1 S 1.000000 + 2 C 1 S 0.248362 1.000000 + 3 C 1 X 0.000000 0.000000 1.000000 + 4 C 1 Y 0.000000 0.000000 0.000000 1.000000 + 5 C 1 Z 0.000000 0.000000 0.000000 0.000000 1.000000 + 6 C 2 S 0.000000 0.000367 -0.000973 0.000155 0.000000 + 7 C 2 S 0.000367 0.024378 -0.038956 0.006186 0.000000 + 8 C 2 X 0.000973 0.038956 -0.057665 0.010643 0.000000 + 9 C 2 Y -0.000155 -0.006186 0.010643 0.007662 0.000000 + 10 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.009352 + 11 C 3 S 0.000001 0.037871 -0.040569 -0.047920 0.000000 + 12 C 3 S 0.037871 0.366643 -0.251565 -0.297149 0.000000 + 13 C 3 X 0.040569 0.251565 -0.011976 -0.267598 0.000000 + 14 C 3 Y 0.047920 0.297149 -0.267598 -0.101516 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1.477728 + 57 H 17 S 0.000000 0.760032 + 58 H 18 S 0.000000 0.000000 0.760032 + 59 H 19 S 0.000000 -0.006975 0.000000 0.760032 + 60 H 20 S 0.000000 0.000000 -0.006975 0.000000 0.760032 + ...... END OF ONE-ELECTRON INTEGRALS ...... + + CPU TIME: STEP = 0.08 , TOTAL = 0.4 SECONDS ( 0.0 MIN) + WALL CLOCK TIME: STEP = 0.08 , TOTAL = 0.2 SECONDS ( 0.0 MIN) + CPU UTILIZATION: STEP = 98.74%, TOTAL = 229.06% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F SYMDEN= F + TOLZ = 0.0E+00 TOLE = 0.0E+00 + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 46280 WORDS. + + CONDITION NUMBER OF OVERLAP MATRIX IS: 1.17976371E+00 + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). + 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG + 18=AG 19=?BU 20=AG 21=BU 22=AU 23=BU 24=AG + 25=BU 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU + 32=BG 33=BG 34=AG 35=AG 36=AU 37=AU 38=BG + 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG + ...... END OF INITIAL ORBITAL SELECTION ...... + + CPU TIME: STEP = 0.03 , TOTAL = 0.4 SECONDS ( 0.0 MIN) + WALL CLOCK TIME: STEP = 0.03 , TOTAL = 0.2 SECONDS ( 0.0 MIN) + CPU UTILIZATION: STEP = 102.48%, TOTAL = 210.89% + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 35213 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 1684 INTEGRALS, CPU TIME= 0.01 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 882 + II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 1385 + II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 1385 + II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 1385 + II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3979 + II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 273 + II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC = 273 + II,JST,KST,LST = 15 1 1 1 NREC = 8 INTLOC = 4813 + II,JST,KST,LST = 16 1 1 1 NREC = 8 INTLOC = 4813 + II,JST,KST,LST = 17 1 1 1 NREC = 11 INTLOC = 1560 + II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 1560 + II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC = 1560 + II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 1301 + II,JST,KST,LST = 21 1 1 1 NREC = 26 INTLOC = 4262 + II,JST,KST,LST = 22 1 1 1 NREC = 26 INTLOC = 4262 + II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC = 4830 + II,JST,KST,LST = 24 1 1 1 NREC = 31 INTLOC = 4830 + II,JST,KST,LST = 25 1 1 1 NREC = 31 INTLOC = 4830 + II,JST,KST,LST = 26 1 1 1 NREC = 34 INTLOC = 3292 + II,JST,KST,LST = 27 1 1 1 NREC = 56 INTLOC = 1349 + II,JST,KST,LST = 28 1 1 1 NREC = 56 INTLOC = 1349 + II,JST,KST,LST = 29 1 1 1 NREC = 64 INTLOC = 1317 + II,JST,KST,LST = 30 1 1 1 NREC = 64 INTLOC = 1317 + SCHWARZ INEQUALITY TEST SKIPPED 21685 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 352613 + 71 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + + CPU TIME: STEP = 0.49 , TOTAL = 0.9 SECONDS ( 0.0 MIN) + WALL CLOCK TIME: STEP = 0.49 , TOTAL = 0.7 SECONDS ( 0.0 MIN) + CPU UTILIZATION: STEP = 100.45%, TOTAL = 133.00% + + ------------------- + RHF SCF CALCULATION + ------------------- + + NUCLEAR ENERGY = 452.1260015068 + MAXIT = 30 NPUNCH= 2 + EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T + DENSITY CONV= 1.00E-05 + SOSCF WILL OPTIMIZE 875 ORBITAL ROTATIONS, SOGTOL= 0.250 + MEMORY REQUIRED FOR RHF STEP= 37097 WORDS. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD + 1 0 0 -379.453243734 -379.453243734 0.186948683 0.000000000 + ---------------START SECOND ORDER SCF--------------- + 2 1 0 -379.771346012 -0.318102278 0.046489357 0.014664341 + 3 2 0 -379.777414061 -0.006068048 0.018369849 0.004639799 + 4 3 0 -379.777905533 -0.000491473 0.003689362 0.001730090 + 5 4 0 -379.777954067 -0.000048533 0.000466558 0.000206444 + 6 5 0 -379.777954916 -0.000000849 0.000261512 0.000083700 diff --git a/GAMESS/GAMESS-US2012/stopiter_gamess.out b/GAMESS/GAMESS-US2012/stopiter_gamess.out new file mode 100644 index 0000000..de49603 --- /dev/null +++ b/GAMESS/GAMESS-US2012/stopiter_gamess.out @@ -0,0 +1,1825 @@ +----- GAMESS execution script 'rungms' ----- +This job is running on host fwnc7111 +under operating system Linux at Thu Nov 29 23:39:18 CET 2012 +Available scratch disk space (Kbyte units) at beginning of the job is +Filesystem 1K-blocks Used Available Use% Mounted on +/dev/mapper/vg1-home 309637120 241773772 64718708 79% /home +GAMESS temporary binary files will be written to /home/kml +GAMESS supplementary output files will be written to /home/kml +Copying input file dvb_sp.inp to your run's scratch directory... + + Distributed Data Interface kickoff program. + Initiating 1 compute processes on 1 nodes to run the following command: + /usr/local/src/gamess-2012.05.01.r1/gamess.fwnc7111.x dvb_sp + + ****************************************************** + * GAMESS VERSION = 1 MAY 2012 (R1) * + * FROM IOWA STATE UNIVERSITY * + * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * + * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * + * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * + * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * + * J.COMPUT.CHEM. 14, 1347-1363(1993) * + **************** 64 BIT LINUX VERSION **************** + + SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY + AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT + CONTRIBUTIONS TO THE CODE: + IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, + ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, + BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, + ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, + MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, + NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, + SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, + JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, + TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV + + ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: + IOWA STATE UNIVERSITY: + JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG + UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, + TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, + KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI + UNIVERSITY OF AARHUS: FRANK JENSEN + UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI + NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER + UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI + UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH + UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI + UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN + MIE UNIVERSITY: HIROAKI UMEDA + MICHIGAN STATE UNIVERSITY: + KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH + UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI + FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: + OLIVIER QUINET, BENOIT CHAMPAGNE + UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN + INSTITUTE FOR MOLECULAR SCIENCE: + KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE + UNIVERSITY OF NOTRE DAME: DAN CHIPMAN + KYUSHU UNIVERSITY: + HARUYUKI NAKANO, + FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, + HIROTOSHI MORI AND EISAKU MIYOSHI + PENNSYLVANIA STATE UNIVERSITY: + TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, + SHARON HAMMES-SCHIFFER + WASEDA UNIVERSITY: + MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, + TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI + UNIVERSITY OF NEBRASKA: + PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI + UNIVERSITY OF ZURICH: + ROBERTO PEVERATI, KIM BALDRIDGE + N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: + MARIA BARYSZ + + EXECUTION OF GAMESS BEGUN Thu Nov 29 23:39:18 2012 + + ECHO OF THE FIRST FEW INPUT CARDS - + INPUT CARD> $CONTRL COORD=PRINAXIS UNITS=ANGS NPRINT=3 + INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF DFTTYP=B3LYP $END + INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END + INPUT CARD> $GUESS GUESS=HUCKEL $END + INPUT CARD> $DATA + INPUT CARD>divinylbenzene + INPUT CARD>cnh 2 + INPUT CARD> + INPUT CARD> C 6.0 -1.4152533224 0.2302217854 0.0000000000 + INPUT CARD> C 6.0 1.4152533224 -0.2302217854 0.0000000000 + INPUT CARD> C 6.0 -0.4951331558 1.3144608674 0.0000000000 + INPUT CARD> C 6.0 0.4951331558 -1.3144608674 0.0000000000 + INPUT CARD> C 6.0 0.8894090436 1.0909493743 0.0000000000 + INPUT CARD> C 6.0 -0.8894090436 -1.0909493743 0.0000000000 + INPUT CARD> H 1.0 -0.8795511985 2.3437343748 0.0000000000 + INPUT CARD> H 1.0 0.8795511985 -2.3437343748 0.0000000000 + INPUT CARD> H 1.0 1.5779041557 1.9450061275 0.0000000000 + INPUT CARD> H 1.0 -1.5779041557 -1.9450061275 0.0000000000 + INPUT CARD> C 6.0 2.8845844962 -0.5210893778 0.0000000000 + INPUT CARD> C 6.0 -2.8845844962 0.5210893778 0.0000000000 + INPUT CARD> H 1.0 3.1403356810 -1.5919605685 0.0000000000 + INPUT CARD> H 1.0 -3.1403356810 1.5919605685 0.0000000000 + INPUT CARD> C 6.0 3.8800428103 0.3822535424 0.0000000000 + INPUT CARD> C 6.0 -3.8800428103 -0.3822535424 0.0000000000 + INPUT CARD> H 1.0 3.6946765858 1.4624389570 0.0000000000 + INPUT CARD> H 1.0 -3.6946765858 -1.4624389570 0.0000000000 + INPUT CARD> H 1.0 4.9316453546 0.0711049543 0.0000000000 + INPUT CARD> H 1.0 -4.9316453546 -0.0711049543 0.0000000000 + INPUT CARD> $END + 1000000 WORDS OF MEMORY AVAILABLE + + BASIS OPTIONS + ------------- + GBASIS=STO IGAUSS= 3 POLAR=NONE + NDFUNC= 0 NFFUNC= 0 DIFFSP= F + NPFUNC= 0 DIFFS= F BASNAM= + + + RUN TITLE + --------- + divinylbenzene + + THE POINT GROUP OF THE MOLECULE IS CNH + THE ORDER OF THE PRINCIPAL AXIS IS 2 + + THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) + IXX= 109.440 IYY= 736.960 IZZ= 846.400 + + ATOM ATOMIC COORDINATES (BOHR) + CHARGE X Y Z + C 6.0 2.6723873767 -0.4474975755 0.0000000000 + C 6.0 -2.6723873767 0.4474975755 0.0000000000 + C 6.0 0.9240960654 -2.4882983238 0.0000000000 + C 6.0 -0.9240960654 2.4882983238 0.0000000000 + C 6.0 -1.6903153450 -2.0537513083 0.0000000000 + C 6.0 1.6903153450 2.0537513083 0.0000000000 + H 1.0 1.6414811999 -4.4367028535 0.0000000000 + H 1.0 -1.6414811999 4.4367028535 0.0000000000 + H 1.0 -2.9988792133 -3.6616122240 0.0000000000 + H 1.0 2.9988792133 3.6616122240 0.0000000000 + C 6.0 -5.4464326291 1.0100734457 0.0000000000 + C 6.0 5.4464326291 -1.0100734457 0.0000000000 + H 1.0 -5.9203094679 3.0359538093 0.0000000000 + H 1.0 5.9203094679 -3.0359538093 0.0000000000 + C 6.0 -7.3354999945 -0.6882242783 0.0000000000 + C 6.0 7.3354999945 0.6882242783 0.0000000000 + H 1.0 -6.9947119163 -2.7310867941 0.0000000000 + H 1.0 6.9947119163 2.7310867941 0.0000000000 + H 1.0 -9.3199827904 -0.0909969393 0.0000000000 + H 1.0 9.3199827904 0.0909969393 0.0000000000 + + INTERNUCLEAR DISTANCES (ANGS.) + ------------------------------ + + 1 C 2 C 3 C 4 C 5 C + + 1 C 0.0000000 2.8677127 * 1.4220392 * 2.4567501 * 2.4601465 * + 2 C 2.8677127 * 0.0000000 2.4567501 * 1.4220392 * 1.4219724 * + 3 C 1.4220392 * 2.4567501 * 0.0000000 2.8092449 * 1.4024673 * + 4 C 2.4567501 * 1.4220392 * 2.8092449 * 0.0000000 2.4375094 * + 5 C 2.4601465 * 1.4219724 * 1.4024673 * 2.4375094 * 0.0000000 + 6 C 1.4219724 * 2.4601465 * 2.4375094 * 1.4024673 * 2.8151156 * + 7 H 2.1803468 * 3.4483878 1.0987180 * 3.9079598 2.1676463 * + 8 H 3.4483878 2.1803468 * 3.9079598 1.0987180 * 3.4346979 + 9 H 3.4495619 2.1813005 * 2.1668113 * 3.4346060 1.0970134 * + 10 H 2.1813005 * 3.4495619 3.4346060 2.1668113 * 3.9121171 + 11 C 4.3649827 1.4978445 * 3.8460026 2.5177204 * 2.5650329 * + 12 C 1.4978445 * 4.3649827 2.5177204 * 3.8460026 3.8167745 + 13 H 4.9064997 2.1977811 * 4.6544515 2.6597185 * 3.5020960 + 14 H 2.1977811 * 4.9064997 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5.0091238 0.0000000 + 11 C 3.8167745 4.7303206 2.7096482 * 2.7908853 * 4.6841588 + 12 C 2.5650329 * 2.7096482 * 4.7303206 4.6841588 2.7908853 * + 13 H 4.0607702 5.6257609 2.3825009 * 3.8666944 4.7314298 + 14 H 3.5020960 2.3825009 * 5.6257609 4.7314298 3.8666944 + 15 C 4.9917930 5.1479260 4.0538821 2.7824518 * 5.9334073 + 16 C 3.0734574 4.0538821 5.1479260 5.9334073 2.7824518 * + 17 H 5.2472500 4.6583518 4.7341194 2.1710819 * 6.2778013 + 18 H 2.8297580 * 4.7341194 4.6583518 6.2778013 2.1710819 * + 19 H 5.9359114 6.2397796 4.7170877 3.8417555 6.8146121 + 20 H 4.1689036 4.7170877 6.2397796 6.8146121 3.8417555 + + 11 C 12 C 13 H 14 H 15 C + + 1 C 4.3649827 1.4978445 * 4.9064997 2.1977811 * 5.2974782 + 2 C 1.4978445 * 4.3649827 2.1977811 * 4.9064997 2.5397467 * + 3 C 3.8460026 2.5177204 * 4.6544515 2.6597185 * 4.4733852 + 4 C 2.5177204 * 3.8460026 2.6597185 * 4.6544515 3.7863509 + 5 C 2.5650329 * 3.8167745 3.5020960 4.0607702 3.0734574 + 6 C 3.8167745 2.5650329 * 4.0607702 3.5020960 4.9917930 + 7 H 4.7303206 2.7096482 * 5.6257609 2.3825009 * 5.1479260 + 8 H 2.7096482 * 4.7303206 2.3825009 * 5.6257609 4.0538821 + 9 H 2.7908853 * 4.6841588 3.8666944 4.7314298 2.7824518 * + 10 H 4.6841588 2.7908853 * 4.7314298 3.8666944 5.9334073 + 11 C 0.0000000 5.8625462 1.1009876 * 6.3847195 1.3442342 * + 12 C 5.8625462 0.0000000 6.3847195 1.1009876 * 6.7660519 + 13 H 1.1009876 * 6.3847195 0.0000000 7.0416040 2.1082429 * + 14 H 6.3847195 1.1009876 * 7.0416040 0.0000000 7.1238406 + 15 C 1.3442342 * 6.7660519 2.1082429 * 7.1238406 0.0000000 + 16 C 6.7660519 1.3442342 * 7.1238406 2.1082429 * 7.7976535 + 17 H 2.1425765 * 6.6462633 3.1042955 6.8362394 1.0959750 * + 18 H 6.6462633 2.1425765 * 6.8362394 3.1042955 7.7961057 + 19 H 2.1309980 * 7.8291721 2.4442948 * 8.2140051 1.0966683 * + 20 H 7.8291721 2.1309980 * 8.2140051 2.4442948 * 8.8233430 + + 16 C 17 H 18 H 19 H 20 H + + 1 C 2.5397467 * 5.2564002 2.8391673 * 6.3488929 3.5292791 + 2 C 5.2974782 2.8391673 * 5.2564002 3.5292791 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0.0000000 9.8643159 + 20 H 1.0966683 * 8.7615745 1.8616933 * 9.8643159 0.0000000 + + * ... LESS THAN 3.000 + + + ATOMIC BASIS SET + ---------------- + THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED + THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY + + SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) + + C + + 3 S 1 71.6168373 0.154328967295 + 3 S 2 13.0450963 0.535328142282 + 3 S 3 3.5305122 0.444634542185 + + 4 L 4 2.9412494 -0.099967229187 0.155916274999 + 4 L 5 0.6834831 0.399512826089 0.607683718598 + 4 L 6 0.2222899 0.700115468880 0.391957393099 + + C + + 7 S 7 71.6168373 0.154328967295 + 7 S 8 13.0450963 0.535328142282 + 7 S 9 3.5305122 0.444634542185 + + 8 L 10 2.9412494 -0.099967229187 0.155916274999 + 8 L 11 0.6834831 0.399512826089 0.607683718598 + 8 L 12 0.2222899 0.700115468880 0.391957393099 + + C + + 11 S 13 71.6168373 0.154328967295 + 11 S 14 13.0450963 0.535328142282 + 11 S 15 3.5305122 0.444634542185 + + 12 L 16 2.9412494 -0.099967229187 0.155916274999 + 12 L 17 0.6834831 0.399512826089 0.607683718598 + 12 L 18 0.2222899 0.700115468880 0.391957393099 + + H + + 14 S 19 3.4252509 0.154328967295 + 14 S 20 0.6239137 0.535328142282 + 14 S 21 0.1688554 0.444634542185 + + H + + 16 S 22 3.4252509 0.154328967295 + 16 S 23 0.6239137 0.535328142282 + 16 S 24 0.1688554 0.444634542185 + + C + + 19 S 25 71.6168373 0.154328967295 + 19 S 26 13.0450963 0.535328142282 + 19 S 27 3.5305122 0.444634542185 + + 20 L 28 2.9412494 -0.099967229187 0.155916274999 + 20 L 29 0.6834831 0.399512826089 0.607683718598 + 20 L 30 0.2222899 0.700115468880 0.391957393099 + + H + + 22 S 31 3.4252509 0.154328967295 + 22 S 32 0.6239137 0.535328142282 + 22 S 33 0.1688554 0.444634542185 + + C + + 25 S 34 71.6168373 0.154328967295 + 25 S 35 13.0450963 0.535328142282 + 25 S 36 3.5305122 0.444634542185 + + 26 L 37 2.9412494 -0.099967229187 0.155916274999 + 26 L 38 0.6834831 0.399512826089 0.607683718598 + 26 L 39 0.2222899 0.700115468880 0.391957393099 + + H + + 28 S 40 3.4252509 0.154328967295 + 28 S 41 0.6239137 0.535328142282 + 28 S 42 0.1688554 0.444634542185 + + H + + 30 S 43 3.4252509 0.154328967295 + 30 S 44 0.6239137 0.535328142282 + 30 S 45 0.1688554 0.444634542185 + + TOTAL NUMBER OF BASIS SET SHELLS = 30 + NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 60 + NUMBER OF ELECTRONS = 70 + CHARGE OF MOLECULE = 0 + SPIN MULTIPLICITY = 1 + NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35 + NUMBER OF OCCUPIED ORBITALS (BETA ) = 35 + TOTAL NUMBER OF ATOMS = 20 + THE NUCLEAR REPULSION ENERGY IS 445.9370123699 + + LEBEDEV GRID-BASED DFT OPTIONS + ------------------------------ + DFTTYP=B3LYP + NRAD = 96 NLEB = 302 + NRAD0 = 24 NLEB0 = 110 + SWOFF = 5.00E-03 (PURE SCF -> DFT) + SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) + THRESH= 0.00E+00 GTHRE= 1.00E+00 + + GRIMME'S EMPIRICAL DISPERSION CORRECTION= F + + $CONTRL OPTIONS + --------------- + SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN + MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE + DFTTYP=B3LYP TDDFT =NONE + MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS + PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F + ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS + PLTORB= F MOLPLT= F AIMPAC= F FRIEND= + NPRINT= 3 IREST = 0 GEOM =INPUT + NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 + INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 + + $SYSTEM OPTIONS + --------------- + REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). + DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, + MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. + TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. + TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. + PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F + MXSEQ2= 300 MXSEQ3= 150 + + ---------------- + PROPERTIES INPUT + ---------------- + + MOMENTS FIELD POTENTIAL DENSITY + IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 + WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI + OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH + IEMINT= 0 IEFINT= 0 IEDINT= 0 + MORB = 0 + EXTRAPOLATION IN EFFECT + DIIS IN EFFECT + ORBITAL PRINTING OPTION: NPREO= 1 60 2 1 + + ------------------------------- + INTEGRAL TRANSFORMATION OPTIONS + ------------------------------- + NWORD = 0 + CUTOFF = 1.0E-09 MPTRAN = 0 + DIRTRF = F AOINTS =DUP + + ---------------------- + INTEGRAL INPUT OPTIONS + ---------------------- + NOPK = 1 NORDER= 0 SCHWRZ= T + + ------------------------------------------ + THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4 + ------------------------------------------ + + DIMENSIONS OF THE SYMMETRY SUBSPACES ARE + AG = 25 AU = 5 BU = 25 BG = 5 + + ..... 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END OF ONE-ELECTRON INTEGRALS ...... + STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% + + ------------- + GUESS OPTIONS + ------------- + GUESS =HUCKEL NORB = 0 NORDER= 0 + MIX = F PRTMO = F PUNMO = F + TOLZ = 1.0E-08 TOLE = 1.0E-05 + SYMDEN= F PURIFY= F + + INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. + HUCKEL GUESS REQUIRES 53480 WORDS. + + SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). + 35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS). + 11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG + 18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=BU + 25=AG 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU + 32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG + 39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG + ...... END OF INITIAL ORBITAL SELECTION ...... + STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.1 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71% + + ---------------------- + AO INTEGRAL TECHNOLOGY + ---------------------- + S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY + KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). + S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY + KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). + S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, + ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED + SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). + S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY + MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). + + -------------------- + 2 ELECTRON INTEGRALS + -------------------- + + THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. + STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. + TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89821 WORDS OF MEMORY. + SCHWARZ INEQUALITY OVERHEAD: 1783 INTEGRALS, T= 0.00 + II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 + II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 3 + II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 473 + II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 473 + II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 473 + II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 877 + II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 6372 + II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 6372 + II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 6372 + II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 8941 + II,JST,KST,LST = 13 1 1 1 NREC = 3 INTLOC = 203 + II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 203 + II,JST,KST,LST = 15 1 1 1 NREC = 3 INTLOC = 9729 + II,JST,KST,LST = 16 1 1 1 NREC = 3 INTLOC = 9729 + II,JST,KST,LST = 17 1 1 1 NREC = 4 INTLOC = 6449 + II,JST,KST,LST = 18 1 1 1 NREC = 4 INTLOC = 6449 + II,JST,KST,LST = 19 1 1 1 NREC = 4 INTLOC = 6449 + II,JST,KST,LST = 20 1 1 1 NREC = 5 INTLOC = 997 + II,JST,KST,LST = 21 1 1 1 NREC = 9 INTLOC = 8406 + II,JST,KST,LST = 22 1 1 1 NREC = 9 INTLOC = 8406 + II,JST,KST,LST = 23 1 1 1 NREC = 11 INTLOC = 3665 + II,JST,KST,LST = 24 1 1 1 NREC = 11 INTLOC = 3665 + II,JST,KST,LST = 25 1 1 1 NREC = 11 INTLOC = 3665 + II,JST,KST,LST = 26 1 1 1 NREC = 12 INTLOC = 1746 + II,JST,KST,LST = 27 1 1 1 NREC = 19 INTLOC = 2907 + II,JST,KST,LST = 28 1 1 1 NREC = 19 INTLOC = 2907 + II,JST,KST,LST = 29 1 1 1 NREC = 21 INTLOC =12224 + II,JST,KST,LST = 30 1 1 1 NREC = 21 INTLOC =12224 + SCHWARZ INEQUALITY TEST SKIPPED 22124 INTEGRAL BLOCKS. + TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 347845 + 24 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. + ...... END OF TWO-ELECTRON INTEGRALS ..... + STEP CPU TIME = 0.21 TOTAL CPU TIME = 0.3 ( 0.0 MIN) + TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 93.10% + + -------------------------- + R-B3LYP SCF CALCULATION + -------------------------- + + NUCLEAR ENERGY = 445.9370123699 + MAXIT = 30 NPUNCH= 2 + EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F + DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05 + COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) + HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) + MEMORY REQUIRED FOR RHF ITERS= 708542 WORDS. + + DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 + TO THE COARSE GRID NRAD0= 24, NLEB0= 110 + + EXCHANGE FUNCTIONAL =B88&HFX + CORRELATION FUNCTIONAL=LYP88&VWN5 + DFT THRESHOLD =.690E-08 + GRID CHANGE THRESHOLD =.300E-03 + FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: + SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1688554040 OF TYPE -S- + ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000 + LARGEST GAUSSIAN PRIMITIVE EXPONENT= 71.6168373490 OF TYPE -S- + ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 + DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. + + ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR + 1 0 0 -379.4387732971 -379.4387732971 0.191911914 0.665502982 + * * * INITIATING DIIS PROCEDURE * * * + 2 1 0 -379.7614509534 -0.3226776563 0.050332246 0.036502078 + 3 2 0 -379.7682857286 -0.0068347752 0.016935169 0.010715896 + 4 3 0 -379.7688447701 -0.0005590416 0.006148565 0.005596005 + 5 4 0 -379.7689589026 -0.0001141325 0.001361835 0.001078739 + CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. + * * * INITIATING DIIS PROCEDURE * * * + 6 5 0 -382.0439700926 -2.2750111900 0.045542338 0.095737673 + 7 6 0 -382.0515864677 -0.0076163751 0.014678042 0.006138862 + 8 7 0 -382.0518251732 -0.0002387055 0.006628706 0.003081015 + 9 8 0 -382.0519124220 -0.0000872488 0.003369664 0.001952814 + 10 9 0 -382.0519243688 -0.0000119467 0.000448638 0.000326078 diff --git a/Gaussian/Gaussian09/stopiter_gaussian.out b/Gaussian/Gaussian09/stopiter_gaussian.out new file mode 100644 index 0000000..f4e1a8f --- /dev/null +++ b/Gaussian/Gaussian09/stopiter_gaussian.out @@ -0,0 +1,560 @@ + Entering Gaussian System, Link 0=/usr/local/gaussian-2009-D.01_intel_sse2/g09/g09 + Initial command: + /usr/local/gaussian-2009-D.01_intel_sse2/g09/l1.exe "/lustre/scratch/tmp/pbs.7683000.nova/g09--7715-xHsNGuNNasXn7716/Gau-7718.inp" -scrdir="/lustre/scratch/tmp/pbs.7683000.nova/g09--7715-xHsNGuNNasXn7716/" + Entering Link 1 = /usr/local/gaussian-2009-D.01_intel_sse2/g09/l1.exe PID= 7719. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 + 1-Sep-2014 + ****************************************** + %nproc=1 + Will use up to 1 processors via shared memory. + %mem=1000MB + %chk=PhCCCC.chk + ------------------- + #p b3lyp/sto-3g opt + ------------------- + 1/14=-1,18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/14=-1,18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/14=-1,18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Mon Sep 1 16:54:05 2014, MaxMem= 131072000 cpu: 0.0 + (Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l101.exe) + ------------------- + Title Card Required + ------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 B1 + C 2 B2 1 A1 + C 3 B3 2 A2 1 D1 0 + C 4 B4 3 A3 2 D2 0 + H 2 B5 1 A4 5 D3 0 + H 3 B6 2 A5 1 D4 0 + H 5 B7 4 A6 3 D5 0 + C 4 B8 3 A7 2 D6 0 + C 9 B9 4 A8 3 D7 0 + H 10 B10 9 A9 4 D8 0 + H 9 B11 4 A10 3 D9 0 + H 10 B12 9 A11 4 D10 0 + C 1 B13 2 A12 3 D11 0 + H 14 B14 1 A13 2 D12 0 + C 14 B15 1 A14 2 D13 0 + H 16 B16 14 A15 1 D14 0 + H 16 B17 14 A16 1 D15 0 + C 5 B18 4 A17 3 D16 0 + H 19 B19 5 A18 4 D17 0 + Variables: + B1 1.39156 + B2 1.3892 + B3 1.36618 + B4 1.39156 + B5 1.09492 + B6 1.09599 + B7 1.09492 + B8 1.48585 + B9 1.34293 + B10 1.10355 + B11 1.0983 + B12 1.07 + B13 1.48585 + B14 1.0983 + B15 1.34293 + B16 1.10355 + B17 1.07 + B18 1.3892 + B19 1.09599 + A1 120.26062 + A2 119.60308 + A3 120.13631 + A4 119.89927 + A5 119.94428 + A6 119.89927 + A7 119.97332 + A8 123.60169 + A9 119.56877 + A10 115.51295 + A11 122.34164 + A12 119.89037 + A13 115.51295 + A14 123.60169 + A15 119.56877 + A16 122.34164 + A17 120.26062 + A18 119.94428 + D1 0. + D2 0. + D3 180. + D4 180. + D5 180. + D6 180. + D7 180. + D8 0. + D9 0. + D10 180. + D11 180. + D12 180. + D13 0. + D14 0. + D15 180. + D16 0. + D17 180. + + NAtoms= 20 NQM= 20 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 1 1 1 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 1 1 1 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 1 1 1 12 1 12 1 1 12 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 + NucSpn= 1 1 1 0 1 0 1 1 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 + Leave Link 101 at Mon Sep 1 16:54:06 2014, MaxMem= 131072000 cpu: 0.3 + (Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3916 estimate D2E/DX2 ! + ! R2 R(1,14) 1.4859 estimate D2E/DX2 ! + ! R3 R(1,19) 1.3662 estimate D2E/DX2 ! + ! R4 R(2,3) 1.3892 estimate D2E/DX2 ! + ! R5 R(2,6) 1.0949 estimate D2E/DX2 ! + ! R6 R(3,4) 1.3662 estimate D2E/DX2 ! + ! R7 R(3,7) 1.096 estimate D2E/DX2 ! + ! R8 R(4,5) 1.3916 estimate D2E/DX2 ! + ! R9 R(4,9) 1.4859 estimate D2E/DX2 ! + ! R10 R(5,8) 1.0949 estimate D2E/DX2 ! + ! R11 R(5,19) 1.3892 estimate D2E/DX2 ! + ! R12 R(9,10) 1.3429 estimate D2E/DX2 ! + ! R13 R(9,12) 1.0983 estimate D2E/DX2 ! + ! R14 R(10,11) 1.1035 estimate D2E/DX2 ! + ! R15 R(10,13) 1.07 estimate D2E/DX2 ! + ! R16 R(14,15) 1.0983 estimate D2E/DX2 ! + ! R17 R(14,16) 1.3429 estimate D2E/DX2 ! + ! R18 R(16,17) 1.1035 estimate D2E/DX2 ! + ! R19 R(16,18) 1.07 estimate D2E/DX2 ! + ! R20 R(19,20) 1.096 estimate D2E/DX2 ! + ! A1 A(2,1,14) 119.8904 estimate D2E/DX2 ! + ! A2 A(2,1,19) 120.1363 estimate D2E/DX2 ! + ! A3 A(14,1,19) 119.9733 estimate D2E/DX2 ! + ! A4 A(1,2,3) 120.2606 estimate D2E/DX2 ! + ! A5 A(1,2,6) 119.8993 estimate D2E/DX2 ! + ! A6 A(3,2,6) 119.8401 estimate D2E/DX2 ! + ! A7 A(2,3,4) 119.6031 estimate D2E/DX2 ! + ! A8 A(2,3,7) 119.9443 estimate D2E/DX2 ! + ! A9 A(4,3,7) 120.4526 estimate D2E/DX2 ! + ! A10 A(3,4,5) 120.1363 estimate D2E/DX2 ! + ! A11 A(3,4,9) 119.9733 estimate D2E/DX2 ! + ! A12 A(5,4,9) 119.8904 estimate D2E/DX2 ! + ! A13 A(4,5,8) 119.8993 estimate D2E/DX2 ! + ! A14 A(4,5,19) 120.2606 estimate D2E/DX2 ! + ! A15 A(8,5,19) 119.8401 estimate D2E/DX2 ! + ! A16 A(4,9,10) 123.6017 estimate D2E/DX2 ! + ! A17 A(4,9,12) 115.5129 estimate D2E/DX2 ! + ! A18 A(10,9,12) 120.8854 estimate D2E/DX2 ! + ! A19 A(9,10,11) 119.5688 estimate D2E/DX2 ! + ! A20 A(9,10,13) 122.3416 estimate D2E/DX2 ! + ! A21 A(11,10,13) 118.0896 estimate D2E/DX2 ! + ! A22 A(1,14,15) 115.5129 estimate D2E/DX2 ! + ! A23 A(1,14,16) 123.6017 estimate D2E/DX2 ! + ! A24 A(15,14,16) 120.8854 estimate D2E/DX2 ! + ! A25 A(14,16,17) 119.5688 estimate D2E/DX2 ! + ! A26 A(14,16,18) 122.3416 estimate D2E/DX2 ! + ! A27 A(17,16,18) 118.0896 estimate D2E/DX2 ! + ! A28 A(1,19,5) 119.6031 estimate D2E/DX2 ! + ! A29 A(1,19,20) 120.4526 estimate D2E/DX2 ! + ! A30 A(5,19,20) 119.9443 estimate D2E/DX2 ! + ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! + ! D2 D(14,1,2,6) 0.0 estimate D2E/DX2 ! + ! D3 D(19,1,2,3) 0.0 estimate D2E/DX2 ! + ! D4 D(19,1,2,6) 180.0 estimate D2E/DX2 ! + ! D5 D(2,1,14,15) 180.0 estimate D2E/DX2 ! + ! D6 D(2,1,14,16) 0.0 estimate D2E/DX2 ! + ! D7 D(19,1,14,15) 0.0 estimate D2E/DX2 ! + ! D8 D(19,1,14,16) 180.0 estimate D2E/DX2 ! + ! D9 D(2,1,19,5) 0.0 estimate D2E/DX2 ! + ! D10 D(2,1,19,20) 180.0 estimate D2E/DX2 ! + ! D11 D(14,1,19,5) 180.0 estimate D2E/DX2 ! + ! D12 D(14,1,19,20) 0.0 estimate D2E/DX2 ! + ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! + ! D14 D(1,2,3,7) 180.0 estimate D2E/DX2 ! + ! D15 D(6,2,3,4) 180.0 estimate D2E/DX2 ! + ! D16 D(6,2,3,7) 0.0 estimate D2E/DX2 ! + ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! + ! D18 D(2,3,4,9) 180.0 estimate D2E/DX2 ! + ! D19 D(7,3,4,5) 180.0 estimate D2E/DX2 ! + ! D20 D(7,3,4,9) 0.0 estimate D2E/DX2 ! + ! D21 D(3,4,5,8) 180.0 estimate D2E/DX2 ! + ! D22 D(3,4,5,19) 0.0 estimate D2E/DX2 ! + ! D23 D(9,4,5,8) 0.0 estimate D2E/DX2 ! + ! D24 D(9,4,5,19) 180.0 estimate D2E/DX2 ! + ! D25 D(3,4,9,10) 180.0 estimate D2E/DX2 ! + ! D26 D(3,4,9,12) 0.0 estimate D2E/DX2 ! + ! D27 D(5,4,9,10) 0.0 estimate D2E/DX2 ! + ! D28 D(5,4,9,12) 180.0 estimate D2E/DX2 ! + ! D29 D(4,5,19,1) 0.0 estimate D2E/DX2 ! + ! D30 D(4,5,19,20) 180.0 estimate D2E/DX2 ! + ! D31 D(8,5,19,1) 180.0 estimate D2E/DX2 ! + ! D32 D(8,5,19,20) 0.0 estimate D2E/DX2 ! + ! D33 D(4,9,10,11) 0.0 estimate D2E/DX2 ! + ! D34 D(4,9,10,13) 180.0 estimate D2E/DX2 ! + ! D35 D(12,9,10,11) 180.0 estimate D2E/DX2 ! + ! D36 D(12,9,10,13) 0.0 estimate D2E/DX2 ! + ! D37 D(1,14,16,17) 0.0 estimate D2E/DX2 ! + ! D38 D(1,14,16,18) 180.0 estimate D2E/DX2 ! + ! D39 D(15,14,16,17) 180.0 estimate D2E/DX2 ! + ! D40 D(15,14,16,18) 0.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 100 maximum allowed number of steps= 120. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Sep 1 16:54:06 2014, MaxMem= 131072000 cpu: 0.0 + (Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.391558 + 3 6 0 1.199912 0.000000 2.091623 + 4 6 0 2.381427 0.000000 1.405722 + 5 6 0 2.381427 0.000000 0.014165 + 6 1 0 -0.949187 0.000000 1.937349 + 7 1 0 1.193861 0.000000 3.187592 + 8 1 0 3.330614 0.000000 -0.531626 + 9 6 0 3.669632 0.000000 2.146185 + 10 6 0 4.871380 0.000000 1.546808 + 11 1 0 4.930305 0.000000 0.444834 + 12 1 0 3.585803 0.000000 3.241279 + 13 1 0 5.787099 0.000000 2.100305 + 14 6 0 -1.288205 0.000000 -0.740463 + 15 1 0 -1.204377 0.000000 -1.835557 + 16 6 0 -2.489953 0.000000 -0.141086 + 17 1 0 -2.548878 0.000000 0.960888 + 18 1 0 -3.405672 0.000000 -0.694583 + 19 6 0 1.181515 0.000000 -0.685901 + 20 1 0 1.187566 0.000000 -1.781870 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391558 0.000000 + 3 C 2.411364 1.389201 0.000000 + 4 C 2.765366 2.381469 1.366177 0.000000 + 5 C 2.381469 2.751073 2.389940 1.391558 0.000000 + 6 H 2.157377 1.094918 2.154629 3.372776 3.845988 + 7 H 3.403828 2.156628 1.095985 2.141349 3.388356 + 8 H 3.372776 3.845988 3.379546 2.157377 1.094918 + 9 C 4.251154 3.746420 2.470323 1.485853 2.490981 + 10 C 5.111062 4.873853 3.711671 2.493947 2.923844 + 11 H 4.950332 5.020378 4.077714 2.723984 2.585006 + 12 H 4.833620 4.034781 2.648431 2.195403 3.444531 + 13 H 6.156443 5.830337 4.587195 3.475780 3.993818 + 14 C 1.485853 2.490981 3.769806 4.251154 3.746420 + 15 H 2.195403 3.444531 4.604709 4.833620 4.034781 + 16 C 2.493947 2.923844 4.312782 5.111062 4.873853 + 17 H 2.723984 2.585006 3.915608 4.950332 5.020378 + 18 H 3.475780 3.993818 5.382782 6.156443 5.830337 + 19 C 1.366177 2.389940 2.777585 2.411364 1.389201 + 20 H 2.141349 3.388356 3.873513 3.403828 2.156628 + 6 7 8 9 10 + 6 H 0.000000 + 7 H 2.481081 0.000000 + 8 H 4.940905 4.289324 0.000000 + 9 C 4.623538 2.685884 2.699186 0.000000 + 10 C 5.833654 4.026949 2.587247 1.342926 0.000000 + 11 H 6.065973 4.635055 1.874163 2.117520 1.103548 + 12 H 4.718726 2.392545 3.781526 1.098298 2.126955 + 13 H 6.738257 4.720173 3.600191 2.117963 1.070000 + 14 C 2.699186 4.646533 4.623538 5.736976 6.570548 + 15 H 3.781526 5.566289 4.718726 6.293666 6.953791 + 16 C 2.587247 4.964935 5.833654 6.570548 7.552364 + 17 H 1.874163 4.355032 6.065973 6.330466 7.443355 + 18 H 3.600191 6.018885 6.738257 7.624296 8.575163 + 19 C 3.379546 3.873513 2.154629 3.769806 4.312782 + 20 H 4.289324 4.969466 2.481081 4.646533 4.964935 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.102868 0.000000 + 13 H 1.864049 2.479420 0.000000 + 14 C 6.330466 6.293666 7.624296 0.000000 + 15 H 6.544807 6.979978 8.023200 1.098298 0.000000 + 16 C 7.443355 6.953791 8.575163 1.342926 2.126955 + 17 H 7.496966 6.544807 8.413488 2.117520 3.102868 + 18 H 8.413488 8.023200 9.608248 2.117963 2.479420 + 19 C 3.915608 4.604709 5.382782 2.470323 2.648431 + 20 H 4.355032 5.566289 6.018885 2.685884 2.392545 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.103548 0.000000 + 18 H 1.070000 1.864049 0.000000 + 19 C 3.711671 4.077714 4.587195 0.000000 + 20 H 4.026949 4.635055 4.720173 1.095985 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.205666 0.676891 0.000000 + 2 6 0 0.002200 1.375535 0.000000 + 3 6 0 -1.205666 0.689286 0.000000 + 4 6 0 -1.205666 -0.676891 0.000000 + 5 6 0 -0.002200 -1.375535 0.000000 + 6 1 0 0.006730 2.470443 0.000000 + 7 1 0 -2.150459 1.244759 0.000000 + 8 1 0 -0.006730 -2.470443 0.000000 + 9 6 0 -2.492798 -1.419218 0.000000 + 10 6 0 -2.577785 -2.759452 0.000000 + 11 1 0 -1.654345 -3.363669 0.000000 + 12 1 0 -3.397785 -0.796919 0.000000 + 13 1 0 -3.516212 -3.273509 0.000000 + 14 6 0 2.492798 1.419218 0.000000 + 15 1 0 3.397785 0.796919 0.000000 + 16 6 0 2.577785 2.759452 0.000000 + 17 1 0 1.654345 3.363669 0.000000 + 18 1 0 3.516212 3.273509 0.000000 + 19 6 0 1.205666 -0.689286 0.000000 + 20 1 0 2.150459 -1.244759 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6786942 0.7288286 0.6305967 + Leave Link 202 at Mon Sep 1 16:54:06 2014, MaxMem= 131072000 cpu: 0.0 + (Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of BG symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 25 symmetry adapted cartesian basis functions of BU symmetry. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 455.3072811810 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Mon Sep 1 16:54:07 2014, MaxMem= 131072000 cpu: 0.1 + (Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 60 RedAO= T EigKep= 1.64D-01 NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. + Leave Link 302 at Mon Sep 1 16:54:08 2014, MaxMem= 131072000 cpu: 0.5 + (Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Sep 1 16:54:08 2014, MaxMem= 131072000 cpu: 0.1 + (Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l401.exe) + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -382.192372226870 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Mon Sep 1 16:54:09 2014, MaxMem= 131072000 cpu: 0.4 + (Enter /usr/local/gaussian-2009-D.01_intel_sse2/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=2592849. + IVT= 30362 IEndB= 30362 NGot= 131072000 MDV= 130530974 + LenX= 130530974 LenY= 130526933 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.239086097332 + DIIS: error= 1.87D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.239086097332 IErMin= 1 ErrMin= 1.87D-02 + ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-02 BMatP= 4.00D-02 + IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.200 Goal= None Shift= 0.000 + GapD= 0.200 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.88D-03 MaxDP=1.03D-01 OVMax= 3.20D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -382.269194707684 Delta-E= -0.030108610353 Rises=F Damp=T + DIIS: error= 5.49D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.269194707684 IErMin= 2 ErrMin= 5.49D-03 + ErrMax= 5.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-03 BMatP= 4.00D-02 + IDIUse=3 WtCom= 9.45D-01 WtEn= 5.49D-02 + Coeff-Com: -0.245D+00 0.124D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.231D+00 0.123D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.97D-03 MaxDP=3.59D-02 DE=-3.01D-02 OVMax= 4.84D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -382.290603477485 Delta-E= -0.021408769801 Rises=F Damp=F + DIIS: error= 8.75D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.290603477485 IErMin= 2 ErrMin= 5.49D-03 + ErrMax= 8.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-03 BMatP= 3.16D-03 + IDIUse=3 WtCom= 9.13D-01 WtEn= 8.75D-02 + Coeff-Com: -0.182D+00 0.751D+00 0.432D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.166D+00 0.685D+00 0.481D+00 + Gap= 0.200 Goal= None Shift= 0.000 + RMSDP=1.45D-03 MaxDP=3.65D-02 DE=-2.14D-02 OVMax= 2.96D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -382.293999739011 Delta-E= -0.003396261526 Rises=F Damp=F + DIIS: error= 2.91D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.293999739011 IErMin= 4 ErrMin= 2.91D-03 + ErrMax= 2.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-04 BMatP= 2.96D-03 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02 + Coeff-Com: -0.905D-02 0.237D-01 0.247D+00 0.738D+00 + Coeff-En: 0.000D+00 0.000D+00 0.105D+00 0.895D+00 + Coeff: -0.879D-02 0.231D-01 0.243D+00 0.742D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=3.70D-04 MaxDP=9.30D-03 DE=-3.40D-03 OVMax= 8.01D-03 diff --git a/Jaguar/Jaguar8.3/stopiter_jaguar_dft.out b/Jaguar/Jaguar8.3/stopiter_jaguar_dft.out new file mode 100644 index 0000000..4a70f8d --- /dev/null +++ b/Jaguar/Jaguar8.3/stopiter_jaguar_dft.out @@ -0,0 +1,886 @@ +Job dvb_sp_ks started on silenziosa at Fri Apr 11 07:49:06 2014 +jobid: silenziosa-0-5347d6b1 + + +--------------------------------------------------------------------+ + | Jaguar version 8.3, release 13 | + | | + | Copyright Schrodinger, Inc. | + | All Rights Reserved. | + | | + | The following have contributed to Jaguar (listed alphabetically): | + | Mike Beachy, Art Bochevarov, Dale Braden, Yixiang Cao, | + | Chris Cortis, Rich Friesner, Bill Goddard, Hod Greeley, | + | Tom Hughes, Jean-Marc Langlois, Daniel Mainz, Rob Murphy, | + | Dean Philipp, Tom Pollard, Murco Ringnalda. | + | | + | Use of this program should be acknowledged in publications as: | + | | + | Jaguar, version 8.3, Schrodinger, Inc., New York, NY, 2014. | + | | + | A. D. Bochevarov, E. Harder, T. F. Hughes, J. R. Greenwood, | + | D. A. Braden, D. M. Philipp, D. Rinaldo, M. D. Halls, | + | J. Zhang, R. A. Friesner, "Jaguar: A High-Performance Quantum | + | Chemistry Software Program with Strengths in Life and Materials | + | Sciences", Int. J. Quantum Chem., 2013, 113(18), 2110-2142. | + +--------------------------------------------------------------------+ + + start of program pre + + Job name: dvb_sp_ks + Executables used: /usr/local/lib/schrodinger2014-1/jaguar-v83013/bin/Linux-x86_64 + Temporary files : /home/kml/dvb_sp_ks + + + basis set: sto-3g + net molecular charge: 0 + multiplicity: 1 + + number of basis functions.... 60 + + Basis set name for each atom + + Atom Basis + C1 sto-3g + C2 sto-3g + C3 sto-3g + C4 sto-3g + C5 sto-3g + H6 sto-3g + H7 sto-3g + H8 sto-3g + C9 sto-3g + C10 sto-3g + H11 sto-3g + H12 sto-3g + H13 sto-3g + C14 sto-3g + H15 sto-3g + C16 sto-3g + H17 sto-3g + H18 sto-3g + C19 sto-3g + H20 sto-3g + + Gaussian basis set information + + renorm mfac*renorm + atom fn prim L z coef coef coef + -------- ----- ---- --- ------------- ----------- ----------- ----------- + C1 1 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C1 1 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C1 1 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C1 2 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C1 2 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C1 3 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 4 Y 1.2153E+00 + 5 Z 1.2153E+00 + C1 3 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 4 Y 7.6421E-01 + 5 Z 7.6421E-01 + C1 2 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C1 3 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 4 Y 2.1757E-01 + 5 Z 2.1757E-01 + C2 6 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C2 6 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C2 6 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C2 7 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C2 7 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C2 8 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 9 Y 1.2153E+00 + 10 Z 1.2153E+00 + C2 8 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 9 Y 7.6421E-01 + 10 Z 7.6421E-01 + C2 7 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C2 8 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 9 Y 2.1757E-01 + 10 Z 2.1757E-01 + C3 11 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C3 11 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C3 11 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C3 12 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C3 12 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C3 13 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 14 Y 1.2153E+00 + 15 Z 1.2153E+00 + C3 13 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 14 Y 7.6421E-01 + 15 Z 7.6421E-01 + C3 12 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C3 13 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 14 Y 2.1757E-01 + 15 Z 2.1757E-01 + C4 16 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C4 16 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C4 16 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C4 17 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C4 17 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C4 18 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 19 Y 1.2153E+00 + 20 Z 1.2153E+00 + C4 18 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 19 Y 7.6421E-01 + 20 Z 7.6421E-01 + C4 17 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C4 18 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 19 Y 2.1757E-01 + 20 Z 2.1757E-01 + C5 21 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C5 21 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C5 21 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C5 22 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C5 22 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C5 23 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 24 Y 1.2153E+00 + 25 Z 1.2153E+00 + C5 23 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 24 Y 7.6421E-01 + 25 Z 7.6421E-01 + C5 22 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C5 23 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 24 Y 2.1757E-01 + 25 Z 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3.425251E+00 2.4050E-01 4.3157E-01 4.3157E-01 + H18 54 2 S 6.239137E-01 8.3424E-01 4.1739E-01 4.1739E-01 + H18 54 3 S 1.688554E-01 1.0000E+00 1.8774E-01 1.8774E-01 + C19 55 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C19 55 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C19 55 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C19 56 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C19 56 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C19 57 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 58 Y 1.2153E+00 + 59 Z 1.2153E+00 + C19 57 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 58 Y 7.6421E-01 + 59 Z 7.6421E-01 + C19 56 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C19 57 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 58 Y 2.1757E-01 + 59 Z 2.1757E-01 + H20 60 1 S 3.425251E+00 2.4050E-01 4.3157E-01 4.3157E-01 + H20 60 2 S 6.239137E-01 8.3424E-01 4.1739E-01 4.1739E-01 + H20 60 3 S 1.688554E-01 1.0000E+00 1.8774E-01 1.8774E-01 + + Effective Core Potential + + Atom Electrons represented by ECP + C1 0 + C2 0 + C3 0 + C4 0 + C5 0 + H6 0 + H7 0 + H8 0 + C9 0 + C10 0 + H11 0 + H12 0 + H13 0 + C14 0 + H15 0 + C16 0 + H17 0 + H18 0 + C19 0 + H20 0 + + no dealiasing set available for atom 1 + switch to all-analytic calculation + + Input geometry: + angstroms + atom x y z + C1 -0.0758150000 0.0000000000 0.0269380000 + C2 -0.0045600000 0.0000000000 1.4463040000 + C3 1.2336810000 0.0000000000 2.1042190000 + C4 2.4572420000 0.0000000000 1.3787840000 + C5 2.3859860000 0.0000000000 -0.0405820000 + H6 -0.9288540000 0.0000000000 2.0382910000 + H7 1.2652340000 0.0000000000 3.2024280000 + H8 3.3102810000 0.0000000000 -0.6325690000 + C9 3.7520430000 0.0000000000 2.1313240000 + C10 4.9872240000 0.0000000000 1.6008690000 + H11 5.1663340000 0.0000000000 0.5196130000 + H12 3.6421500000 0.0000000000 3.2262300000 + H13 5.8793430000 0.0000000000 2.2379240000 + C14 -1.3706160000 0.0000000000 -0.7256020000 + H15 -1.2607230000 0.0000000000 -1.8205080000 + C16 -2.6057970000 0.0000000000 -0.1951460000 + H17 -2.7849070000 0.0000000000 0.8861090000 + H18 -3.4979160000 0.0000000000 -0.8322020000 + C19 1.1477460000 0.0000000000 -0.6984970000 + H20 1.1161930000 0.0000000000 -1.7967060000 + + principal moments of inertia: + amu*angstrom^2: 109.23592 737.84463 847.08055 + g*cm^2: 1.81390497E-38 1.22521968E-37 1.40661017E-37 + + rotational constants: + cm^(-1): 0.15432312 0.02284713 0.01990086 + GHz: 4.62649088 0.68493960 0.59661269 + + Molecular weight: 130.08 amu + + Stoichiometry: C10H10 + Molecular Point Group: C2h + Molecule translated to center of mass + Molecule reoriented along symmetry axes + Point Group used: C2h + + + Symmetrized geometry: + angstroms + atom x y z + C1 1.2665285000 0.6759230000 0.0000000000 + C2 1.1952730000 -0.7434430000 0.0000000000 + C3 -0.0429675000 -1.4013580000 0.0000000000 + C4 -1.2665285000 -0.6759230000 0.0000000000 + C5 -1.1952730000 0.7434430000 0.0000000000 + H6 2.1195675000 -1.3354300000 0.0000000000 + H7 -0.0745205000 -2.4995670000 0.0000000000 + H8 -2.1195675000 1.3354300000 0.0000000000 + C9 -2.5613295000 -1.4284630000 0.0000000000 + C10 -3.7965105000 -0.8980075000 0.0000000000 + H11 -3.9756205000 0.1832480000 0.0000000000 + H12 -2.4514365000 -2.5233690000 0.0000000000 + H13 -4.6886295000 -1.5350630000 0.0000000000 + C14 2.5613295000 1.4284630000 0.0000000000 + H15 2.4514365000 2.5233690000 0.0000000000 + C16 3.7965105000 0.8980075000 0.0000000000 + H17 3.9756205000 -0.1832480000 0.0000000000 + H18 4.6886295000 1.5350630000 0.0000000000 + C19 0.0429675000 1.4013580000 0.0000000000 + H20 0.0745205000 2.4995670000 0.0000000000 + + nuclear repulsion energy....... 445.899321568 hartrees + + Non-default options chosen: + SCF calculation type: DFT(b3lyp) + DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) + Include all virtuals in output + Mulliken populations computed by atom + + Non-default print settings: + 1= 2 18= 2 102= 8 + + Temporary integer options set: + 73= 2 + + Peak memory usage: 479 Mb + + end of program pre + + Time(pre) user: 0.0 user+sys: 0.0 wallclock: 0.2 + + start of program onee + + + overlap matrix: + + 1 2 3 4 5 + 1 1.000000E+00 + 2 2.483624E-01 1.000000E+00 + 3 0.000000E+00 0.000000E+00 1.000000E+00 + 4 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 + 5 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 + 6 5.850666E-07 3.564737E-02 -2.965142E-03 -5.906382E-02 0.000000E+00 + 7 3.564737E-02 3.541460E-01 -1.906289E-02 -3.797211E-01 0.000000E+00 + 8 2.965142E-03 1.906289E-02 2.036441E-01 -2.663556E-02 0.000000E+00 + 9 5.906382E-02 3.797211E-01 -2.663556E-02 -3.255829E-01 0.000000E+00 + 10 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.049812E-01 + 11 0.000000E+00 1.593342E-03 -1.987345E-03 -3.152566E-03 0.000000E+00 + 12 1.593342E-03 5.633000E-02 -4.462557E-02 -7.079048E-02 0.000000E+00 + 13 1.987345E-03 4.462557E-02 -1.554861E-02 -6.174136E-02 0.000000E+00 + 14 3.152566E-03 7.079048E-02 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1.057536E-01 2.483624E-01 1.000000E+00 + 50 0.000000E+00 -8.603791E-02 0.000000E+00 0.000000E+00 1.000000E+00 + 51 0.000000E+00 1.039666E-01 0.000000E+00 0.000000E+00 0.000000E+00 + 52 2.354730E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + 53 0.000000E+00 1.455418E-02 6.141061E-02 4.873131E-01 7.602612E-02 + 54 0.000000E+00 5.478315E-02 6.137647E-02 4.871765E-01 3.785249E-01 + 55 0.000000E+00 1.326212E-03 0.000000E+00 2.969516E-06 -1.057736E-05 + 56 0.000000E+00 3.644478E-02 2.969516E-06 1.733922E-03 -3.391797E-03 + 57 0.000000E+00 4.762268E-02 1.057736E-05 3.391797E-03 -6.251224E-03 + 58 0.000000E+00 2.218553E-02 -1.418425E-06 -4.548404E-04 9.159679E-04 + 59 2.009216E-02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + 60 0.000000E+00 6.214084E-02 5.752357E-06 1.170426E-03 -1.989974E-03 + + 51 52 53 54 55 + 51 1.000000E+00 + 52 0.000000E+00 1.000000E+00 + 53 -4.589563E-01 0.000000E+00 1.000000E+00 + 54 2.703018E-01 0.000000E+00 1.492778E-01 1.000000E+00 + 55 1.418425E-06 0.000000E+00 2.326393E-06 2.837745E-07 1.000000E+00 + 56 4.548404E-04 0.000000E+00 6.772238E-04 1.918596E-04 2.483624E-01 + 57 9.159679E-04 0.000000E+00 1.201564E-03 3.942908E-04 0.000000E+00 + 58 4.564236E-04 0.000000E+00 -4.841529E-04 1.134793E-05 0.000000E+00 + 59 0.000000E+00 5.792550E-04 0.000000E+00 0.000000E+00 0.000000E+00 + 60 8.562791E-04 0.000000E+00 2.381114E-04 2.529067E-04 6.102870E-02 + + 56 57 58 59 60 + 56 1.000000E+00 + 57 0.000000E+00 1.000000E+00 + 58 0.000000E+00 0.000000E+00 1.000000E+00 + 59 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 + 60 4.857813E-01 1.333401E-02 4.640930E-01 0.000000E+00 1.000000E+00 + + smallest eigenvalue of S: 1.814E-01 + number of canonical orbitals..... 60 + Peak memory usage: 621 Mb + + end of program onee + + Time(onee) user: 0.0 user+sys: 0.0 wallclock: 0.1 + + start of program hfig + + initial wavefunction generated automatically from atomic wavefunctions + + Irreducible Total no No of occupied orbitals + representation orbitals Shell_1 Shell_2 ... + Ag 25 15 + Bg 5 3 + Au 5 2 + Bu 25 15 + ------------------------ + Orbital occupation/shell 1.000 + + Peak memory usage: 561 Mb + + end of program hfig + + Time(hfig) user: 0.0 user+sys: 0.0 wallclock: 0.3 + + start of program probe + + Peak memory usage: 560 Mb + + end of program probe + + Time(probe) user: 0.0 user+sys: 0.0 wallclock: 0.1 + + start of program grid + + + grid grid set grid # grid sym + ------ -------- ------ -------- + coarse 0 0 1 + medium 0 0 1 + fine 0 0 1 + ultrafine 0 0 1 + charge 0 0 1 + gradient 0 0 1 + density 0 0 1 + DFT-fine -11 1 4 + DFT-med. -10 2 4 + DFT-grad -12 3 4 + DFT-der2 0 0 1 + DFT-cphf 0 0 1 + LMP2-enrg 0 0 1 + LMP2-grad 0 0 1 + DFT-cphf2 0 0 1 + PBF-dens 0 0 1 + plotting 0 0 1 + + + number of gridpoints: + atom C1 C2 C3 C4 C5 H6 H7 + grid # 1 2430 2430 0 0 0 2430 0 + grid # 2 756 756 0 0 0 756 0 + grid # 3 3001 3001 0 0 0 3001 0 + + number of gridpoints: + atom H8 C9 C10 H11 H12 H13 C14 + grid # 1 0 0 0 0 0 0 2430 + grid # 2 0 0 0 0 0 0 756 + grid # 3 0 0 0 0 0 0 3001 + + number of gridpoints: + atom H15 C16 H17 H18 C19 H20 total + grid # 1 2430 2430 2430 2430 2430 2430 24300 + grid # 2 756 756 756 756 756 756 7560 + grid # 3 3001 3001 3001 3001 3001 3001 30010 + + Peak memory usage: 602 Mb + + end of program grid + + Time(grid) user: 0.0 user+sys: 0.0 wallclock: 0.5 + + start of program scf + + number of electrons.......... 70 + number of alpha electrons.... 35 + number of beta electrons..... 35 + number of orbitals, total.... 60 + number of doubly-occ'd orbs.. 35 + number of open shell orbs.... 0 + number of occupied orbitals.. 35 + number of virtual orbitals... 25 + number of hamiltonians....... 1 + number of shells............. 1 + SCF type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) + + i u d i g + t p i c r RMS maximum + e d i u i energy density DIIS + r t s t d total energy change change error + +etot 1 N N 0 N -382.08751565837 2.3E-03 1.4E-01 +etot 2 Y Y 0 N -382.27485685964 1.9E-01 1.4E-03 5.7E-02 +etot 3 N Y 0 N -382.30454636303 3.0E-02 4.8E-04 1.1E-02 +etot 4 Y Y 0 N -382.30787805501 3.3E-03 1.3E-04 5.1E-03 diff --git a/Jaguar/Jaguar8.3/stopiter_jaguar_hf.out b/Jaguar/Jaguar8.3/stopiter_jaguar_hf.out new file mode 100644 index 0000000..1c151ff --- /dev/null +++ b/Jaguar/Jaguar8.3/stopiter_jaguar_hf.out @@ -0,0 +1,835 @@ +Job dvb_sp_hf started on silenziosa at Fri Apr 11 07:49:02 2014 +jobid: silenziosa-0-5347d6ad + + +--------------------------------------------------------------------+ + | Jaguar version 8.3, release 13 | + | | + | Copyright Schrodinger, Inc. | + | All Rights Reserved. | + | | + | The following have contributed to Jaguar (listed alphabetically): | + | Mike Beachy, Art Bochevarov, Dale Braden, Yixiang Cao, | + | Chris Cortis, Rich Friesner, Bill Goddard, Hod Greeley, | + | Tom Hughes, Jean-Marc Langlois, Daniel Mainz, Rob Murphy, | + | Dean Philipp, Tom Pollard, Murco Ringnalda. | + | | + | Use of this program should be acknowledged in publications as: | + | | + | Jaguar, version 8.3, Schrodinger, Inc., New York, NY, 2014. | + | | + | A. D. Bochevarov, E. Harder, T. F. Hughes, J. R. Greenwood, | + | D. A. Braden, D. M. Philipp, D. Rinaldo, M. D. Halls, | + | J. Zhang, R. A. Friesner, "Jaguar: A High-Performance Quantum | + | Chemistry Software Program with Strengths in Life and Materials | + | Sciences", Int. J. Quantum Chem., 2013, 113(18), 2110-2142. | + +--------------------------------------------------------------------+ + + start of program pre + + Job name: dvb_sp_hf + Executables used: /usr/local/lib/schrodinger2014-1/jaguar-v83013/bin/Linux-x86_64 + Temporary files : /home/kml/dvb_sp_hf + + + basis set: sto-3g + net molecular charge: 0 + multiplicity: 1 + + number of basis functions.... 60 + + Basis set name for each atom + + Atom Basis + C1 sto-3g + C2 sto-3g + C3 sto-3g + C4 sto-3g + C5 sto-3g + H6 sto-3g + H7 sto-3g + H8 sto-3g + C9 sto-3g + C10 sto-3g + H11 sto-3g + H12 sto-3g + H13 sto-3g + C14 sto-3g + H15 sto-3g + C16 sto-3g + H17 sto-3g + H18 sto-3g + C19 sto-3g + H20 sto-3g + + Gaussian basis set information + + renorm mfac*renorm + atom fn prim L z coef coef coef + -------- ----- ---- --- ------------- ----------- ----------- ----------- + C1 1 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C1 1 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C1 1 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C1 2 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C1 2 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C1 3 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 4 Y 1.2153E+00 + 5 Z 1.2153E+00 + C1 3 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 4 Y 7.6421E-01 + 5 Z 7.6421E-01 + C1 2 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C1 3 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 4 Y 2.1757E-01 + 5 Z 2.1757E-01 + C2 6 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C2 6 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C2 6 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C2 7 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C2 7 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C2 8 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 9 Y 1.2153E+00 + 10 Z 1.2153E+00 + C2 8 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 9 Y 7.6421E-01 + 10 Z 7.6421E-01 + C2 7 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C2 8 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 9 Y 2.1757E-01 + 10 Z 2.1757E-01 + C3 11 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C3 11 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C3 11 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C3 12 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C3 12 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C3 13 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 14 Y 1.2153E+00 + 15 Z 1.2153E+00 + C3 13 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 14 Y 7.6421E-01 + 15 Z 7.6421E-01 + C3 12 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C3 13 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 14 Y 2.1757E-01 + 15 Z 2.1757E-01 + C4 16 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C4 16 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C4 16 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C4 17 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C4 17 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C4 18 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 19 Y 1.2153E+00 + 20 Z 1.2153E+00 + C4 18 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 19 Y 7.6421E-01 + 20 Z 7.6421E-01 + C4 17 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C4 18 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 19 Y 2.1757E-01 + 20 Z 2.1757E-01 + C5 21 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C5 21 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C5 21 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C5 22 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C5 22 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C5 23 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 24 Y 1.2153E+00 + 25 Z 1.2153E+00 + C5 23 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 24 Y 7.6421E-01 + 25 Z 7.6421E-01 + C5 22 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C5 23 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 24 Y 2.1757E-01 + 25 Z 2.1757E-01 + H6 26 1 S 3.425251E+00 2.4050E-01 4.3157E-01 4.3157E-01 + H6 26 2 S 6.239137E-01 8.3424E-01 4.1739E-01 4.1739E-01 + H6 26 3 S 1.688554E-01 1.0000E+00 1.8774E-01 1.8774E-01 + H7 27 1 S 3.425251E+00 2.4050E-01 4.3157E-01 4.3157E-01 + H7 27 2 S 6.239137E-01 8.3424E-01 4.1739E-01 4.1739E-01 + H7 27 3 S 1.688554E-01 1.0000E+00 1.8774E-01 1.8774E-01 + H8 28 1 S 3.425251E+00 2.4050E-01 4.3157E-01 4.3157E-01 + H8 28 2 S 6.239137E-01 8.3424E-01 4.1739E-01 4.1739E-01 + H8 28 3 S 1.688554E-01 1.0000E+00 1.8774E-01 1.8774E-01 + C9 29 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C9 29 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C9 29 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C9 30 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C9 30 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C9 31 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 32 Y 1.2153E+00 + 33 Z 1.2153E+00 + C9 31 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 32 Y 7.6421E-01 + 33 Z 7.6421E-01 + C9 30 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C9 31 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 32 Y 2.1757E-01 + 33 Z 2.1757E-01 + C10 34 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C10 34 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C10 34 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C10 35 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C10 35 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C10 36 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 37 Y 1.2153E+00 + 38 Z 1.2153E+00 + C10 36 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 37 Y 7.6421E-01 + 38 Z 7.6421E-01 + C10 35 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C10 36 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 37 Y 2.1757E-01 + 38 Z 2.1757E-01 + H11 39 1 S 3.425251E+00 2.4050E-01 4.3157E-01 4.3157E-01 + H11 39 2 S 6.239137E-01 8.3424E-01 4.1739E-01 4.1739E-01 + H11 39 3 S 1.688554E-01 1.0000E+00 1.8774E-01 1.8774E-01 + H12 40 1 S 3.425251E+00 2.4050E-01 4.3157E-01 4.3157E-01 + H12 40 2 S 6.239137E-01 8.3424E-01 4.1739E-01 4.1739E-01 + H12 40 3 S 1.688554E-01 1.0000E+00 1.8774E-01 1.8774E-01 + H13 41 1 S 3.425251E+00 2.4050E-01 4.3157E-01 4.3157E-01 + H13 41 2 S 6.239137E-01 8.3424E-01 4.1739E-01 4.1739E-01 + H13 41 3 S 1.688554E-01 1.0000E+00 1.8774E-01 1.8774E-01 + C14 42 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C14 42 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C14 42 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C14 43 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C14 43 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C14 44 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 45 Y 1.2153E+00 + 46 Z 1.2153E+00 + C14 44 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 45 Y 7.6421E-01 + 46 Z 7.6421E-01 + C14 43 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C14 44 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 45 Y 2.1757E-01 + 46 Z 2.1757E-01 + H15 47 1 S 3.425251E+00 2.4050E-01 4.3157E-01 4.3157E-01 + H15 47 2 S 6.239137E-01 8.3424E-01 4.1739E-01 4.1739E-01 + H15 47 3 S 1.688554E-01 1.0000E+00 1.8774E-01 1.8774E-01 + C16 48 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C16 48 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C16 48 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C16 49 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C16 49 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C16 50 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 51 Y 1.2153E+00 + 52 Z 1.2153E+00 + C16 50 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 51 Y 7.6421E-01 + 52 Z 7.6421E-01 + C16 49 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C16 50 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 51 Y 2.1757E-01 + 52 Z 2.1757E-01 + H17 53 1 S 3.425251E+00 2.4050E-01 4.3157E-01 4.3157E-01 + H17 53 2 S 6.239137E-01 8.3424E-01 4.1739E-01 4.1739E-01 + H17 53 3 S 1.688554E-01 1.0000E+00 1.8774E-01 1.8774E-01 + H18 54 1 S 3.425251E+00 2.4050E-01 4.3157E-01 4.3157E-01 + H18 54 2 S 6.239137E-01 8.3424E-01 4.1739E-01 4.1739E-01 + H18 54 3 S 1.688554E-01 1.0000E+00 1.8774E-01 1.8774E-01 + C19 55 1 S 7.161684E+01 1.5433E-01 2.7078E+00 2.7078E+00 + C19 55 2 S 1.304510E+01 5.3533E-01 2.6189E+00 2.6189E+00 + C19 55 3 S 3.530512E+00 4.4463E-01 8.1619E-01 8.1619E-01 + C19 56 4 S 2.941249E+00 -2.9565E-01 -4.7324E-01 -4.7324E-01 + C19 56 5 S 6.834831E-01 1.1815E+00 6.3299E-01 6.3299E-01 + C19 57 6 X 2.941249E+00 2.2135E-01 1.2153E+00 1.2153E+00 + 58 Y 1.2153E+00 + 59 Z 1.2153E+00 + C19 57 7 X 6.834831E-01 8.6271E-01 7.6421E-01 7.6421E-01 + 58 Y 7.6421E-01 + 59 Z 7.6421E-01 + C19 56 8 S 2.222899E-01 1.0000E+00 2.3073E-01 2.3073E-01 + C19 57 9 X 2.222899E-01 1.0000E+00 2.1757E-01 2.1757E-01 + 58 Y 2.1757E-01 + 59 Z 2.1757E-01 + H20 60 1 S 3.425251E+00 2.4050E-01 4.3157E-01 4.3157E-01 + H20 60 2 S 6.239137E-01 8.3424E-01 4.1739E-01 4.1739E-01 + H20 60 3 S 1.688554E-01 1.0000E+00 1.8774E-01 1.8774E-01 + + Effective Core Potential + + Atom Electrons represented by ECP + C1 0 + C2 0 + C3 0 + C4 0 + C5 0 + H6 0 + H7 0 + H8 0 + C9 0 + C10 0 + H11 0 + H12 0 + H13 0 + C14 0 + H15 0 + C16 0 + H17 0 + H18 0 + C19 0 + H20 0 + + no dealiasing set available for atom 1 + switch to all-analytic calculation + + Input geometry: + angstroms + atom x y z + C1 -0.0758150000 0.0000000000 0.0269380000 + C2 -0.0045600000 0.0000000000 1.4463040000 + C3 1.2336810000 0.0000000000 2.1042190000 + C4 2.4572420000 0.0000000000 1.3787840000 + C5 2.3859860000 0.0000000000 -0.0405820000 + H6 -0.9288540000 0.0000000000 2.0382910000 + H7 1.2652340000 0.0000000000 3.2024280000 + H8 3.3102810000 0.0000000000 -0.6325690000 + C9 3.7520430000 0.0000000000 2.1313240000 + C10 4.9872240000 0.0000000000 1.6008690000 + H11 5.1663340000 0.0000000000 0.5196130000 + H12 3.6421500000 0.0000000000 3.2262300000 + H13 5.8793430000 0.0000000000 2.2379240000 + C14 -1.3706160000 0.0000000000 -0.7256020000 + H15 -1.2607230000 0.0000000000 -1.8205080000 + C16 -2.6057970000 0.0000000000 -0.1951460000 + H17 -2.7849070000 0.0000000000 0.8861090000 + H18 -3.4979160000 0.0000000000 -0.8322020000 + C19 1.1477460000 0.0000000000 -0.6984970000 + H20 1.1161930000 0.0000000000 -1.7967060000 + + principal moments of inertia: + amu*angstrom^2: 109.23592 737.84463 847.08055 + g*cm^2: 1.81390497E-38 1.22521968E-37 1.40661017E-37 + + rotational constants: + cm^(-1): 0.15432312 0.02284713 0.01990086 + GHz: 4.62649088 0.68493960 0.59661269 + + Molecular weight: 130.08 amu + + Stoichiometry: C10H10 + Molecular Point Group: C2h + Molecule translated to center of mass + Molecule reoriented along symmetry axes + Point Group used: C2h + + + Symmetrized geometry: + angstroms + atom x y z + C1 1.2665285000 0.6759230000 0.0000000000 + C2 1.1952730000 -0.7434430000 0.0000000000 + C3 -0.0429675000 -1.4013580000 0.0000000000 + C4 -1.2665285000 -0.6759230000 0.0000000000 + C5 -1.1952730000 0.7434430000 0.0000000000 + H6 2.1195675000 -1.3354300000 0.0000000000 + H7 -0.0745205000 -2.4995670000 0.0000000000 + H8 -2.1195675000 1.3354300000 0.0000000000 + C9 -2.5613295000 -1.4284630000 0.0000000000 + C10 -3.7965105000 -0.8980075000 0.0000000000 + H11 -3.9756205000 0.1832480000 0.0000000000 + H12 -2.4514365000 -2.5233690000 0.0000000000 + H13 -4.6886295000 -1.5350630000 0.0000000000 + C14 2.5613295000 1.4284630000 0.0000000000 + H15 2.4514365000 2.5233690000 0.0000000000 + C16 3.7965105000 0.8980075000 0.0000000000 + H17 3.9756205000 -0.1832480000 0.0000000000 + H18 4.6886295000 1.5350630000 0.0000000000 + C19 0.0429675000 1.4013580000 0.0000000000 + H20 0.0745205000 2.4995670000 0.0000000000 + + nuclear repulsion energy....... 445.899321568 hartrees + + Non-default options chosen: + Include all virtuals in output + Mulliken populations computed by atom + + Non-default print settings: + 1= 2 18= 2 102= 8 + + Temporary integer options set: + 73= 2 + + Peak memory usage: 479 Mb + + end of program pre + + Time(pre) user: 0.0 user+sys: 0.0 wallclock: 0.4 + + start of program onee + + + overlap matrix: + + 1 2 3 4 5 + 1 1.000000E+00 + 2 2.483624E-01 1.000000E+00 + 3 0.000000E+00 0.000000E+00 1.000000E+00 + 4 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 + 5 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 + 6 5.850666E-07 3.564737E-02 -2.965142E-03 -5.906382E-02 0.000000E+00 + 7 3.564737E-02 3.541460E-01 -1.906289E-02 -3.797211E-01 0.000000E+00 + 8 2.965142E-03 1.906289E-02 2.036441E-01 -2.663556E-02 0.000000E+00 + 9 5.906382E-02 3.797211E-01 -2.663556E-02 -3.255829E-01 0.000000E+00 + 10 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.049812E-01 + 11 0.000000E+00 1.593342E-03 -1.987345E-03 -3.152566E-03 0.000000E+00 + 12 1.593342E-03 5.633000E-02 -4.462557E-02 -7.079048E-02 0.000000E+00 + 13 1.987345E-03 4.462557E-02 -1.554861E-02 -6.174136E-02 0.000000E+00 + 14 3.152566E-03 7.079048E-02 -6.174136E-02 -7.456913E-02 0.000000E+00 + 15 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 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0.000000E+00 0.000000E+00 0.000000E+00 + 52 2.354730E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + 53 0.000000E+00 1.455418E-02 6.141061E-02 4.873131E-01 7.602612E-02 + 54 0.000000E+00 5.478315E-02 6.137647E-02 4.871765E-01 3.785249E-01 + 55 0.000000E+00 1.326212E-03 0.000000E+00 2.969516E-06 -1.057736E-05 + 56 0.000000E+00 3.644478E-02 2.969516E-06 1.733922E-03 -3.391797E-03 + 57 0.000000E+00 4.762268E-02 1.057736E-05 3.391797E-03 -6.251224E-03 + 58 0.000000E+00 2.218553E-02 -1.418425E-06 -4.548404E-04 9.159679E-04 + 59 2.009216E-02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 + 60 0.000000E+00 6.214084E-02 5.752357E-06 1.170426E-03 -1.989974E-03 + + 51 52 53 54 55 + 51 1.000000E+00 + 52 0.000000E+00 1.000000E+00 + 53 -4.589563E-01 0.000000E+00 1.000000E+00 + 54 2.703018E-01 0.000000E+00 1.492778E-01 1.000000E+00 + 55 1.418425E-06 0.000000E+00 2.326393E-06 2.837745E-07 1.000000E+00 + 56 4.548404E-04 0.000000E+00 6.772238E-04 1.918596E-04 2.483624E-01 + 57 9.159679E-04 0.000000E+00 1.201564E-03 3.942908E-04 0.000000E+00 + 58 4.564236E-04 0.000000E+00 -4.841529E-04 1.134793E-05 0.000000E+00 + 59 0.000000E+00 5.792550E-04 0.000000E+00 0.000000E+00 0.000000E+00 + 60 8.562791E-04 0.000000E+00 2.381114E-04 2.529067E-04 6.102870E-02 + + 56 57 58 59 60 + 56 1.000000E+00 + 57 0.000000E+00 1.000000E+00 + 58 0.000000E+00 0.000000E+00 1.000000E+00 + 59 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 + 60 4.857813E-01 1.333401E-02 4.640930E-01 0.000000E+00 1.000000E+00 + + smallest eigenvalue of S: 1.814E-01 + number of canonical orbitals..... 60 + Peak memory usage: 621 Mb + + end of program onee + + Time(onee) user: 0.0 user+sys: 0.0 wallclock: 0.2 + + start of program hfig + + initial wavefunction generated automatically from atomic wavefunctions + + Irreducible Total no No of occupied orbitals + representation orbitals Shell_1 Shell_2 ... + Ag 25 15 + Bg 5 3 + Au 5 2 + Bu 25 15 + ------------------------ + Orbital occupation/shell 1.000 + + Peak memory usage: 561 Mb + + end of program hfig + + Time(hfig) user: 0.0 user+sys: 0.0 wallclock: 0.4 + + start of program probe + + Peak memory usage: 560 Mb + + end of program probe + + Time(probe) user: 0.0 user+sys: 0.0 wallclock: 0.1 + + start of program scf + + number of electrons.......... 70 + number of alpha electrons.... 35 + number of beta electrons..... 35 + number of orbitals, total.... 60 + number of doubly-occ'd orbs.. 35 + number of open shell orbs.... 0 + number of occupied orbitals.. 35 + number of virtual orbitals... 25 + number of hamiltonians....... 1 + number of shells............. 1 + SCF type: HF + + i u d i g + t p i c r RMS maximum + e d i u i energy density DIIS + r t s t d total energy change change error + +etot 1 N N 0 N -379.56012536875 2.9E-03 1.1E-01 +etot 2 Y Y 0 N -379.75996797048 2.0E-01 7.2E-04 1.8E-02 +etot 3 N Y 0 N -379.76876504034 8.8E-03 1.7E-04 3.4E-03 diff --git a/Molpro/Molpro2012/stopiter_molpro_dft.out b/Molpro/Molpro2012/stopiter_molpro_dft.out new file mode 100644 index 0000000..f2dcdb1 --- /dev/null +++ b/Molpro/Molpro2012/stopiter_molpro_dft.out @@ -0,0 +1,481 @@ + + Primary working directories : /lustre/scratch/tmp/pbs.6489173.nova + Secondary working directories : /lustre/scratch/tmp/pbs.6489173.nova + Wavefunction directory : /home/langner/wfu/ + Main file repository : /lustre/scratch/tmp/pbs.6489173.nova/ + + SHA1 : c18f7d37f9f045f75d4f3096db241dde02ddca0a + ARCHNAME : Linux/x86_64 + FC : /usr/local/intel/13.1-5/composer_xe_2013.5.192/bin/intel64/ifort + FCVERSION : 13.1.3 + BLASLIB : -L/usr/local/intel/13.1-5/composer_xe_2013.5.192/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core + id : dmwwroc + + Nodes nprocs + wn719 1 + + Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=6; mindgr=1; noblas=0; minvec=7 + default implementation of scratch files=df + + ***,divinylbenzene sp dft + gprint,basis,orbital + basis=sto-3g + symmetry,nosym + geometry={angstrom; + q1 + c 1 cxx2 + c 1 cxx3 2 60.000 + c 1 cxx4 3 60.000 2 180.000 + c 1 cxx2 4 60.000 3 180.000 + c 1 cxx3 5 60.000 4 180.000 + c 1 cxx4 6 60.000 5 180.000 + c 2 cc8 3 ccc8 4 180.000 + c 5 cc8 6 ccc8 7 180.000 + h 7 hc10 2 hcc10 1 180.000 + h 4 hc10 5 hcc10 1 180.000 + h 3 hc12 2 hcc12 1 180.000 + h 6 hc12 5 hcc12 1 180.000 + c 8 cc14 2 ccc14 3 180.000 + c 9 cc14 5 ccc14 6 180.000 + h 8 hc16 2 hcc16 3 0.000 + h 9 hc16 5 hcc16 6 0.000 + h 15 hc18 9 hcc18 5 180.000 + h 14 hc18 8 hcc18 2 180.000 + h 15 hc20 9 hcc20 5 0.000 + h 14 hc20 8 hcc20 2 0.000 + } + cxx2= 1.430000 + cxx3= 1.403000 + cxx4= 1.409000 + cc8= 1.450000 + ccc8= 120.000 + hc10= 1.097000 + hcc10= 120.000 + hc12= 1.098720 + hcc12= 120.000 + cc14= 1.342300 + ccc14= 120.000 + hc16= 1.100000 + hcc16= 120.000 + hc18= 1.096600 + hcc18= 109.471 + hc20= 1.095900 + hcc20= 126.000 + + ks,b3lyp; + orbprint,10 + pop + {matrop + load,s + print,s} + + Variables initialized (774), CPU time= 0.01 sec + Commands initialized (547), CPU time= 0.01 sec, 516 directives. + Default parameters read. Elapsed time= 0.21 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2012.1 linked 19 Sep 2013 14:11:18 + + + ********************************************************************************************************************************** + LABEL * divinylbenzene sp dft + Linux-2.6.18-348.3.1.el5/wn719(x86_64) 64 bit serial version DATE: 21-Mar-14 TIME: 05:55:10 + ********************************************************************************************************************************** + + SHA1: c18f7d37f9f045f75d4f3096db241dde02ddca0a + ********************************************************************************************************************************** + + + Variable memory set to 8000000 words, buffer space 230000 words + + SETTING BASIS = STO-3G + ZSYMEL=NOSYM + + SETTING CXX2 = 1.43000000 + SETTING CXX3 = 1.40300000 + SETTING CXX4 = 1.40900000 + SETTING CC8 = 1.45000000 + SETTING CCC8 = 120.00000000 + SETTING HC10 = 1.09700000 + SETTING HCC10 = 120.00000000 + SETTING HC12 = 1.09872000 + SETTING HCC12 = 120.00000000 + SETTING CC14 = 1.34230000 + SETTING CCC14 = 120.00000000 + SETTING HC16 = 1.10000000 + SETTING HCC16 = 120.00000000 + SETTING HC18 = 1.09660000 + SETTING HCC18 = 109.47100000 + SETTING HC20 = 1.09590000 + SETTING HCC20 = 126.00000000 + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S STO-3G selected for orbital group 1 + Library entry C P STO-3G selected for orbital group 1 + Library entry H S STO-3G selected for orbital group 2 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + Orientation using atomic masses + Molecule type: Asymmetric top + Rotational constants: 4.5175466 0.7291342 0.6278060 GHz (calculated with average atomic masses) + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -2.651107280 0.523546276 0.000000000 + 2 C 6.00 -0.855682112 2.509407165 0.000000000 + 3 C 6.00 1.752833457 2.004280937 0.000000000 + 4 C 6.00 2.651107280 -0.523546276 0.000000000 + 5 C 6.00 0.855682112 -2.509407165 0.000000000 + 6 C 6.00 -1.752833457 -2.004280937 0.000000000 + 7 C 6.00 -5.330164754 1.098711387 0.000000000 + 8 C 6.00 5.330164754 -1.098711387 0.000000000 + 9 H 1.00 -3.097427693 -3.582101561 0.000000000 + 10 H 1.00 3.097427693 3.582101561 0.000000000 + 11 H 1.00 -1.493258825 4.485371268 0.000000000 + 12 H 1.00 1.493258825 -4.485371268 0.000000000 + 13 C 6.00 -7.031309065 -0.782868538 0.000000000 + 14 C 6.00 7.031309065 0.782868538 0.000000000 + 15 H 1.00 -5.968484239 3.076977473 0.000000000 + 16 H 1.00 5.968484239 -3.076977473 0.000000000 + 17 H 1.00 8.943815173 -0.015027805 0.000000000 + 18 H 1.00 -8.943815173 0.015027805 0.000000000 + 19 H 1.00 6.604866888 2.809438193 0.000000000 + 20 H 1.00 -6.604866888 -2.809438193 0.000000000 + + Bond lengths in Bohr (Angstrom) + + 1- 2 2.677161745 1- 6 2.682686392 1- 7 2.740102891 2- 3 2.656973085 2-11 2.076279895 + ( 1.416692980) ( 1.419616498) ( 1.450000000) ( 1.406009602) ( 1.098720000) + + 3- 4 2.682686392 3-10 2.073029566 4- 5 2.677161745 4- 8 2.740102891 5- 6 2.656973085 + ( 1.419616498) ( 1.097000000) ( 1.416692980) ( 1.450000000) ( 1.406009602) + + 5-12 2.076279895 6- 9 2.073029566 7-13 2.536579386 7-15 2.078698745 8-14 2.536579386 + ( 1.098720000) ( 1.097000000) ( 1.342300000) ( 1.100000000) ( 1.342300000) + + 8-16 2.078698745 13-18 2.072273676 13-20 2.070950867 14-17 2.072273676 14-19 2.070950867 + ( 1.100000000) ( 1.096600000) ( 1.095900000) ( 1.096600000) ( 1.095900000) + + Bond angles + + 1- 2- 3 121.15746356 1- 2-11 120.00000000 1- 6- 5 120.52228233 1- 6- 9 120.00000000 + + 1- 7-13 120.00000000 1- 7-15 120.00000000 2- 1- 6 118.32025410 2- 1- 7 120.00000000 + + 2- 3- 4 120.52228233 2- 3-10 119.47771767 3- 2-11 118.84253644 3- 4- 5 118.32025410 + + 3- 4- 8 121.67974590 4- 3-10 120.00000000 4- 5- 6 121.15746356 4- 5-12 120.00000000 + + 4- 8-14 120.00000000 4- 8-16 120.00000000 5- 4- 8 120.00000000 5- 6- 9 119.47771767 + + 6- 1- 7 121.67974590 6- 5-12 118.84253644 7-13-18 109.47100000 7-13-20 126.00000000 + + 8-14-17 109.47100000 8-14-19 126.00000000 13- 7-15 120.00000000 14- 8-16 120.00000000 + + 17-14-19 124.52900000 18-13-20 124.52900000 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 2.1 A 1 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 3.1 A 1 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 4.1 A 1 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 5.1 A 1 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 6.1 A 2 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 7.1 A 2 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 8.1 A 2 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 9.1 A 2 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 10.1 A 2 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 11.1 A 3 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 12.1 A 3 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 13.1 A 3 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 14.1 A 3 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 15.1 A 3 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 16.1 A 4 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 17.1 A 4 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 18.1 A 4 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 19.1 A 4 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 20.1 A 4 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 21.1 A 5 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 22.1 A 5 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 23.1 A 5 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 24.1 A 5 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 25.1 A 5 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 26.1 A 6 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 27.1 A 6 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 28.1 A 6 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 29.1 A 6 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 30.1 A 6 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 31.1 A 7 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 32.1 A 7 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 33.1 A 7 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 34.1 A 7 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 35.1 A 7 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 36.1 A 8 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 37.1 A 8 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 38.1 A 8 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 39.1 A 8 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 40.1 A 8 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 41.1 A 9 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 42.1 A 10 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 43.1 A 11 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 44.1 A 12 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 45.1 A 13 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 46.1 A 13 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 47.1 A 13 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 48.1 A 13 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 49.1 A 13 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 50.1 A 14 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 51.1 A 14 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 52.1 A 14 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 53.1 A 14 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 54.1 A 14 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 55.1 A 15 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 56.1 A 16 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 57.1 A 17 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 58.1 A 18 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 59.1 A 19 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 60.1 A 20 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + + NUCLEAR CHARGE: 70 + NUMBER OF PRIMITIVE AOS: 180 + NUMBER OF SYMMETRY AOS: 180 + NUMBER OF CONTRACTIONS: 60 ( 60A ) + NUMBER OF CORE ORBITALS: 10 ( 10A ) + NUMBER OF VALENCE ORBITALS: 50 ( 50A ) + + + NUCLEAR REPULSION ENERGY 452.43141868 + + EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 + 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 + + Eigenvalues of metric + + 1 0.178E+00 0.185E+00 0.189E+00 0.214E+00 0.221E+00 0.244E+00 0.260E+00 0.281E+00 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 5.767 MB (compressed) written to integral file ( 42.5%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 + + Memory used in sort: 2.23 MW + + SORT1 READ 1719389. AND WROTE 795052. INTEGRALS IN 3 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.07 SEC + SORT2 READ 795052. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.10 SEC + + FILE SIZES: FILE 1: 13.7 MBYTE, FILE 4: 12.6 MBYTE, TOTAL: 26.3 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 10.93 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.54 1.44 + REAL TIME * 2.13 SEC + DISK USED * 26.78 MB + ********************************************************************************************************************************** + + Density functional group B3LYP=B88+DIRAC+LYP+VWN5 + Functional: B88(Automatically generated (new) B88) Gradient terms: 1 + Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 + Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 + Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 + Use grid at 1800.2 + + + Exact exchange will be calculated, factor: 0.2000 + + Functional: B88 Factor: 0.7200 + Functional: DIRAC Factor: 0.0800 + Functional: LYP Factor: 0.8100 + Functional: VWN5 Factor: 0.1900 + + Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 91888 points in CPU time 1.2 + Computed new grid on record 1800.1 in CPU time 1.7 + 52784 words reserved for DFT integration + + PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 + + NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.40E-06 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Use fine grid record 1800.2 for energy threshold 1.0D-06 + + Atom=C basis=cc-pVTZ lmin=0 lmax=1 + Atom=H basis=cc-pVTZ lmin=0 lmax=1 + Atom=C basis=cc-pVTZ lmin=0 lmax=1 + Atom=H basis=cc-pVTZ lmin=0 lmax=1 + + Orbital guess generated from atomic densities. Full valence occupancy: 35 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -381.96656153 1259.529045 0.00000 -0.00000 -0.00000 0 start + 2 0.000D+00 0.656D-02 -381.95836741 1245.632802 -0.00000 -0.00000 -0.00000 1 diag + 3 0.252D-01 0.750D-02 -382.02203611 1251.237443 -0.00000 -0.00000 -0.00000 2 diag + 4 0.158D-01 0.258D-02 -382.02929757 1251.512816 0.00000 -0.00000 -0.00000 3 diag + 5 0.437D-02 0.257D-03 -382.02935760 1251.511651 0.00000 -0.00000 0.00000 4 diag + 6 0.506D-03 0.101D-03 -382.02936839 1251.515237 -0.00000 -0.00000 0.00000 5 diag diff --git a/Molpro/Molpro2012/stopiter_molpro_hf.out b/Molpro/Molpro2012/stopiter_molpro_hf.out new file mode 100644 index 0000000..61ac9ee --- /dev/null +++ b/Molpro/Molpro2012/stopiter_molpro_hf.out @@ -0,0 +1,462 @@ + + Primary working directories : /lustre/scratch/tmp/pbs.6489172.nova + Secondary working directories : /lustre/scratch/tmp/pbs.6489172.nova + Wavefunction directory : /home/langner/wfu/ + Main file repository : /lustre/scratch/tmp/pbs.6489172.nova/ + + SHA1 : c18f7d37f9f045f75d4f3096db241dde02ddca0a + ARCHNAME : Linux/x86_64 + FC : /usr/local/intel/13.1-5/composer_xe_2013.5.192/bin/intel64/ifort + FCVERSION : 13.1.3 + BLASLIB : -L/usr/local/intel/13.1-5/composer_xe_2013.5.192/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core + id : dmwwroc + + Nodes nprocs + wn719 1 + + Using customized tuning parameters: mindgm=20; mindgv=20; mindgc=6; mindgr=1; noblas=0; minvec=7 + default implementation of scratch files=df + + ***,divinylbenzene sp scf + gprint,basis,orbital + basis=sto-3g + symmetry,nosym + geometry={angstrom; + q1 + c 1 cxx2 + c 1 cxx3 2 60.000 + c 1 cxx4 3 60.000 2 180.000 + c 1 cxx2 4 60.000 3 180.000 + c 1 cxx3 5 60.000 4 180.000 + c 1 cxx4 6 60.000 5 180.000 + c 2 cc8 3 ccc8 4 180.000 + c 5 cc8 6 ccc8 7 180.000 + h 7 hc10 2 hcc10 1 180.000 + h 4 hc10 5 hcc10 1 180.000 + h 3 hc12 2 hcc12 1 180.000 + h 6 hc12 5 hcc12 1 180.000 + c 8 cc14 2 ccc14 3 180.000 + c 9 cc14 5 ccc14 6 180.000 + h 8 hc16 2 hcc16 3 0.000 + h 9 hc16 5 hcc16 6 0.000 + h 15 hc18 9 hcc18 5 180.000 + h 14 hc18 8 hcc18 2 180.000 + h 15 hc20 9 hcc20 5 0.000 + h 14 hc20 8 hcc20 2 0.000 + } + cxx2= 1.430000 + cxx3= 1.403000 + cxx4= 1.409000 + cc8= 1.450000 + ccc8= 120.000 + hc10= 1.097000 + hcc10= 120.000 + hc12= 1.098720 + hcc12= 120.000 + cc14= 1.342300 + ccc14= 120.000 + hc16= 1.100000 + hcc16= 120.000 + hc18= 1.096600 + hcc18= 109.471 + hc20= 1.095900 + hcc20= 126.000 + + hf + orbprint,9999 + pop + {matrop + load,s + print,s} + + Variables initialized (774), CPU time= 0.01 sec + Commands initialized (547), CPU time= 0.00 sec, 516 directives. + Default parameters read. Elapsed time= 0.09 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, University College Cardiff Consultants Limited, 2008 + + Version 2012.1 linked 19 Sep 2013 14:11:18 + + + ********************************************************************************************************************************** + LABEL * divinylbenzene sp scf + Linux-2.6.18-348.3.1.el5/wn719(x86_64) 64 bit serial version DATE: 21-Mar-14 TIME: 05:52:10 + ********************************************************************************************************************************** + + SHA1: c18f7d37f9f045f75d4f3096db241dde02ddca0a + ********************************************************************************************************************************** + + + Variable memory set to 8000000 words, buffer space 230000 words + + SETTING BASIS = STO-3G + ZSYMEL=NOSYM + + SETTING CXX2 = 1.43000000 + SETTING CXX3 = 1.40300000 + SETTING CXX4 = 1.40900000 + SETTING CC8 = 1.45000000 + SETTING CCC8 = 120.00000000 + SETTING HC10 = 1.09700000 + SETTING HCC10 = 120.00000000 + SETTING HC12 = 1.09872000 + SETTING HCC12 = 120.00000000 + SETTING CC14 = 1.34230000 + SETTING CCC14 = 120.00000000 + SETTING HC16 = 1.10000000 + SETTING HCC16 = 120.00000000 + SETTING HC18 = 1.09660000 + SETTING HCC18 = 109.47100000 + SETTING HC20 = 1.09590000 + SETTING HCC20 = 126.00000000 + + + Recomputing integrals since basis changed + + + Using spherical harmonics + + Library entry C S STO-3G selected for orbital group 1 + Library entry C P STO-3G selected for orbital group 1 + Library entry H S STO-3G selected for orbital group 2 + +1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + Orientation using atomic masses + Molecule type: Asymmetric top + Rotational constants: 4.5175466 0.7291342 0.6278060 GHz (calculated with average atomic masses) + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 C 6.00 -2.651107280 0.523546276 0.000000000 + 2 C 6.00 -0.855682112 2.509407165 0.000000000 + 3 C 6.00 1.752833457 2.004280937 0.000000000 + 4 C 6.00 2.651107280 -0.523546276 0.000000000 + 5 C 6.00 0.855682112 -2.509407165 0.000000000 + 6 C 6.00 -1.752833457 -2.004280937 0.000000000 + 7 C 6.00 -5.330164754 1.098711387 0.000000000 + 8 C 6.00 5.330164754 -1.098711387 0.000000000 + 9 H 1.00 -3.097427693 -3.582101561 0.000000000 + 10 H 1.00 3.097427693 3.582101561 0.000000000 + 11 H 1.00 -1.493258825 4.485371268 0.000000000 + 12 H 1.00 1.493258825 -4.485371268 0.000000000 + 13 C 6.00 -7.031309065 -0.782868538 0.000000000 + 14 C 6.00 7.031309065 0.782868538 0.000000000 + 15 H 1.00 -5.968484239 3.076977473 0.000000000 + 16 H 1.00 5.968484239 -3.076977473 0.000000000 + 17 H 1.00 8.943815173 -0.015027805 0.000000000 + 18 H 1.00 -8.943815173 0.015027805 0.000000000 + 19 H 1.00 6.604866888 2.809438193 0.000000000 + 20 H 1.00 -6.604866888 -2.809438193 0.000000000 + + Bond lengths in Bohr (Angstrom) + + 1- 2 2.677161745 1- 6 2.682686392 1- 7 2.740102891 2- 3 2.656973085 2-11 2.076279895 + ( 1.416692980) ( 1.419616498) ( 1.450000000) ( 1.406009602) ( 1.098720000) + + 3- 4 2.682686392 3-10 2.073029566 4- 5 2.677161745 4- 8 2.740102891 5- 6 2.656973085 + ( 1.419616498) ( 1.097000000) ( 1.416692980) ( 1.450000000) ( 1.406009602) + + 5-12 2.076279895 6- 9 2.073029566 7-13 2.536579386 7-15 2.078698745 8-14 2.536579386 + ( 1.098720000) ( 1.097000000) ( 1.342300000) ( 1.100000000) ( 1.342300000) + + 8-16 2.078698745 13-18 2.072273676 13-20 2.070950867 14-17 2.072273676 14-19 2.070950867 + ( 1.100000000) ( 1.096600000) ( 1.095900000) ( 1.096600000) ( 1.095900000) + + Bond angles + + 1- 2- 3 121.15746356 1- 2-11 120.00000000 1- 6- 5 120.52228233 1- 6- 9 120.00000000 + + 1- 7-13 120.00000000 1- 7-15 120.00000000 2- 1- 6 118.32025410 2- 1- 7 120.00000000 + + 2- 3- 4 120.52228233 2- 3-10 119.47771767 3- 2-11 118.84253644 3- 4- 5 118.32025410 + + 3- 4- 8 121.67974590 4- 3-10 120.00000000 4- 5- 6 121.15746356 4- 5-12 120.00000000 + + 4- 8-14 120.00000000 4- 8-16 120.00000000 5- 4- 8 120.00000000 5- 6- 9 119.47771767 + + 6- 1- 7 121.67974590 6- 5-12 118.84253644 7-13-18 109.47100000 7-13-20 126.00000000 + + 8-14-17 109.47100000 8-14-19 126.00000000 13- 7-15 120.00000000 14- 8-16 120.00000000 + + 17-14-19 124.52900000 18-13-20 124.52900000 + + + BASIS DATA + + Nr Sym Nuc Type Exponents Contraction coefficients + + 1.1 A 1 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 2.1 A 1 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 3.1 A 1 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 4.1 A 1 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 5.1 A 1 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 6.1 A 2 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 7.1 A 2 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 8.1 A 2 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 9.1 A 2 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 10.1 A 2 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 11.1 A 3 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 12.1 A 3 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 13.1 A 3 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 14.1 A 3 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 15.1 A 3 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 16.1 A 4 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 17.1 A 4 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 18.1 A 4 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 19.1 A 4 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 20.1 A 4 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 21.1 A 5 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 22.1 A 5 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 23.1 A 5 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 24.1 A 5 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 25.1 A 5 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 26.1 A 6 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 27.1 A 6 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 28.1 A 6 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 29.1 A 6 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 30.1 A 6 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 31.1 A 7 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 32.1 A 7 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 33.1 A 7 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 34.1 A 7 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 35.1 A 7 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 36.1 A 8 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 37.1 A 8 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 38.1 A 8 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 39.1 A 8 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 40.1 A 8 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 41.1 A 9 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 42.1 A 10 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 43.1 A 11 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 44.1 A 12 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 45.1 A 13 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 46.1 A 13 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 47.1 A 13 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 48.1 A 13 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 49.1 A 13 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 50.1 A 14 1s 71.616837 0.154329 + 13.045096 0.535328 + 3.530512 0.444635 + 51.1 A 14 1s 2.941249 -0.099967 + 0.683483 0.399513 + 0.222290 0.700115 + 52.1 A 14 2px 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 53.1 A 14 2py 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 54.1 A 14 2pz 2.941249 0.155916 + 0.683483 0.607684 + 0.222290 0.391957 + 55.1 A 15 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 56.1 A 16 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 57.1 A 17 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 58.1 A 18 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 59.1 A 19 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + 60.1 A 20 1s 3.425251 0.154329 + 0.623914 0.535328 + 0.168855 0.444635 + + NUCLEAR CHARGE: 70 + NUMBER OF PRIMITIVE AOS: 180 + NUMBER OF SYMMETRY AOS: 180 + NUMBER OF CONTRACTIONS: 60 ( 60A ) + NUMBER OF CORE ORBITALS: 10 ( 10A ) + NUMBER OF VALENCE ORBITALS: 50 ( 50A ) + + + NUCLEAR REPULSION ENERGY 452.43141868 + + EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 + 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 + + Eigenvalues of metric + + 1 0.178E+00 0.185E+00 0.189E+00 0.214E+00 0.221E+00 0.244E+00 0.260E+00 0.281E+00 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 5.767 MB (compressed) written to integral file ( 42.5%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 + + Memory used in sort: 2.23 MW + + SORT1 READ 1719389. AND WROTE 795052. INTEGRALS IN 3 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.07 SEC + SORT2 READ 795052. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.09 SEC + + FILE SIZES: FILE 1: 13.7 MBYTE, FILE 4: 12.6 MBYTE, TOTAL: 26.3 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 10.93 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 1.52 1.42 + REAL TIME * 1.99 SEC + DISK USED * 26.78 MB + ********************************************************************************************************************************** + +1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 35+ 35- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.40E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + + Atom=C basis=cc-pVTZ lmin=0 lmax=1 + Atom=H basis=cc-pVTZ lmin=0 lmax=1 + Atom=C basis=cc-pVTZ lmin=0 lmax=1 + Atom=H basis=cc-pVTZ lmin=0 lmax=1 + + Orbital guess generated from atomic densities. Full valence occupancy: 35 + + Molecular orbital dump at record 2100.2 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -379.70333305 1167.468471 0.00000 0.00000 -0.00000 0 start + 2 0.000D+00 0.511D-02 -379.74299742 1161.713384 -0.00000 -0.00000 -0.00000 1 diag + 3 0.106D-01 0.167D-02 -379.74608121 1162.314653 0.00000 -0.00000 -0.00000 2 diag + 4 0.319D-02 0.525D-03 -379.74655591 1162.158360 0.00000 -0.00000 -0.00000 3 diag + 5 0.104D-02 0.159D-03 -379.74660497 1162.147498 -0.00000 0.00000 -0.00000 4 diag + 6 0.336D-03 0.410D-04 -379.74660948 1162.145113 0.00000 -0.00000 -0.00000 5 diag diff --git a/NWChem/NWChem6.5/stopiter_nwchem_dft.out b/NWChem/NWChem6.5/stopiter_nwchem_dft.out new file mode 100644 index 0000000..0aad188 --- /dev/null +++ b/NWChem/NWChem6.5/stopiter_nwchem_dft.out @@ -0,0 +1,1820 @@ + argument 1 = dvb_sp_ks.nw + + + + + Northwest Computational Chemistry Package (NWChem) 6.5 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2014 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = boman + program = /usr/lib64/mpich/bin/nwchem_mpich + date = Thu Jan 22 19:53:54 2015 + + compiled = Sat_Dec_06_13:02:58_2014 + source = /builddir/build/BUILD/Nwchem-6.5.revision26243-src.2014-09-10 + nwchem branch = 6.5 + nwchem revision = 26243 + ga revision = 10506 + input = dvb_sp_ks.nw + prefix = dvb. + data base = ./dvb.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107194 doubles = 100.0 Mbytes + stack = 13107199 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Divinylbenzene in STO-3G basis set + ---------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2H symmetry detected + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.23680554 1.41416660 0.00000000 + 2 C 6.0000 -0.23680554 -1.41416660 0.00000000 + 3 C 6.0000 1.31675086 0.48901061 0.00000000 + 4 C 6.0000 -1.31675086 -0.48901061 0.00000000 + 5 C 6.0000 1.08679847 -0.89447642 0.00000000 + 6 C 6.0000 -1.08679847 0.89447642 0.00000000 + 7 H 1.0000 2.34780221 0.86863451 0.00000000 + 8 H 1.0000 -2.34780221 -0.86863451 0.00000000 + 9 H 1.0000 1.93764188 -1.58693865 0.00000000 + 10 H 1.0000 -1.93764188 1.58693865 0.00000000 + 11 C 6.0000 -0.53450789 -2.88212824 0.00000000 + 12 C 6.0000 0.53450789 2.88212824 0.00000000 + 13 H 1.0000 -1.60655769 -3.13289308 0.00000000 + 14 H 1.0000 1.60655769 3.13289308 0.00000000 + 15 C 6.0000 0.36419263 -3.88177971 0.00000000 + 16 C 6.0000 -0.36419263 3.88177971 0.00000000 + 17 H 1.0000 1.44522900 -3.70144241 0.00000000 + 18 H 1.0000 -1.44522900 3.70144241 0.00000000 + 19 H 1.0000 0.04815351 -4.93192286 0.00000000 + 20 H 1.0000 -0.04815351 4.93192286 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 445.9370121674 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.42204 + 2 Stretch 1 6 1.42197 + 3 Stretch 1 12 1.49784 + 4 Stretch 2 4 1.42204 + 5 Stretch 2 5 1.42197 + 6 Stretch 2 11 1.49784 + 7 Stretch 3 5 1.40247 + 8 Stretch 3 7 1.09872 + 9 Stretch 4 6 1.40247 + 10 Stretch 4 8 1.09872 + 11 Stretch 5 9 1.09701 + 12 Stretch 6 10 1.09701 + 13 Stretch 11 13 1.10099 + 14 Stretch 11 15 1.34423 + 15 Stretch 12 14 1.10099 + 16 Stretch 12 16 1.34423 + 17 Stretch 15 17 1.09597 + 18 Stretch 15 19 1.09667 + 19 Stretch 16 18 1.09597 + 20 Stretch 16 20 1.09667 + 21 Bend 1 3 5 121.14867 + 22 Bend 1 3 7 119.20109 + 23 Bend 1 6 4 120.87358 + 24 Bend 1 6 10 119.42285 + 25 Bend 1 12 14 114.62953 + 26 Bend 1 12 16 126.57992 + 27 Bend 2 4 6 121.14867 + 28 Bend 2 4 8 119.20109 + 29 Bend 2 5 3 120.87358 + 30 Bend 2 5 9 119.42285 + 31 Bend 2 11 13 114.62953 + 32 Bend 2 11 15 126.57992 + 33 Bend 3 1 6 117.97776 + 34 Bend 3 1 12 119.12155 + 35 Bend 3 5 9 119.70357 + 36 Bend 4 2 5 117.97776 + 37 Bend 4 2 11 119.12155 + 38 Bend 4 6 10 119.70357 + 39 Bend 5 2 11 122.90069 + 40 Bend 5 3 7 119.65024 + 41 Bend 6 1 12 122.90069 + 42 Bend 6 4 8 119.65024 + 43 Bend 11 15 17 122.48517 + 44 Bend 11 15 19 121.29492 + 45 Bend 12 16 18 122.48517 + 46 Bend 12 16 20 121.29492 + 47 Bend 13 11 15 118.79054 + 48 Bend 14 12 16 118.79054 + 49 Bend 17 15 19 116.21990 + 50 Bend 18 16 20 116.21990 + 51 Torsion 1 3 5 2 0.00000 + 52 Torsion 1 3 5 9 180.00000 + 53 Torsion 1 6 4 2 0.00000 + 54 Torsion 1 6 4 8 180.00000 + 55 Torsion 1 12 16 18 0.00000 + 56 Torsion 1 12 16 20 180.00000 + 57 Torsion 2 4 6 10 180.00000 + 58 Torsion 2 5 3 7 180.00000 + 59 Torsion 2 11 15 17 0.00000 + 60 Torsion 2 11 15 19 180.00000 + 61 Torsion 3 1 6 4 0.00000 + 62 Torsion 3 1 6 10 180.00000 + 63 Torsion 3 1 12 14 0.00000 + 64 Torsion 3 1 12 16 180.00000 + 65 Torsion 3 5 2 4 0.00000 + 66 Torsion 3 5 2 11 180.00000 + 67 Torsion 4 2 5 9 180.00000 + 68 Torsion 4 2 11 13 0.00000 + 69 Torsion 4 2 11 15 180.00000 + 70 Torsion 4 6 1 12 180.00000 + 71 Torsion 5 2 4 6 -0.00000 + 72 Torsion 5 2 4 8 180.00000 + 73 Torsion 5 2 11 13 180.00000 + 74 Torsion 5 2 11 15 0.00000 + 75 Torsion 5 3 1 6 0.00000 + 76 Torsion 5 3 1 12 180.00000 + 77 Torsion 6 1 3 7 180.00000 + 78 Torsion 6 1 12 14 180.00000 + 79 Torsion 6 1 12 16 0.00000 + 80 Torsion 6 4 2 11 180.00000 + 81 Torsion 7 3 1 12 -0.00000 + 82 Torsion 7 3 5 9 0.00000 + 83 Torsion 8 4 2 11 -0.00000 + 84 Torsion 8 4 6 10 0.00000 + 85 Torsion 9 5 2 11 0.00000 + 86 Torsion 10 6 1 12 0.00000 + 87 Torsion 13 11 15 17 180.00000 + 88 Torsion 13 11 15 19 -0.00000 + 89 Torsion 14 12 16 18 180.00000 + 90 Torsion 14 12 16 20 -0.00000 + + + XYZ format geometry + ------------------- + 20 + geometry + C 0.23680554 1.41416660 0.00000000 + C -0.23680554 -1.41416660 0.00000000 + C 1.31675086 0.48901061 0.00000000 + C -1.31675086 -0.48901061 0.00000000 + C 1.08679847 -0.89447642 0.00000000 + C -1.08679847 0.89447642 0.00000000 + H 2.34780221 0.86863451 0.00000000 + H -2.34780221 -0.86863451 0.00000000 + H 1.93764188 -1.58693865 0.00000000 + H -1.93764188 1.58693865 0.00000000 + C -0.53450789 -2.88212824 0.00000000 + C 0.53450789 2.88212824 0.00000000 + H -1.60655769 -3.13289308 0.00000000 + H 1.60655769 3.13289308 0.00000000 + C 0.36419263 -3.88177971 0.00000000 + C -0.36419263 3.88177971 0.00000000 + H 1.44522900 -3.70144241 0.00000000 + H -1.44522900 3.70144241 0.00000000 + H 0.04815351 -4.93192286 0.00000000 + H -0.04815351 4.93192286 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.68726 | 1.42204 + 4 C | 2 C | 2.68726 | 1.42204 + 5 C | 2 C | 2.68714 | 1.42197 + 5 C | 3 C | 2.65028 | 1.40247 + 6 C | 1 C | 2.68714 | 1.42197 + 6 C | 4 C | 2.65028 | 1.40247 + 7 H | 3 C | 2.07628 | 1.09872 + 8 H | 4 C | 2.07628 | 1.09872 + 9 H | 5 C | 2.07305 | 1.09701 + 10 H | 6 C | 2.07305 | 1.09701 + 11 C | 2 C | 2.83052 | 1.49784 + 12 C | 1 C | 2.83052 | 1.49784 + 13 H | 11 C | 2.08056 | 1.10099 + 14 H | 12 C | 2.08056 | 1.10099 + 15 C | 11 C | 2.54023 | 1.34423 + 16 C | 12 C | 2.54023 | 1.34423 + 17 H | 15 C | 2.07109 | 1.09597 + 18 H | 16 C | 2.07109 | 1.09597 + 19 H | 15 C | 2.07240 | 1.09667 + 20 H | 16 C | 2.07240 | 1.09667 + ------------------------------------------------------------------------------ + number of included internuclear distances: 20 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 117.98 + 3 C | 1 C | 12 C | 119.12 + 6 C | 1 C | 12 C | 122.90 + 4 C | 2 C | 5 C | 117.98 + 4 C | 2 C | 11 C | 119.12 + 5 C | 2 C | 11 C | 122.90 + 1 C | 3 C | 5 C | 121.15 + 1 C | 3 C | 7 H | 119.20 + 5 C | 3 C | 7 H | 119.65 + 2 C | 4 C | 6 C | 121.15 + 2 C | 4 C | 8 H | 119.20 + 6 C | 4 C | 8 H | 119.65 + 2 C | 5 C | 3 C | 120.87 + 2 C | 5 C | 9 H | 119.42 + 3 C | 5 C | 9 H | 119.70 + 1 C | 6 C | 4 C | 120.87 + 1 C | 6 C | 10 H | 119.42 + 4 C | 6 C | 10 H | 119.70 + 2 C | 11 C | 13 H | 114.63 + 2 C | 11 C | 15 C | 126.58 + 13 H | 11 C | 15 C | 118.79 + 1 C | 12 C | 14 H | 114.63 + 1 C | 12 C | 16 C | 126.58 + 14 H | 12 C | 16 C | 118.79 + 11 C | 15 C | 17 H | 122.49 + 11 C | 15 C | 19 H | 121.29 + 17 H | 15 C | 19 H | 116.22 + 12 C | 16 C | 18 H | 122.49 + 12 C | 16 C | 20 H | 121.29 + 18 H | 16 C | 20 H | 116.22 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + NWChem Property Module + ---------------------- + + + Divinylbenzene in STO-3G basis set + + itol2e modified to match energy + convergence criterion. + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.16168370E+01 0.154329 + 1 S 1.30450960E+01 0.535328 + 1 S 3.53051220E+00 0.444635 + + 2 S 2.94124940E+00 -0.099967 + 2 S 6.83483100E-01 0.399513 + 2 S 2.22289900E-01 0.700115 + + 3 P 2.94124940E+00 0.155916 + 3 P 6.83483100E-01 0.607684 + 3 P 2.22289900E-01 0.391957 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 20 + No. of electrons : 70 + Alpha electrons : 35 + Beta electrons : 35 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 40 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 100 13.0 1454 + H 0.35 100 13.0 1202 + Grid pruning is: on + Number of quadrature shells: 1000 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + global array: Temp 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0.13400 + 55 1.00000 0.00000 -0.00000 -0.07655 -0.00000 0.44525 + 56 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 + 57 -0.00000 0.00000 1.00000 0.00000 0.14897 0.00000 + 58 -0.07655 0.00000 0.00000 1.00000 0.00000 0.14897 + 59 -0.00000 0.00000 0.14897 0.00000 1.00000 0.00000 + 60 0.44525 0.00000 0.00000 0.14897 0.00000 1.00000 + + Non-variational initial energy + ------------------------------ + + Total energy = -379.429467 + 1-e energy = -1401.451096 + 2-e energy = 576.084617 + HOMO = -0.037645 + LUMO = 0.163723 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 ag 2 bu 3 ag 4 bu 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 ag 24 bu 25 bu + 26 ag 27 bu 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 bu + + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 19 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.167D+05 #integrals = 3.473D+05 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./dvb.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 522 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 5.44 5443610 + Stack Space remaining (MW): 13.11 13106284 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -382.2544334264 -8.28D+02 1.42D-02 3.78D-01 10.5 + d= 0,ls=0.0,diis 2 -382.3017299251 -4.73D-02 6.99D-03 3.82D-02 14.6 + d= 0,ls=0.0,diis 3 -382.2954336496 6.30D-03 4.21D-03 7.95D-02 20.3 diff --git a/NWChem/NWChem6.5/stopiter_nwchem_hf.out b/NWChem/NWChem6.5/stopiter_nwchem_hf.out new file mode 100644 index 0000000..ea9d047 --- /dev/null +++ b/NWChem/NWChem6.5/stopiter_nwchem_hf.out @@ -0,0 +1,1766 @@ + argument 1 = dvb_sp_hf.nw + + + + + Northwest Computational Chemistry Package (NWChem) 6.5 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2014 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = boman + program = /usr/lib64/mpich/bin/nwchem_mpich + date = Wed Jan 21 23:10:22 2015 + + compiled = Sat_Dec_06_13:02:58_2014 + source = /builddir/build/BUILD/Nwchem-6.5.revision26243-src.2014-09-10 + nwchem branch = 6.5 + nwchem revision = 26243 + ga revision = 10506 + input = dvb_sp_hf.nw + prefix = dvb. + data base = ./dvb.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107194 doubles = 100.0 Mbytes + stack = 13107199 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Divinylbenzene in STO-3G basis set + ---------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2H symmetry detected + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.23680554 1.41416660 0.00000000 + 2 C 6.0000 -0.23680554 -1.41416660 0.00000000 + 3 C 6.0000 1.31675086 0.48901061 0.00000000 + 4 C 6.0000 -1.31675086 -0.48901061 0.00000000 + 5 C 6.0000 1.08679847 -0.89447642 0.00000000 + 6 C 6.0000 -1.08679847 0.89447642 0.00000000 + 7 H 1.0000 2.34780221 0.86863451 0.00000000 + 8 H 1.0000 -2.34780221 -0.86863451 0.00000000 + 9 H 1.0000 1.93764188 -1.58693865 0.00000000 + 10 H 1.0000 -1.93764188 1.58693865 0.00000000 + 11 C 6.0000 -0.53450789 -2.88212824 0.00000000 + 12 C 6.0000 0.53450789 2.88212824 0.00000000 + 13 H 1.0000 -1.60655769 -3.13289308 0.00000000 + 14 H 1.0000 1.60655769 3.13289308 0.00000000 + 15 C 6.0000 0.36419263 -3.88177971 0.00000000 + 16 C 6.0000 -0.36419263 3.88177971 0.00000000 + 17 H 1.0000 1.44522900 -3.70144241 0.00000000 + 18 H 1.0000 -1.44522900 3.70144241 0.00000000 + 19 H 1.0000 0.04815351 -4.93192286 0.00000000 + 20 H 1.0000 -0.04815351 4.93192286 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 445.9370121674 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.42204 + 2 Stretch 1 6 1.42197 + 3 Stretch 1 12 1.49784 + 4 Stretch 2 4 1.42204 + 5 Stretch 2 5 1.42197 + 6 Stretch 2 11 1.49784 + 7 Stretch 3 5 1.40247 + 8 Stretch 3 7 1.09872 + 9 Stretch 4 6 1.40247 + 10 Stretch 4 8 1.09872 + 11 Stretch 5 9 1.09701 + 12 Stretch 6 10 1.09701 + 13 Stretch 11 13 1.10099 + 14 Stretch 11 15 1.34423 + 15 Stretch 12 14 1.10099 + 16 Stretch 12 16 1.34423 + 17 Stretch 15 17 1.09597 + 18 Stretch 15 19 1.09667 + 19 Stretch 16 18 1.09597 + 20 Stretch 16 20 1.09667 + 21 Bend 1 3 5 121.14867 + 22 Bend 1 3 7 119.20109 + 23 Bend 1 6 4 120.87358 + 24 Bend 1 6 10 119.42285 + 25 Bend 1 12 14 114.62953 + 26 Bend 1 12 16 126.57992 + 27 Bend 2 4 6 121.14867 + 28 Bend 2 4 8 119.20109 + 29 Bend 2 5 3 120.87358 + 30 Bend 2 5 9 119.42285 + 31 Bend 2 11 13 114.62953 + 32 Bend 2 11 15 126.57992 + 33 Bend 3 1 6 117.97776 + 34 Bend 3 1 12 119.12155 + 35 Bend 3 5 9 119.70357 + 36 Bend 4 2 5 117.97776 + 37 Bend 4 2 11 119.12155 + 38 Bend 4 6 10 119.70357 + 39 Bend 5 2 11 122.90069 + 40 Bend 5 3 7 119.65024 + 41 Bend 6 1 12 122.90069 + 42 Bend 6 4 8 119.65024 + 43 Bend 11 15 17 122.48517 + 44 Bend 11 15 19 121.29492 + 45 Bend 12 16 18 122.48517 + 46 Bend 12 16 20 121.29492 + 47 Bend 13 11 15 118.79054 + 48 Bend 14 12 16 118.79054 + 49 Bend 17 15 19 116.21990 + 50 Bend 18 16 20 116.21990 + 51 Torsion 1 3 5 2 0.00000 + 52 Torsion 1 3 5 9 180.00000 + 53 Torsion 1 6 4 2 0.00000 + 54 Torsion 1 6 4 8 180.00000 + 55 Torsion 1 12 16 18 0.00000 + 56 Torsion 1 12 16 20 180.00000 + 57 Torsion 2 4 6 10 180.00000 + 58 Torsion 2 5 3 7 180.00000 + 59 Torsion 2 11 15 17 0.00000 + 60 Torsion 2 11 15 19 180.00000 + 61 Torsion 3 1 6 4 0.00000 + 62 Torsion 3 1 6 10 180.00000 + 63 Torsion 3 1 12 14 0.00000 + 64 Torsion 3 1 12 16 180.00000 + 65 Torsion 3 5 2 4 0.00000 + 66 Torsion 3 5 2 11 180.00000 + 67 Torsion 4 2 5 9 180.00000 + 68 Torsion 4 2 11 13 0.00000 + 69 Torsion 4 2 11 15 180.00000 + 70 Torsion 4 6 1 12 180.00000 + 71 Torsion 5 2 4 6 -0.00000 + 72 Torsion 5 2 4 8 180.00000 + 73 Torsion 5 2 11 13 180.00000 + 74 Torsion 5 2 11 15 0.00000 + 75 Torsion 5 3 1 6 0.00000 + 76 Torsion 5 3 1 12 180.00000 + 77 Torsion 6 1 3 7 180.00000 + 78 Torsion 6 1 12 14 180.00000 + 79 Torsion 6 1 12 16 0.00000 + 80 Torsion 6 4 2 11 180.00000 + 81 Torsion 7 3 1 12 -0.00000 + 82 Torsion 7 3 5 9 0.00000 + 83 Torsion 8 4 2 11 -0.00000 + 84 Torsion 8 4 6 10 0.00000 + 85 Torsion 9 5 2 11 0.00000 + 86 Torsion 10 6 1 12 0.00000 + 87 Torsion 13 11 15 17 180.00000 + 88 Torsion 13 11 15 19 -0.00000 + 89 Torsion 14 12 16 18 180.00000 + 90 Torsion 14 12 16 20 -0.00000 + + + XYZ format geometry + ------------------- + 20 + geometry + C 0.23680554 1.41416660 0.00000000 + C -0.23680554 -1.41416660 0.00000000 + C 1.31675086 0.48901061 0.00000000 + C -1.31675086 -0.48901061 0.00000000 + C 1.08679847 -0.89447642 0.00000000 + C -1.08679847 0.89447642 0.00000000 + H 2.34780221 0.86863451 0.00000000 + H -2.34780221 -0.86863451 0.00000000 + H 1.93764188 -1.58693865 0.00000000 + H -1.93764188 1.58693865 0.00000000 + C -0.53450789 -2.88212824 0.00000000 + C 0.53450789 2.88212824 0.00000000 + H -1.60655769 -3.13289308 0.00000000 + H 1.60655769 3.13289308 0.00000000 + C 0.36419263 -3.88177971 0.00000000 + C -0.36419263 3.88177971 0.00000000 + H 1.44522900 -3.70144241 0.00000000 + H -1.44522900 3.70144241 0.00000000 + H 0.04815351 -4.93192286 0.00000000 + H -0.04815351 4.93192286 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.68726 | 1.42204 + 4 C | 2 C | 2.68726 | 1.42204 + 5 C | 2 C | 2.68714 | 1.42197 + 5 C | 3 C | 2.65028 | 1.40247 + 6 C | 1 C | 2.68714 | 1.42197 + 6 C | 4 C | 2.65028 | 1.40247 + 7 H | 3 C | 2.07628 | 1.09872 + 8 H | 4 C | 2.07628 | 1.09872 + 9 H | 5 C | 2.07305 | 1.09701 + 10 H | 6 C | 2.07305 | 1.09701 + 11 C | 2 C | 2.83052 | 1.49784 + 12 C | 1 C | 2.83052 | 1.49784 + 13 H | 11 C | 2.08056 | 1.10099 + 14 H | 12 C | 2.08056 | 1.10099 + 15 C | 11 C | 2.54023 | 1.34423 + 16 C | 12 C | 2.54023 | 1.34423 + 17 H | 15 C | 2.07109 | 1.09597 + 18 H | 16 C | 2.07109 | 1.09597 + 19 H | 15 C | 2.07240 | 1.09667 + 20 H | 16 C | 2.07240 | 1.09667 + ------------------------------------------------------------------------------ + number of included internuclear distances: 20 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 117.98 + 3 C | 1 C | 12 C | 119.12 + 6 C | 1 C | 12 C | 122.90 + 4 C | 2 C | 5 C | 117.98 + 4 C | 2 C | 11 C | 119.12 + 5 C | 2 C | 11 C | 122.90 + 1 C | 3 C | 5 C | 121.15 + 1 C | 3 C | 7 H | 119.20 + 5 C | 3 C | 7 H | 119.65 + 2 C | 4 C | 6 C | 121.15 + 2 C | 4 C | 8 H | 119.20 + 6 C | 4 C | 8 H | 119.65 + 2 C | 5 C | 3 C | 120.87 + 2 C | 5 C | 9 H | 119.42 + 3 C | 5 C | 9 H | 119.70 + 1 C | 6 C | 4 C | 120.87 + 1 C | 6 C | 10 H | 119.42 + 4 C | 6 C | 10 H | 119.70 + 2 C | 11 C | 13 H | 114.63 + 2 C | 11 C | 15 C | 126.58 + 13 H | 11 C | 15 C | 118.79 + 1 C | 12 C | 14 H | 114.63 + 1 C | 12 C | 16 C | 126.58 + 14 H | 12 C | 16 C | 118.79 + 11 C | 15 C | 17 H | 122.49 + 11 C | 15 C | 19 H | 121.29 + 17 H | 15 C | 19 H | 116.22 + 12 C | 16 C | 18 H | 122.49 + 12 C | 16 C | 20 H | 121.29 + 18 H | 16 C | 20 H | 116.22 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + NWChem Property Module + ---------------------- + + + Divinylbenzene in STO-3G basis set + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.16168370E+01 0.154329 + 1 S 1.30450960E+01 0.535328 + 1 S 3.53051220E+00 0.444635 + + 2 S 2.94124940E+00 -0.099967 + 2 S 6.83483100E-01 0.399513 + 2 S 2.22289900E-01 0.700115 + + 3 P 2.94124940E+00 0.155916 + 3 P 6.83483100E-01 0.607684 + 3 P 2.22289900E-01 0.391957 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + NWChem SCF Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + ao basis = "ao basis" + functions = 60 + atoms = 20 + closed shells = 35 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./dvb.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" 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-0.00005 0.03729 -0.00000 0.00153 + 30 0.00000 0.00478 0.00000 0.00000 0.00000 0.00000 + 31 -0.00160 0.00000 0.00030 0.00024 0.00000 0.00025 + 32 -0.00007 0.00000 0.00024 0.00030 0.00025 0.00000 + 33 -0.00000 0.00000 0.08944 0.00000 0.00264 0.00000 + 34 -0.03404 0.00000 0.00000 0.08944 0.00000 0.00264 + 35 -0.00000 0.00000 0.00561 0.00000 0.00577 0.00000 + 36 -0.00000 0.00000 0.09966 0.00000 0.10177 0.00000 + 37 -0.00000 0.00000 0.11842 -0.00000 0.03569 0.00000 + 38 -0.00000 0.00000 -0.04901 0.00000 -0.12555 0.00000 + 39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 -0.05283 0.00000 0.00000 0.00561 0.00000 0.00577 + 41 -0.30328 0.00000 0.00000 0.09966 0.00000 0.10177 + 42 0.28029 0.00000 0.00000 -0.11842 -0.00000 -0.03569 + 43 -0.07629 0.00000 -0.00000 0.04901 -0.00000 0.12555 + 44 0.00000 0.23549 0.00000 0.00000 0.00000 0.00000 + 45 -0.00000 0.00000 0.01462 0.00000 0.05493 0.00000 + 46 -0.04805 0.00000 0.00000 0.01462 0.00000 0.05493 + 47 0.00000 0.00000 0.06141 0.00000 0.06131 0.00000 + 48 -0.00000 0.00000 0.48732 0.00000 0.48692 0.00000 + 49 0.00000 0.00000 0.45887 -0.00000 -0.13400 -0.00000 + 50 -0.00000 0.00000 0.07655 0.00000 -0.44525 0.00000 + 51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 0.00000 0.00000 0.00000 0.06141 0.00000 0.06131 + 53 0.00000 0.00000 0.00000 0.48732 0.00000 0.48692 + 54 -0.00000 0.00000 0.00000 -0.45887 0.00000 0.13400 + 55 1.00000 0.00000 -0.00000 -0.07655 -0.00000 0.44525 + 56 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 + 57 -0.00000 0.00000 1.00000 0.00000 0.14897 0.00000 + 58 -0.07655 0.00000 0.00000 1.00000 0.00000 0.14897 + 59 -0.00000 0.00000 0.14897 0.00000 1.00000 0.00000 + 60 0.44525 0.00000 0.00000 0.14897 0.00000 1.00000 + + Non-variational initial energy + ------------------------------ + + Total energy = -379.429467 + 1-e energy = -1401.451096 + 2-e energy = 576.084617 + HOMO = -0.037645 + LUMO = 0.163723 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 ag 2 bu 3 ag 4 bu 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 ag 24 bu 25 bu + 26 ag 27 bu 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 bu + + + Starting SCF solution at 2.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 19 Max. records in file = ******** + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.167D+05 #integrals = 3.473D+05 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -379.7024515658 7.56D-01 1.81D-01 2.4 + 2 -379.7670218883 1.53D-01 4.40D-02 2.4 diff --git a/ORCA/ORCA3.0/stopiter_orca_scf_compact.out b/ORCA/ORCA3.0/stopiter_orca_scf_compact.out new file mode 100644 index 0000000..90d1c7a --- /dev/null +++ b/ORCA/ORCA3.0/stopiter_orca_scf_compact.out @@ -0,0 +1,1171 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ####################################################### + # -***- # + # Department of molecular theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute for Chemical Energy Conversion # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 3.0.1 - RELEASE - + + + With contributions from (in alphabetic order): + Ute Becker : Parallelization + Dmytro Bykov : SCF Hessian + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Dimitrios Liakos : Extrapolation schemes; parallel MDCI + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS + Christoph Reimann : Effective Core Potentials + Michael Roemelt : Restricted open shell CIS + Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD + Barbara Sandhoefer : DKH picture change effects + Igor Schapiro : Molecular dynamics + Kantharuban Sivalingam : CASSCF convergence, NEVPT2 + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization, + DFT functionals, gCP + Ed Valeev : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Frank Weinhold : gennbo (NPA and NBO analysis) + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ +Now building the actual basis set + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = dvb_sp.inp +| 1> # Single point restricted B3LYP/sto-3g calc +| 2> ! RKS STO-3G B3LYP UseSym +| 3> %output +| 4> PrintLevel Normal +| 5> Print[ P_Basis] 2 +| 6> Print[ P_MOs ] 1 +| 7> Print[ P_Overlap ] 1 +| 8> end +| 9> * xyz 0 1 +| 10> C 0.27867948 -1.36683162 0.00000000 +| 11> C 1.32303041 -0.44173575 0.00000000 +| 12> C 1.04434506 0.92484978 0.00000000 +| 13> C -0.27867948 1.36683162 0.00000000 +| 14> C -1.32303041 0.44173575 0.00000000 +| 15> C -1.04434506 -0.92484978 0.00000000 +| 16> H 2.36595443 -0.79037726 0.00000000 +| 17> H 1.86746094 1.65407997 0.00000000 +| 18> H -2.36595443 0.79037726 0.00000000 +| 19> H -1.86746094 -1.65407997 0.00000000 +| 20> C -0.58659169 2.87589931 0.00000000 +| 21> C 0.36350188 3.80076420 0.00000000 +| 22> H -1.65647768 3.12394312 0.00000000 +| 23> H 0.14429560 4.87693235 0.00000000 +| 24> H 1.43338788 3.55272039 0.00000000 +| 25> C 0.58659169 -2.87589931 0.00000000 +| 26> C -0.36350188 -3.80076420 0.00000000 +| 27> H 1.65647768 -3.12394312 0.00000000 +| 28> H -0.14429560 -4.87693235 0.00000000 +| 29> H -1.43338788 -3.55272039 0.00000000 +| 30> * +| 31> +| 32> +| 33> ****END OF INPUT**** +================================================================================ + +------------------------------------------------------------------------------ + SYMMETRY HANDLING SETUP +------------------------------------------------------------------------------ + +------------------ +SYMMETRY DETECTION +------------------ +Preparing Data ... done +Detection Threshold: SymThresh ... 1.0000e-04 + +Point Group will now be determined: +Moving molecule to center of mass ... done + +POINT GROUP ... C2h + +The coordinates will now be cleaned: +Moving to standard coord frame ... done +(Changed main axis to z and atom 0 to xz plane) +Structure cleanup requested ... yes +Selected point group ... C2h +Cleaning Tolerance SymThresh ... 1.0000e-04 + +Some missing point group data is constructed: +Constructing symmetry operations ... done +Creating atom transfer table ... done +Creating asymmetric unit ... done + +Cleaning coordinates ... done + +----------------------------------------------- +SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.) +----------------------------------------------- + 0 C 2.63607715 0.00000000 0.00000000 + 1 C 1.31740777 2.28299936 0.00000000 + 2 C -1.31821593 2.28289559 0.00000000 + 3 C -2.63607715 -0.00000000 0.00000000 + 4 C -1.31740777 -2.28299936 0.00000000 + 5 C 1.31821593 -2.28289559 0.00000000 + 6 H 2.35669238 4.08249013 0.00000000 + 7 H -2.35773573 4.08230509 0.00000000 + 8 H -2.35669238 -4.08249013 0.00000000 + 9 H 2.35773573 -4.08230509 0.00000000 + 10 C -5.54655919 -0.00043072 0.00000000 + 11 C -6.90038530 2.10795152 0.00000000 + 12 H -6.40975269 -1.88782318 0.00000000 + 13 H -8.97580815 2.10834154 0.00000000 + 14 H -6.03719180 3.99534399 0.00000000 + 15 C 5.54655919 0.00043072 0.00000000 + 16 C 6.90038530 -2.10795152 0.00000000 + 17 H 6.40975269 1.88782318 0.00000000 + 18 H 8.97580815 -2.10834154 0.00000000 + 19 H 6.03719180 -3.99534399 0.00000000 + +------------------ +SYMMETRY REDUCTION +------------------ +ORCA supports only abelian point groups. +It is now checked, if the determined point group is supported: +Point Group ( C2h ) is ... supported + +(Re)building abelian point group: +Creating Character Table ... done +Making direct product table ... done + +---------------------- +ASYMMETRIC UNIT IN C2h +---------------------- + # AT MASS COORDS (A.U.) BAS + 0 C 12.0110 2.63607715 0.00000000 0.00000000 0 + 1 C 12.0110 1.31740777 2.28299936 0.00000000 0 + 2 C 12.0110 -1.31821593 2.28289559 0.00000000 0 + 6 H 1.0080 2.35669238 4.08249013 0.00000000 0 + 7 H 1.0080 -2.35773573 4.08230509 0.00000000 0 + 10 C 12.0110 -5.54655919 -0.00043072 0.00000000 0 + 11 C 12.0110 -6.90038530 2.10795152 0.00000000 0 + 12 H 1.0080 -6.40975269 -1.88782318 0.00000000 0 + 13 H 1.0080 -8.97580815 2.10834154 0.00000000 0 + 14 H 1.0080 -6.03719180 3.99534399 0.00000000 0 + +---------------------- +SYMMETRY ADOPTED BASIS +---------------------- +The coefficients for the symmetry adopted linear combinations (SALCS) +of basis functions will now be computed: +Number of basis functions ... 60 +Preparing memory ... done +Constructing Gamma(red) ... done +Reducing Gamma(red) ... done +Constructing SALCs ... done +Checking SALC integrity ... nothing suspicious +Normalizing SALCs ... done + +Storing the symmetry object: +Symmetry file ... dvb_sp.sym.tmp +Writing symmetry information ... done + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 1.394952 0.000000 0.000000 + C 0.697142 1.208111 0.000000 + C -0.697570 1.208056 0.000000 + C -1.394952 -0.000000 0.000000 + C -0.697142 -1.208111 0.000000 + C 0.697570 -1.208056 0.000000 + H 1.247108 2.160361 0.000000 + H -1.247660 2.160263 0.000000 + H -1.247108 -2.160361 0.000000 + H 1.247660 -2.160263 0.000000 + C -2.935113 -0.000228 0.000000 + C -3.651527 1.115480 0.000000 + H -3.391895 -0.998993 0.000000 + H -4.749793 1.115686 0.000000 + H -3.194744 2.114245 0.000000 + C 2.935113 0.000228 0.000000 + C 3.651527 -1.115480 0.000000 + H 3.391895 0.998993 0.000000 + H 4.749793 -1.115686 0.000000 + H 3.194744 -2.114245 0.000000 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 2.636077146806754 0.000000000000000 0.000000000000000 + 1 C 6.0000 0 12.011 1.317407765783755 2.282999362580441 0.000000000000000 + 2 C 6.0000 0 12.011 -1.318215929010396 2.282895588610149 0.000000000000000 + 3 C 6.0000 0 12.011 -2.636077146806754 -0.000000000000000 0.000000000000000 + 4 C 6.0000 0 12.011 -1.317407765783755 -2.282999362580441 0.000000000000000 + 5 C 6.0000 0 12.011 1.318215929010396 -2.282895588610149 0.000000000000000 + 6 H 1.0000 0 1.008 2.356692376511384 4.082490129474064 0.000000000000000 + 7 H 1.0000 0 1.008 -2.357735731432495 4.082305086050970 0.000000000000000 + 8 H 1.0000 0 1.008 -2.356692376511384 -4.082490129474064 0.000000000000000 + 9 H 1.0000 0 1.008 2.357735731432495 -4.082305086050970 0.000000000000000 + 10 C 6.0000 0 12.011 -5.546559187550642 -0.000430717530457 0.000000000000000 + 11 C 6.0000 0 12.011 -6.900385298154741 2.107951515914373 0.000000000000000 + 12 H 1.0000 0 1.008 -6.409752686130749 -1.887823176745028 0.000000000000000 + 13 H 1.0000 0 1.008 -8.975808147269111 2.108341538517734 0.000000000000000 + 14 H 1.0000 0 1.008 -6.037191795799395 3.995343993645262 0.000000000000000 + 15 C 6.0000 0 12.011 5.546559187550642 0.000430717530457 0.000000000000000 + 16 C 6.0000 0 12.011 6.900385298154741 -2.107951515914373 0.000000000000000 + 17 H 1.0000 0 1.008 6.409752686130749 1.887823176745028 0.000000000000000 + 18 H 1.0000 0 1.008 8.975808147269111 -2.108341538517734 0.000000000000000 + 19 H 1.0000 0 1.008 6.037191795799395 -3.995343993645262 0.000000000000000 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 1.395160 0.000 0.000 + C 2 1 0 1.394712 120.009 0.000 + C 3 2 1 1.394899 119.999 0.000 + C 4 3 2 1.395160 119.992 0.000 + C 5 4 3 1.394712 120.009 0.000 + H 2 1 3 1.099655 119.981 180.000 + H 3 2 1 1.099680 120.013 180.000 + H 5 4 3 1.099655 119.981 180.000 + H 6 5 4 1.099680 120.013 180.000 + C 4 3 2 1.540161 120.005 180.000 + C 11 4 3 1.325916 122.697 0.000 + H 11 4 3 1.098263 114.585 180.000 + H 12 11 4 1.098266 122.716 180.000 + H 12 11 4 1.098263 122.718 0.000 + C 1 2 3 1.540161 120.002 180.000 + C 16 1 2 1.325916 122.697 180.000 + H 16 1 2 1.098263 114.585 0.000 + H 17 16 1 1.098266 122.716 180.000 + H 17 16 1 1.098263 122.718 0.000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000 0.000 0.000 + C 1 0 0 2.636470 0.000 0.000 + C 2 1 0 2.635624 120.009 0.000 + C 3 2 1 2.635976 119.999 0.000 + C 4 3 2 2.636470 119.992 0.000 + C 5 4 3 2.635624 120.009 0.000 + H 2 1 3 2.078047 119.981 180.000 + H 3 2 1 2.078094 120.013 180.000 + H 5 4 3 2.078047 119.981 180.000 + H 6 5 4 2.078094 120.013 180.000 + C 4 3 2 2.910482 120.005 180.000 + C 11 4 3 2.505618 122.697 0.000 + H 11 4 3 2.075416 114.585 180.000 + H 12 11 4 2.075423 122.716 180.000 + H 12 11 4 2.075416 122.718 0.000 + C 1 2 3 2.910482 120.002 180.000 + C 16 1 2 2.505618 122.697 180.000 + H 16 1 2 2.075416 114.585 0.000 + H 17 16 1 2.075423 122.716 180.000 + H 17 16 1 2.075416 122.718 0.000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 6s3p contracted to 2s1p pattern {33/3} + Group 2 Type H : 3s contracted to 1s pattern {3} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6H basis set group => 2 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10C basis set group => 1 +Atom 11C basis set group => 1 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15C basis set group => 1 +Atom 16C basis set group => 1 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 + +------------------------- +BASIS SET IN INPUT FORMAT +------------------------- + + # Basis set for element : H + NewGTO H + S 3 + 1 3.4252509100 0.1543289707 + 2 0.6239137300 0.5353281424 + 3 0.1688554000 0.4446345420 + end; + + # Basis set for element : C + NewGTO C + S 3 + 1 71.6168370000 0.1543289700 + 2 13.0450960000 0.5353281400 + 3 3.5305122000 0.4446345400 + S 3 + 1 2.9412494000 -0.0999672301 + 2 0.6834831000 0.3995128303 + 3 0.2222899000 0.7001154705 + P 3 + 1 2.9412494000 0.1559162721 + 2 0.6834831000 0.6076837282 + 3 0.2222899000 0.3919573953 + end; + + +Checking for AutoStart: +The File: dvb_sp.gbw exists +Trying to determine its content: + ... Fine, the file contains calculation information + ... Fine, the calculation information was read + ... Fine, the file contains a basis set + ... Fine, the basis set was read + ... Fine, the file contains a geometry + ... Fine, the geometry was read + ... Fine, the file contains a set of orbitals + ... Fine, the orbitals can be read + => possible old guess file was deleted + => GBW file was renamed to GES file + => GES file is set as startup file + => Guess is set to MORead + ... now leaving AutoStart + +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 120 + # of primitive gaussian functions ... 180 + # of contracted shell ... 40 + # of contracted basis functions ... 60 + Highest angular momentum ... 1 + Maximum contraction depth ... 3 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + + INTEGRAL EVALUATION + + One electron integrals ... done + Pre-screening matrix ... done + Shell pair data ... done ( 0.001 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + NL short-range parameter .... 4.800000 + + +General Settings: + Integral files IntName .... dvb_sp + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 70 + Basis Dimension Dim .... 60 + Nuclear Repulsion ENuc .... 450.0061360697 Eh + + Symmetry handling UseSym .... ON + Point group .... C2h + Used point group .... C2h + Number of irreps .... 4 + Irrep Ag has 25 symmetry adapted basis functions (ofs= 0) + Irrep Bg has 5 symmetry adapted basis functions (ofs= 25) + Irrep Au has 5 symmetry adapted basis functions (ofs= 30) + Irrep Bu has 25 symmetry adapted basis functions (ofs= 35) + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequeny DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.714e-01 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Producing symmetrization matrix ... done ( 0.000 sec) +Total time needed ... 0.002 sec + +-------------- +OVERLAP MATRIX +-------------- + 0 1 2 3 4 5 + 0 1.000000 0.248362 0.000000 -0.000000 0.000000 0.000001 + 1 0.248362 1.000000 0.000000 0.000000 -0.000000 0.037948 + 2 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 + 3 -0.000000 0.000000 0.000000 1.000000 0.000000 -0.031468 + 4 0.000000 -0.000000 0.000000 0.000000 1.000000 0.054479 + 5 0.000001 0.037948 0.000000 -0.031468 0.054479 1.000000 + 6 0.037948 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0.006590 0.000000 0.000000 0.000000 0.000000 0.000000 + 28 0.000000 -0.045568 -0.001635 0.007023 0.002158 0.049431 + 29 0.000000 -0.001635 0.006539 0.005753 0.000049 -0.017938 + 30 0.000000 -0.001243 0.001693 0.055469 0.000199 0.000265 + 31 0.000000 -0.000004 0.000003 0.000207 0.000000 0.000002 + 32 0.000000 -0.000123 -0.000026 0.000015 0.000003 0.000546 + 33 0.000000 -0.051540 -0.022401 0.002796 0.004166 0.129838 + 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 35 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 + 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 37 0.000000 -0.000000 0.000000 0.000001 0.000000 0.000000 + 38 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 + 39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 40 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 + 41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 42 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 + 43 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 + 44 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 + 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 46 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 + 47 0.000000 -0.040095 0.062443 0.061086 0.005781 0.005781 + 48 0.000000 -0.223814 0.348558 0.486010 0.101894 0.101891 + 49 0.243271 0.000000 0.000000 0.000000 0.000000 0.000000 + 50 0.000000 0.076616 0.259540 0.193160 0.111303 0.015924 + 51 0.000000 0.259540 -0.160924 0.422348 -0.068444 -0.129686 + 52 0.000000 0.000000 -0.000000 0.005781 0.061085 0.061086 + 53 0.000000 -0.000000 0.000000 0.101891 0.486008 0.486010 + 54 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 55 0.000000 1.000000 0.000000 -0.015924 0.464422 -0.193160 + 56 0.000000 0.000000 1.000000 0.129686 -0.000087 -0.422348 + 57 0.000000 -0.015924 0.129686 1.000000 0.048313 0.014144 + 58 0.000000 0.464422 -0.000087 0.048313 1.000000 0.152207 + 59 0.000000 -0.193160 -0.422348 0.014144 0.152207 1.000000 +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: dvb_sp.ges +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Warning: Geometry matches/Basis set matches and symmetry is to be used + We proceed in good trust that the input orbitals and irreps are correct +MOs were renormalized +MOs were reorthogonalized (Cholesky) +Irrep occupations for operator 0 + Ag - 15 + Bg - 3 + Au - 2 + Bu - 15 + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 24500 ( 0.0 sec) +# of grid points (after weights+screening) ... 22502 ( 0.2 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.3 sec + +Total number of grid points ... 22502 +Total number of batches ... 362 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1125 +Average number of shells per batch ... 26.38 (65.96%) +Average number of basis functions per batch ... 43.32 (72.20%) +Average number of large shells per batch ... 19.63 (74.41%) +Average number of large basis fcns per batch ... 33.05 (76.29%) +Maximum spatial batch extension ... 18.95, 20.84, 44.34 au +Average spatial batch extension ... 3.22, 3.90, 5.33 au + +Time for grid setup = 0.487 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -382.04169037 -382.0416903678 0.000016 0.000016 0.000092 0.000004 diff --git a/ORCA/ORCA3.0/stopiter_orca_scf_large.out b/ORCA/ORCA3.0/stopiter_orca_scf_large.out new file mode 100644 index 0000000..fbfcf05 --- /dev/null +++ b/ORCA/ORCA3.0/stopiter_orca_scf_large.out @@ -0,0 +1,477 @@ + + ***************** + * O R C A * + ***************** + + --- An Ab Initio, DFT and Semiempirical electronic structure package --- + + ###################################################### + # -***- # + # Department of molecular theory and spectroscopy # + # Directorship: Frank Neese # + # Max Planck Institute for Bioinorganic Chemistry # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ###################################################### + + + Program Version 2.9.1 - RELEASE - + + + With contributions from (in alphabetic order): + Ute Becker : Parallelization + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Dimitrios Liakos : Parallel MDCI + Robert Izsak : Overlap fitted RIJCOSX + Christian Kollmar : KDIIS, orbital optimized coupled pair methods, Brueckner methods + Simone Kossmann : Meta GGA functionals, improved MP2 methods + Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS + Christoph Reimann : Effective Core Potentials + Michael Roemelt : Restricted open shell CI + Christoph Riplinger : Improved optimizer, TS searches, QM/MM + Barbara Sandhoefer : DKH, picture change effects + Igor Schapiro : Molecular dynamics + Kantharuban Sivalingam : CASSCF and multireference perturbation theory + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several collegues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme : VdW corrections, initial TS optimization + and many helpful discussions + Ed Valeev : LibInt (2-el integral package), F12 methods + Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) + Frank Weinhold : gennbo (NPA and NBO analysis) + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + +Your calculation utilizes the basis: cc-VDZ +Cite in your paper: + H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). + He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). +Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). +Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) +Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). + +Your calculation utilizes polarization functions from the basis: cc-pVDZ +Cite in your paper: + H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). + He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). +Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). +Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) +Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ +Now building the actual basis set + + +INFO : the flag for use of LIBINT has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = prova.inp +| 1> ! B3LYP/G cc-pVDZ NormalPrint +| 2> * xyz 0 1 +| 3> O 0.5541 -0.7168 2.5451 +| 4> O -0.4144 -0.6445 1.7332 +| 5> O -0.5393 0.4071 1.0372 +| 6> O 2.5562 -2.3144 1.1906 +| 7> H 2.5049 -1.4849 1.7839 +| 8> H 3.4118 -2.6741 1.5288 +| 9> O 1.9395 -1.3655 -1.0638 +| 10> H 2.7195 -0.8391 -1.0652 +| 11> H 2.0366 -1.8494 -0.2154 +| 12> * +| 13> +| 14> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + O 0.554100 -0.716800 2.545100 + O -0.414400 -0.644500 1.733200 + O -0.539300 0.407100 1.037200 + O 2.556200 -2.314400 1.190600 + H 2.504900 -1.484900 1.783900 + H 3.411800 -2.674100 1.528800 + O 1.939500 -1.365500 -1.063800 + H 2.719500 -0.839100 -1.065200 + H 2.036600 -1.849400 -0.215400 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 O 8.0000 0 15.999 1.047097 -1.354556 4.809542 + 1 O 8.0000 0 15.999 -0.783103 -1.217928 3.275273 + 2 O 8.0000 0 15.999 -1.019129 0.769308 1.960024 + 3 O 8.0000 0 15.999 4.830518 -4.373582 2.249908 + 4 H 1.0000 0 1.008 4.733575 -2.806054 3.371082 + 5 H 1.0000 0 1.008 6.447368 -5.053317 2.889013 + 6 O 8.0000 0 15.999 3.665124 -2.580421 -2.010291 + 7 H 1.0000 0 1.008 5.139110 -1.585669 -2.012936 + 8 H 1.0000 0 1.008 3.848616 -3.494860 -0.407047 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + O 0 0 0 0.000000 0.000 0.000 + O 1 0 0 1.265860 0.000 0.000 + O 2 1 0 1.267233 118.364 0.000 + O 1 2 3 2.897482 105.089 260.157 + H 4 1 2 1.021130 41.042 139.792 + H 4 1 2 0.987833 129.733 187.203 + O 4 1 2 2.522509 92.375 34.760 + H 7 4 1 0.941010 90.522 105.359 + H 7 4 1 0.981514 10.841 277.084 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + O 0 0 0 0.000000 0.000 0.000 + O 1 0 0 2.392128 0.000 0.000 + O 2 1 0 2.394723 118.364 0.000 + O 1 2 3 5.475447 105.089 260.157 + H 4 1 2 1.929656 41.042 139.792 + H 4 1 2 1.866734 129.733 187.203 + O 4 1 2 4.766850 92.375 34.760 + H 7 4 1 1.778250 90.522 105.359 + H 7 4 1 1.854793 10.841 277.084 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type O : 17s4p1d contracted to 3s2p1d pattern {881/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0O basis set group => 1 +Atom 1O basis set group => 1 +Atom 2O basis set group => 1 +Atom 3O basis set group => 1 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6O basis set group => 1 +Atom 7H basis set group => 2 +Atom 8H basis set group => 2 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ + + BASIS SET STATISTICS AND STARTUP INFO + + # of primitive gaussian shells ... 130 + # of primitive gaussian functions ... 198 + # of contracted shell ... 42 + # of contracted basis functions ... 90 + Highest angular momentum ... 2 + Maximum contraction depth ... 8 + Integral package used ... LIBINT + Integral threshhold Thresh ... 1.000e-10 + Primitive cut-off TCut ... 1.000e-11 + + + INTEGRAL EVALUATION + + One electron integrals ... done + Pre-screening matrix ... done + Shell pair data ... done ( 0.001 sec) + +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-3 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + + +General Settings: + Integral files IntName .... prova + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 44 + Basis Dimension Dim .... 90 + Nuclear Repulsion ENuc .... 179.0403935221 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Newton-Raphson CNVNR .... off + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... LIBINT + Reset frequeny DirectResetFreq .... 20 + Integral Threshold Thresh .... 1.000e-10 Eh + Primitive CutOff TCut .... 1.000e-11 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Energy Change TolE .... 1.000e-06 Eh + 1-El. energy change .... 1.000e-03 Eh + Orbital Gradient TolG .... 5.000e-05 + Orbital Rotation angle TolX .... 5.000e-05 + DIIS Error TolErr .... 1.000e-06 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.722e-02 +Time for diagonalization ... 0.006 sec +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.340 +Radial Grid Type RadialGrid ... Gauss-Chebyshev +Angular Grid (max. acc.) AngularGrid ... Lebedev-110 +Angular grid pruning method GridPruning ... 3 (G Style) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-10 +Integration weight cutoff WCut ... 1.0000e-14 +Grids for H and He will be reduced by one unit + +# of grid points (after initial pruning) ... 11756 ( 0.0 sec) +# of grid points (after weights+screening) ... 11368 ( 0.0 sec) +nearest neighbour list constructed ... 0.0 sec +Grid point re-assignment to atoms done ... 0.0 sec +Grid point division into batches done ... 0.0 sec +Reduced shell lists constructed in 0.2 sec + +Total number of grid points ... 11368 +Total number of batches ... 183 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1263 +Average number of shells per batch ... 29.08 (69.24%) +Average number of basis functions per batch ... 59.16 (65.73%) +Average number of large shells per batch ... 21.42 (73.65%) +Average number of large basis fcns per batch ... 43.14 (72.92%) +Maximum spatial batch extension ... 18.01, 16.16, 17.44 au +Average spatial batch extension ... 3.98, 4.02, 4.08 au + +Time for grid setup = 0.186 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Setting up the integral package ... done +Initializing the effective Hamiltonian ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.6 sec) + promolecular density results + # of electrons = 43.997818354 + EX = -42.071851720 + EC = -1.562496960 + EX+EC = -43.634348680 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.7 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- + *** Starting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 0 ! + ---------------------------- + Total Energy : -377.960836651297 Eh + Energy Change : -377.960836651297 Eh + MAX-DP : 0.100175793695 + RMS-DP : 0.004437973661 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 43.99982197 (UP= 21.99991099 DN= 21.99991099) + Exchange : -34.27550826 + Correlation : -2.02540957 + + + ---------------------------- + ! ITERATION 1 ! + ---------------------------- + Total Energy : -378.118458080109 Eh + Energy Change : -0.157621428812 Eh + MAX-DP : 0.053240648588 + RMS-DP : 0.002375092508 + Actual Damping : 0.7000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 43.99994143 (UP= 21.99997071 DN= 21.99997071) + Exchange : -34.00291075 + Correlation : -2.01607243 + + ***Turning on DIIS*** + + ---------------------------- + ! ITERATION 2 ! + ---------------------------- + Total Energy : -378.164448985018 Eh + Energy Change : -0.045990904909 Eh + MAX-DP : 0.063333545015 + RMS-DP : 0.002764526366 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 43.99996104 (UP= 21.99998052 DN= 21.99998052) + Exchange : -33.85381907 + Correlation : -2.01070299 + DIIS-Error : 0.037336982535 + + + ---------------------------- + ! ITERATION 3 ! + ---------------------------- + Total Energy : -378.258970844265 Eh + Energy Change : -0.094521859248 Eh + MAX-DP : 0.035003852651 + RMS-DP : 0.001607292579 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 43.99987363 (UP= 21.99993682 DN= 21.99993682) + Exchange : -33.68104916 + Correlation : -2.00441714 + DIIS-Error : 0.080314944665 + DIIS coefficients: + 0.63132 0.36868 + + + ---------------------------- + ! ITERATION 4 ! + ---------------------------- + Total Energy : -378.270648954926 Eh + Energy Change : -0.011678110661 Eh + MAX-DP : 0.018236418413 + RMS-DP : 0.000557658503 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 43.99982729 (UP= 21.99991364 DN= 21.99991364) + Exchange : -33.77722417 + Correlation : -2.00798420 + DIIS-Error : 0.027451149009 + DIIS coefficients: + 0.32709 0.14092 0.53199 + + + ---------------------------- + ! ITERATION 5 ! + ---------------------------- + Total Energy : -378.272149296246 Eh + Energy Change : -0.001500341320 Eh + MAX-DP : 0.004193766624 + RMS-DP : 0.000139546019 + Actual Damping : 0.0000 + Actual Level Shift : 0.2500 Eh + Int. Num. El. : 43.99983373 (UP= 21.99991686 DN= 21.99991686) + Exchange : -33.79547652 + Correlation : -2.00864096 + DIIS-Error : 0.004321100848 + DIIS coefficients: + 0.04887 0.03330 0.13867 0.77915 + + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** + + ---------------------------- + ! ITERATION 6 ! + ---------------------------- + Total Energy : -378.272199786714 Eh + Energy Change : -0.000050490468 Eh + MAX-DP : 0.001743139755 + RMS-DP : 0.000070508787 + Orbital gradient : 0.000744340894 + Orbital Rotation : 0.000744340894 + Actual Damping : 0.0000 + Int. Num. El. : 43.99984352 (UP= 21.99992176 DN= 21.99992176) + Exchange : -33.79460537 + Correlation : -2.00859446 + + *** Restarting incremental Fock matrix formation *** + + ---------------------------- + ! ITERATION 7 ! + ---------------------------- + Total Energy : -378.272210362138 Eh + Energy Change : -0.000010575424 Eh + MAX-DP : 0.003950822745 + RMS-DP : 0.000158301323 + Orbital gradient : 0.000908586743 + Orbital Rotation : 0.005176670438 + Actual Damping : 0.0000 + Int. Num. El. : 43.99984220 (UP= 21.99992110 DN= 21.99992110) + Exchange : -33.79370729 + Correlation : -2.00856350 + + + ---------------------------- + ! ITERATION 8 ! + ---------------------------- + Total Energy : -378.272151804409 Eh + Energy Change : 0.000058557730 Eh + MAX-DP : 0.002885152712 + RMS-DP : 0.000110080925 + Orbital gradient : 0.004465686588 + Orbital Rotation : 0.004540000002 + Actual Damping : 0.0000 + Int. Num. El. : 43.99984466 (UP= 21.99992233 DN= 21.99992233) + Exchange : -33.79380518 + Correlation : -2.00856802 diff --git a/Psi/Psi4/stopiter_psi_dft.out b/Psi/Psi4/stopiter_psi_dft.out new file mode 100644 index 0000000..c521781 --- /dev/null +++ b/Psi/Psi4/stopiter_psi_dft.out @@ -0,0 +1,396 @@ + ----------------------------------------------------------------------- + PSI4: An Open-Source Ab Initio Electronic Structure Package + PSI 4.0.0-beta5 Driver + + J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, + F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, + M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, + W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, + and T. D. Crawford, WIREs Comput. Mol. Sci., (2011) (doi: 10.1002/wcms.93) + + Additional Contributions by + A. E. DePrince, M. Saitow, U. Bozkaya, A. Yu. Sokolov + ----------------------------------------------------------------------- + + Process ID: 31495 + PSI4DATADIR: /usr/local/share/psi + + Using LocalCommunicator (Number of processes = 1) + + Memory level set to 256.000 MB + + ==> Input File <== + +-------------------------------------------------------------------------- +molecule dvb { + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +} + +set { + basis sto-3g + guess sad + reference rks + scf_type pk + dft_functional b3lyp + print_basis true + print_mos true +} + +energy('scf') +oeprop('MULLIKEN_CHARGES', 'LOWDIN_CHARGES', 'MULTIPOLES(5)') +-------------------------------------------------------------------------- + +*** tstart() called on helena +*** at Fri May 9 15:20:35 2014 + + There are an even number of electrons - assuming singlet. + Specify the multiplicity with the MULTP option in the + input if this is incorrect + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, and Andy Simmonett + RKS Reference + 1 Threads, 256 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c2h + Full point group: C2h + + Geometry (in Angstrom), charge = 0, multiplicity = 1: + + Center X Y Z + ------------ ----------------- ----------------- ----------------- + C -1.415253322400 0.230221785400 0.000000000000 + C 1.415253322400 -0.230221785400 0.000000000000 + C -0.495133155800 1.314460867400 0.000000000000 + C 0.495133155800 -1.314460867400 0.000000000000 + C 0.889409043600 1.090949374300 0.000000000000 + C -0.889409043600 -1.090949374300 0.000000000000 + H -0.879551198500 2.343734374800 0.000000000000 + H 0.879551198500 -2.343734374800 0.000000000000 + H 1.577904155700 1.945006127500 0.000000000000 + H -1.577904155700 -1.945006127500 0.000000000000 + C 2.884584496200 -0.521089377800 0.000000000000 + C -2.884584496200 0.521089377800 0.000000000000 + H 3.140335681000 -1.591960568500 0.000000000000 + H -3.140335681000 1.591960568500 0.000000000000 + C 3.880042810300 0.382253542400 0.000000000000 + C -3.880042810300 -0.382253542400 0.000000000000 + H 3.694676585800 1.462438957000 0.000000000000 + H -3.694676585800 -1.462438957000 0.000000000000 + H 4.931645354600 0.071104954300 0.000000000000 + H -4.931645354600 -0.071104954300 0.000000000000 + + Running in c2h symmetry. + + Nuclear repulsion = 445.936978114243459 + + Charge = 0 + Multiplicity = 1 + Electrons = 70 + Nalpha = 35 + Nbeta = 35 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-06 + Density threshold = 1.00e-06 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: STO-3G + Number of shells: 40 + Number of basis function: 60 + Number of Cartesian functions: 60 + Spherical Harmonics?: true + Max angular momentum: 1 + + ==> DFT Potential <== + + => B3LYP Composite Functional <= + + B3LYP Hybrid-GGA Exchange-Correlation Functional + + P.J. Stephens et. al., J. Phys. Chem., 98, 11623-11627, 1994 + + Points = 5000 + Deriv = 1 + GGA = TRUE + Meta = FALSE + + X_LRC = FALSE + X_Hybrid = TRUE + X_Alpha = 2.000000E-01 + X_Omega = 0.000000E+00 + C_LRC = FALSE + C_Hybrid = FALSE + C_SCS_Hybrid = FALSE + C_Alpha = 0.000000E+00 + C_SS_Alpha = 0.000000E+00 + C_OS_Alpha = 0.000000E+00 + + => Exchange Functionals <= + + 0.8000 B3_X + 0.2000 HF + + => Correlation Functionals <= + + 0.1900 VWN3RPA_C + 0.8100 LYP_C + 0.0000 DF-MP2 + + => Molecular Quadrature <= + + Radial Scheme = TREUTLER + Pruning Scheme = FLAT + Nuclear Scheme = TREUTLER + + BS radius alpha = 1 + Pruning alpha = 1 + Radial Points = 75 + Spherical Points = 302 + Total Points = 437558 + Total Blocks = 708 + Max Points = 996 + Max Functions = 56 + + -AO BASIS SET INFORMATION: + Name = STO-3G + Total number of shells = 40 + Number of primitives = 120 + Number of AO = 60 + Number of SO = 60 + Maximum AM = 1 + Spherical Harmonics = TRUE + + -Contraction Scheme: + Atom Type All Primitives // Shells: + ------ ------ -------------------------- + 1 C 6s 3p // 2s 1p + 2 C 6s 3p // 2s 1p + 3 C 6s 3p // 2s 1p + 4 C 6s 3p // 2s 1p + 5 C 6s 3p // 2s 1p + 6 C 6s 3p // 2s 1p + 7 H 3s // 1s + 8 H 3s // 1s + 9 H 3s // 1s + 10 H 3s // 1s + 11 C 6s 3p // 2s 1p + 12 C 6s 3p // 2s 1p + 13 H 3s // 1s + 14 H 3s // 1s + 15 C 6s 3p // 2s 1p + 16 C 6s 3p // 2s 1p + 17 H 3s // 1s + 18 H 3s // 1s + 19 H 3s // 1s + 20 H 3s // 1s + + ==> AO Basis Functions <== + + [ STO-3G ] + spherical + **** + C 1 + S 3 1.00 + 71.61683700 2.70781445 + 13.04509600 2.61888016 + 3.53051220 0.81619058 + S 3 1.00 + 2.94124940 -0.16001719 + 0.68348310 0.21403592 + 0.22228990 0.16153609 + P 3 1.00 + 2.94124940 0.85604451 + 0.68348310 0.53830377 + 0.22228990 0.08527635 + **** + C 3 + S 3 1.00 + 71.61683700 2.70781445 + 13.04509600 2.61888016 + 3.53051220 0.81619058 + S 3 1.00 + 2.94124940 -0.16001719 + 0.68348310 0.21403592 + 0.22228990 0.16153609 + P 3 1.00 + 2.94124940 0.85604451 + 0.68348310 0.53830377 + 0.22228990 0.08527635 + **** + C 5 + S 3 1.00 + 71.61683700 2.70781445 + 13.04509600 2.61888016 + 3.53051220 0.81619058 + S 3 1.00 + 2.94124940 -0.16001719 + 0.68348310 0.21403592 + 0.22228990 0.16153609 + P 3 1.00 + 2.94124940 0.85604451 + 0.68348310 0.53830377 + 0.22228990 0.08527635 + **** + H 7 + S 3 1.00 + 3.42525091 0.27693436 + 0.62391373 0.26783885 + 0.16885540 0.08347367 + **** + H 9 + S 3 1.00 + 3.42525091 0.27693436 + 0.62391373 0.26783885 + 0.16885540 0.08347367 + **** + C 11 + S 3 1.00 + 71.61683700 2.70781445 + 13.04509600 2.61888016 + 3.53051220 0.81619058 + S 3 1.00 + 2.94124940 -0.16001719 + 0.68348310 0.21403592 + 0.22228990 0.16153609 + P 3 1.00 + 2.94124940 0.85604451 + 0.68348310 0.53830377 + 0.22228990 0.08527635 + **** + H 13 + S 3 1.00 + 3.42525091 0.27693436 + 0.62391373 0.26783885 + 0.16885540 0.08347367 + **** + C 15 + S 3 1.00 + 71.61683700 2.70781445 + 13.04509600 2.61888016 + 3.53051220 0.81619058 + S 3 1.00 + 2.94124940 -0.16001719 + 0.68348310 0.21403592 + 0.22228990 0.16153609 + P 3 1.00 + 2.94124940 0.85604451 + 0.68348310 0.53830377 + 0.22228990 0.08527635 + **** + H 17 + S 3 1.00 + 3.42525091 0.27693436 + 0.62391373 0.26783885 + 0.16885540 0.08347367 + **** + H 19 + S 3 1.00 + 3.42525091 0.27693436 + 0.62391373 0.26783885 + 0.16885540 0.08347367 + **** + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + Ag 25 25 0 0 0 0 + Bg 5 5 0 0 0 0 + Au 5 5 0 0 0 0 + Bu 25 25 0 0 0 0 + ------------------------------------------------------- + Total 60 60 35 35 35 0 + ------------------------------------------------------- + + Starting with a DF guess... + + OEINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of atoms: 20 + Number of AO shells: 40 + Number of SO shells: 20 + Number of primitives: 120 + Number of atomic orbitals: 60 + Number of basis functions: 60 + + Number of irreps: 4 + Number of functions per irrep: [ 25 5 5 25 ] + + Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + ==> Integral Setup <== + + ==> DFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory (MB): 183 + Algorithm: Core + Integral Cache: NONE + Schwarz Cutoff: 1E-12 + Fitting Condition: 1E-12 + + => Auxiliary Basis Set <= + + Basis Set: CC-PVDZ-JKFIT + Number of shells: 330 + Number of basis function: 930 + Number of Cartesian functions: 1060 + Spherical Harmonics?: true + Max angular momentum: 3 + + Minimum eigenvalue in the overlap matrix is 1.8147107108E-01. + Using Symmetric Orthogonalization. + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-RKS iter 0: -381.35252418348273 -3.81353e+02 1.16235e-01 + @DF-RKS iter 1: -382.26849617080887 -9.15972e-01 6.26011e-03 + @DF-RKS iter 2: -382.27580611199778 -7.30994e-03 6.25370e-03 DIIS + @DF-RKS iter 3: -382.30224712064404 -2.64410e-02 2.71411e-03 DIIS + @DF-RKS iter 4: -382.30827545228237 -6.02833e-03 3.52284e-04 DIIS + @DF-RKS iter 5: -382.30837495646773 -9.95042e-05 1.22890e-04 DIIS + @DF-RKS iter 6: -382.30838703699055 -1.20805e-05 2.39962e-05 DIIS diff --git a/Psi/Psi4/stopiter_psi_hf.out b/Psi/Psi4/stopiter_psi_hf.out new file mode 100644 index 0000000..bef582d --- /dev/null +++ b/Psi/Psi4/stopiter_psi_hf.out @@ -0,0 +1,344 @@ + ----------------------------------------------------------------------- + PSI4: An Open-Source Ab Initio Electronic Structure Package + PSI 4.0.0-beta5 Driver + + J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, + F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, + M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, + W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, + and T. D. Crawford, WIREs Comput. Mol. Sci., (2011) (doi: 10.1002/wcms.93) + + Additional Contributions by + A. E. DePrince, M. Saitow, U. Bozkaya, A. Yu. Sokolov + ----------------------------------------------------------------------- + + Process ID: 31205 + PSI4DATADIR: /usr/local/share/psi + + Using LocalCommunicator (Number of processes = 1) + + Memory level set to 256.000 MB + + ==> Input File <== + +-------------------------------------------------------------------------- +molecule dvb { + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 +} + +set { + basis sto-3g + guess sad + reference rhf + scf_type pk + print_basis true + print_mos true +} + +energy('scf') +oeprop('MULLIKEN_CHARGES', 'LOWDIN_CHARGES', 'MULTIPOLE(5)') +-------------------------------------------------------------------------- + +*** tstart() called on helena +*** at Fri May 9 15:19:27 2014 + + There are an even number of electrons - assuming singlet. + Specify the multiplicity with the MULTP option in the + input if this is incorrect + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, and Andy Simmonett + RHF Reference + 1 Threads, 256 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c2h + Full point group: C2h + + Geometry (in Angstrom), charge = 0, multiplicity = 1: + + Center X Y Z + ------------ ----------------- ----------------- ----------------- + C -1.415253322400 0.230221785400 0.000000000000 + C 1.415253322400 -0.230221785400 0.000000000000 + C -0.495133155800 1.314460867400 0.000000000000 + C 0.495133155800 -1.314460867400 0.000000000000 + C 0.889409043600 1.090949374300 0.000000000000 + C -0.889409043600 -1.090949374300 0.000000000000 + H -0.879551198500 2.343734374800 0.000000000000 + H 0.879551198500 -2.343734374800 0.000000000000 + H 1.577904155700 1.945006127500 0.000000000000 + H -1.577904155700 -1.945006127500 0.000000000000 + C 2.884584496200 -0.521089377800 0.000000000000 + C -2.884584496200 0.521089377800 0.000000000000 + H 3.140335681000 -1.591960568500 0.000000000000 + H -3.140335681000 1.591960568500 0.000000000000 + C 3.880042810300 0.382253542400 0.000000000000 + C -3.880042810300 -0.382253542400 0.000000000000 + H 3.694676585800 1.462438957000 0.000000000000 + H -3.694676585800 -1.462438957000 0.000000000000 + H 4.931645354600 0.071104954300 0.000000000000 + H -4.931645354600 -0.071104954300 0.000000000000 + + Running in c2h symmetry. + + Nuclear repulsion = 445.936978114243459 + + Charge = 0 + Multiplicity = 1 + Electrons = 70 + Nalpha = 35 + Nbeta = 35 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-06 + Density threshold = 1.00e-06 + Integral threshold = 0.00e+00 + + ==> Primary Basis <== + + Basis Set: STO-3G + Number of shells: 40 + Number of basis function: 60 + Number of Cartesian functions: 60 + Spherical Harmonics?: true + Max angular momentum: 1 + + -AO BASIS SET INFORMATION: + Name = STO-3G + Total number of shells = 40 + Number of primitives = 120 + Number of AO = 60 + Number of SO = 60 + Maximum AM = 1 + Spherical Harmonics = TRUE + + -Contraction Scheme: + Atom Type All Primitives // Shells: + ------ ------ -------------------------- + 1 C 6s 3p // 2s 1p + 2 C 6s 3p // 2s 1p + 3 C 6s 3p // 2s 1p + 4 C 6s 3p // 2s 1p + 5 C 6s 3p // 2s 1p + 6 C 6s 3p // 2s 1p + 7 H 3s // 1s + 8 H 3s // 1s + 9 H 3s // 1s + 10 H 3s // 1s + 11 C 6s 3p // 2s 1p + 12 C 6s 3p // 2s 1p + 13 H 3s // 1s + 14 H 3s // 1s + 15 C 6s 3p // 2s 1p + 16 C 6s 3p // 2s 1p + 17 H 3s // 1s + 18 H 3s // 1s + 19 H 3s // 1s + 20 H 3s // 1s + + ==> AO Basis Functions <== + + [ STO-3G ] + spherical + **** + C 1 + S 3 1.00 + 71.61683700 2.70781445 + 13.04509600 2.61888016 + 3.53051220 0.81619058 + S 3 1.00 + 2.94124940 -0.16001719 + 0.68348310 0.21403592 + 0.22228990 0.16153609 + P 3 1.00 + 2.94124940 0.85604451 + 0.68348310 0.53830377 + 0.22228990 0.08527635 + **** + C 3 + S 3 1.00 + 71.61683700 2.70781445 + 13.04509600 2.61888016 + 3.53051220 0.81619058 + S 3 1.00 + 2.94124940 -0.16001719 + 0.68348310 0.21403592 + 0.22228990 0.16153609 + P 3 1.00 + 2.94124940 0.85604451 + 0.68348310 0.53830377 + 0.22228990 0.08527635 + **** + C 5 + S 3 1.00 + 71.61683700 2.70781445 + 13.04509600 2.61888016 + 3.53051220 0.81619058 + S 3 1.00 + 2.94124940 -0.16001719 + 0.68348310 0.21403592 + 0.22228990 0.16153609 + P 3 1.00 + 2.94124940 0.85604451 + 0.68348310 0.53830377 + 0.22228990 0.08527635 + **** + H 7 + S 3 1.00 + 3.42525091 0.27693436 + 0.62391373 0.26783885 + 0.16885540 0.08347367 + **** + H 9 + S 3 1.00 + 3.42525091 0.27693436 + 0.62391373 0.26783885 + 0.16885540 0.08347367 + **** + C 11 + S 3 1.00 + 71.61683700 2.70781445 + 13.04509600 2.61888016 + 3.53051220 0.81619058 + S 3 1.00 + 2.94124940 -0.16001719 + 0.68348310 0.21403592 + 0.22228990 0.16153609 + P 3 1.00 + 2.94124940 0.85604451 + 0.68348310 0.53830377 + 0.22228990 0.08527635 + **** + H 13 + S 3 1.00 + 3.42525091 0.27693436 + 0.62391373 0.26783885 + 0.16885540 0.08347367 + **** + C 15 + S 3 1.00 + 71.61683700 2.70781445 + 13.04509600 2.61888016 + 3.53051220 0.81619058 + S 3 1.00 + 2.94124940 -0.16001719 + 0.68348310 0.21403592 + 0.22228990 0.16153609 + P 3 1.00 + 2.94124940 0.85604451 + 0.68348310 0.53830377 + 0.22228990 0.08527635 + **** + H 17 + S 3 1.00 + 3.42525091 0.27693436 + 0.62391373 0.26783885 + 0.16885540 0.08347367 + **** + H 19 + S 3 1.00 + 3.42525091 0.27693436 + 0.62391373 0.26783885 + 0.16885540 0.08347367 + **** + + ==> Pre-Iterations <== + + ------------------------------------------------------- + Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc + ------------------------------------------------------- + Ag 25 25 0 0 0 0 + Bg 5 5 0 0 0 0 + Au 5 5 0 0 0 0 + Bu 25 25 0 0 0 0 + ------------------------------------------------------- + Total 60 60 35 35 35 0 + ------------------------------------------------------- + + Starting with a DF guess... + + OEINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of atoms: 20 + Number of AO shells: 40 + Number of SO shells: 20 + Number of primitives: 120 + Number of atomic orbitals: 60 + Number of basis functions: 60 + + Number of irreps: 4 + Number of functions per irrep: [ 25 5 5 25 ] + + Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + ==> Integral Setup <== + + ==> DFJK: Density-Fitted J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + OpenMP threads: 1 + Integrals threads: 1 + Memory (MB): 183 + Algorithm: Core + Integral Cache: NONE + Schwarz Cutoff: 1E-12 + Fitting Condition: 1E-12 + + => Auxiliary Basis Set <= + + Basis Set: CC-PVDZ-JKFIT + Number of shells: 330 + Number of basis function: 930 + Number of Cartesian functions: 1060 + Spherical Harmonics?: true + Max angular momentum: 3 + + Minimum eigenvalue in the overlap matrix is 1.8147107108E-01. + Using Symmetric Orthogonalization. + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @DF-RHF iter 0: -379.39903563530487 -3.79399e+02 1.22406e-01 + @DF-RHF iter 1: -379.50926542578162 -1.10230e-01 1.48231e-02 + @DF-RHF iter 2: -379.75121179218633 -2.41946e-01 3.85556e-03 DIIS + @DF-RHF iter 3: -379.76614390168305 -1.49321e-02 1.54564e-03 DIIS + @DF-RHF iter 4: -379.76804256982945 -1.89867e-03 2.31071e-04 DIIS + @DF-RHF iter 5: -379.76809409007859 -5.15202e-05 2.54658e-05 DIIS diff --git a/QChem/QChem4.2/1e1a_active_0_2.out b/QChem/QChem4.2/stopiter_qchem.out similarity index 100% rename from QChem/QChem4.2/1e1a_active_0_2.out rename to QChem/QChem4.2/stopiter_qchem.out diff --git a/regression.py b/regression.py index 5269d32..eb98c1c 100644 --- a/regression.py +++ b/regression.py @@ -438,15 +438,6 @@ def testPsi_Psi4_dvb_gopt_hf_unconverged_out(logfile): # Q-Chem # -def testQChem_QChem4_2_1e1a_active_0_2_out(logfile): - """A calculation that ends during SCF. - """ - - assert not hasattr(logfile.data, 'scfenergies') - assert hasattr(logfile.data, 'scftargets') - assert hasattr(logfile.data, 'scfvalues') - - def testQChem_QChem4_2_CH3___Na__RS_out(logfile): """An unrestricted fragment job with BSSE correction. diff --git a/regressionfiles.txt b/regressionfiles.txt index 31e5be8..237bdd8 100644 --- a/regressionfiles.txt +++ b/regressionfiles.txt @@ -31,10 +31,13 @@ DALTON/DALTON-2013/b3lyp_energy_dvb_sp_nosym.out DALTON/DALTON-2013/dvb_sp_hf_nosym.out DALTON/DALTON-2013/sp_b3lyp_dvb.out DALTON/DALTON-2013/td_b3lyp_dvb.out +DALTON/DALTON-2015/stopiter_dalton_dft.out +DALTON/DALTON-2015/stopiter_dalton_hf.out GAMESS/Firefly7.1/firefly-FailStationary.out GAMESS/Firefly7.1/triazole_tddft_c1_b3lyp_631Gdp_sp.out GAMESS/Firefly8.0/dvb_gopt_a_unconverged.out GAMESS/Firefly8.0/h2o.log +GAMESS/Firefly8.0/stopiter_firefly.out GAMESS/GAMESS-US2003/bv6010sup1molecule_4.inp.cml_.log GAMESS/GAMESS-US2004/exam01.out GAMESS/GAMESS-US2004/ex.out @@ -75,6 +78,7 @@ GAMESS/GAMESS-US2010/dvb_td.log GAMESS/GAMESS-US2010/n_water.log GAMESS/GAMESS-US2012/dvb_gopt_a_unconverged.out GAMESS/GAMESS-US2012/ScriptBicarbNa1B3LYP-B2Vib-good.gamout +GAMESS/GAMESS-US2012/stopiter_gamess.out GAMESS/GAMESS-US2012/water_gamessUS.log GAMESS/GAMESS-US2013/N-UHF.out GAMESS/PCGAMESS/aomixgamess.log @@ -93,6 +97,9 @@ GAMESS/PCGAMESS/water_mp2.out GAMESS/PCGAMESS/water_mp3.out GAMESS/PCGAMESS/water_mp4.out GAMESS/PCGAMESS/water_mp4_sdtq.out +GAMESS/WinGAMESS/dvb_td_2007.03.24.r1.out +GAMESS/WinGAMESS/dvb_td_trplet_2007.03.24.r1.out +GAMESS/WinGAMESS/WinGAMESS.log GAMESS-UK/GAMESS-UK6.0/dscf_4.out GAMESS-UK/GAMESS-UK6.0/duhf_1.out GAMESS-UK/GAMESS-UK7.0/dvb_gopt_b.out @@ -110,9 +117,8 @@ GAMESS-UK/GAMESS-UK8.0/dvb_gopt_hf_unconverged.out GAMESS-UK/GAMESS-UK8.0/dvb_gopt.out GAMESS-UK/GAMESS-UK8.0/dvb_sp.out GAMESS-UK/GAMESS-UK8.0/dvb_un_sp.out -GAMESS/WinGAMESS/dvb_td_2007.03.24.r1.out -GAMESS/WinGAMESS/dvb_td_trplet_2007.03.24.r1.out -GAMESS/WinGAMESS/WinGAMESS.log +GAMESS-UK/GAMESS-UK8.0/stopiter_gamessuk_dft.out +GAMESS-UK/GAMESS-UK8.0/stopiter_gamessuk_hf.out Gaussian/Gaussian03/AM1_SP.out Gaussian/Gaussian03/anth1.log Gaussian/Gaussian03/anthracene.log @@ -165,6 +171,7 @@ Gaussian/Gaussian09/Ru2bpyen2_H2_freq3.log Gaussian/Gaussian09/water_gaussian.inp.log Gaussian/Gaussian09/benzene_freq.log Gaussian/Gaussian09/benzene_HPfreq.log +Gaussian/Gaussian09/stopiter_gaussian.out Gaussian/Gaussian98/C_bigmult.log Gaussian/Gaussian98/oo-LAN.out Gaussian/Gaussian98/test_Cu2.log @@ -183,16 +190,22 @@ Jaguar/Jaguar6.5/dvb_gopt.out Jaguar/Jaguar6.5/dvb_ir.out Jaguar/Jaguar6.5/dvb_sp.out Jaguar/Jaguar6.5/dvb_un_sp.out +Jaguar/Jaguar8.3/stopiter_jaguar_dft.out +Jaguar/Jaguar8.3/stopiter_jaguar_hf.out Molpro/Molpro2006/C_bigbasis_cart.out Molpro/Molpro2006/thymine.scf.out Molpro/Molpro2008/ch2o_molpro_casscf.out Molpro/Molpro2008/water_molpro.out Molpro/Molpro2012/dvb_gopt_unconverged.out +Molpro/Molpro2012/stopiter_molpro_dft.out +Molpro/Molpro2012/stopiter_molpro_hf.out NWChem/NWChem6.0/dvb_gopt_hf_unconverged.out NWChem/NWChem6.0/dvb_sp_hf_moments_only_octupole.out NWChem/NWChem6.0/dvb_sp_hf_moments_only_quadrupole.out NWChem/NWChem6.0/dvb_sp_ks_warnings.out NWChem/NWChem6.0/hydrogen_atom_UHF_cc-pVDZ.out +NWChem/NWChem6.5/stopiter_nwchem_dft.out +NWChem/NWChem6.5/stopiter_nwchem_hf.out ORCA/ORCA2.6/dvb_gopt.out ORCA/ORCA2.6/dvb_ir.out ORCA/ORCA2.6/dvb_raman.out @@ -213,10 +226,13 @@ ORCA/ORCA2.9/PCB_1_122.out ORCA/ORCA2.9/prova.out ORCA/ORCA3.0/benzene_td_singlets.out ORCA/ORCA3.0/dvb_gopt_unconverged.out +ORCA/ORCA3.0/stopiter_orca_scf_compact.out +ORCA/ORCA3.0/stopiter_orca_scf_large.out Psi/Psi3/water_psi3.log Psi/Psi4/dvb_gopt_hf_unconverged.out Psi/Psi4/psi4.0b5_samples_scf4.out -QChem/QChem4.2/1e1a_active_0_2.out +Psi/Psi4/stopiter_psi_dft.out +Psi/Psi4/stopiter_psi_hf.out QChem/QChem4.2/CH3---Na+_RS.out QChem/QChem4.2/CH3---Na+_RS_SCF.out QChem/QChem4.2/CH4---Na+.out @@ -233,3 +249,4 @@ QChem/QChem4.2/dvb_sp_multipole_10.out QChem/QChem4.2/dvb_sp_omp.out QChem/QChem4.2/dvb_sp_unconverged.out QChem/QChem4.2/qchem_tddft_rpa.out +QChem/QChem4.2/stopiter_qchem.out From 13a12aaece0b2c430465051f6743046f93bd1cb0 Mon Sep 17 00:00:00 2001 From: Eric Berquist Date: Sat, 26 Mar 2016 12:48:32 -0400 Subject: [PATCH 3/5] ADF: files for StopIteration --- ADF/ADF2013.01/stopiter_MoOCl4-sp.adfout | 1261 +++++++++++ ADF/ADF2013.01/stopiter_dvb_sp.adfout | 1882 ++++++++++++++++ ADF/ADF2013.01/stopiter_dvb_sp_b.adfout | 2320 ++++++++++++++++++++ ADF/ADF2013.01/stopiter_dvb_sp_c.adfout | 1992 +++++++++++++++++ ADF/ADF2013.01/stopiter_dvb_sp_d.adfout | 1815 +++++++++++++++ ADF/ADF2013.01/stopiter_dvb_un_sp.adfout | 1963 +++++++++++++++++ ADF/ADF2013.01/stopiter_dvb_un_sp_c.adfout | 1903 ++++++++++++++++ regressionfiles.txt | 7 + 8 files changed, 13143 insertions(+) create mode 100644 ADF/ADF2013.01/stopiter_MoOCl4-sp.adfout create mode 100644 ADF/ADF2013.01/stopiter_dvb_sp.adfout create mode 100644 ADF/ADF2013.01/stopiter_dvb_sp_b.adfout create mode 100644 ADF/ADF2013.01/stopiter_dvb_sp_c.adfout create mode 100644 ADF/ADF2013.01/stopiter_dvb_sp_d.adfout create mode 100644 ADF/ADF2013.01/stopiter_dvb_un_sp.adfout create mode 100644 ADF/ADF2013.01/stopiter_dvb_un_sp_c.adfout diff --git a/ADF/ADF2013.01/stopiter_MoOCl4-sp.adfout b/ADF/ADF2013.01/stopiter_MoOCl4-sp.adfout new file mode 100644 index 0000000..fa008ff --- /dev/null +++ b/ADF/ADF2013.01/stopiter_MoOCl4-sp.adfout @@ -0,0 +1,1261 @@ +(INPUT FILE) + +title MoOCl4, sp bp86 with double zeta basis sets + +MAXMEMORYUSAGE 600MB + + +fragments + Mo Mo.t21 + O O.t21 + Cl Cl.t21 +end + +charge 0 0 +unrestricted + +atoms cartesian + Mo 0.00000 0.00000 0.00000 + O 0.00000 0.00000 1.69619 + Cl -1.59632 -1.59159 -0.59213 + Cl -1.59653 1.59164 -0.59132 + Cl 1.59653 -1.59164 -0.59132 + Cl 1.59632 1.59159 -0.59213 +end + +scf +:: iterations 150 +:: converge 0.00000001 +:: mixing 0.100000000 +end + +::occupation keeporbital=150 + +::EPRINT +:: ORBPOPER -300.0 300.0 +::END + +PRINT Core + +EPRINT +ATOMPOP none +BASPOP none +FRAGPOP none +END + +integration 5.0 + +XC +GGA Becke Perdew +END + +::SOLVATION +:: Solvent epsilon=78.8 radius=1.4 +:: SurfaceType esurf +:: DivisionLevel ND=4 min=0.5 Ofac=0.8 +:: ChargeUpdate Method=conjugate-gradient corr +:: SCF Variational +:: C-Matrix POTENTIAL +:: RADII +:: Cu=1.72 +:: Cl=1.70 +:: SUBEND +::END + + +::geometry +:: optimize +:: converge E=0.0001 Grad=0.001 +:: step rad=0.04 angle=8.0 +:: iterations 60 +:: frequencies +::end + +end input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb19-2014 14:23:11 Nodes: 1 Procs: 1 + + MAXMEMORYUSAGE option has been removed in this version + MoOCl4, sp bp86 with double zeta basis sets + + + + =========================== + A T T A C H E D F I L E S + =========================== + + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: VWN + Gradient Corrections: Becke88 Perdew86 == Not Default == + + SPIN (restricted / unrestr.) + Molecule: UNrestricted == Not Default == + Fragments: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + Fragment File(s) + ---------------- + Mo: + file : Mo.t21 + jobid: ADF 2013.01 RunTime: Feb19-2014 14:23:09 Nodes: 1 Procs: 1 + title: Molybdenum (DZ, 3d frozen) + O: + file : O.t21 + jobid: ADF 2013.01 RunTime: Feb19-2014 14:23:10 Nodes: 1 Procs: 1 + title: Oxygen (DZ) + Cl: + file : Cl.t21 + jobid: ADF 2013.01 RunTime: Feb19-2014 14:23:10 Nodes: 1 Procs: 1 + title: Chlorine (DZ) + + + + ************************************ + * R U N T Y P E : SINGLE POINT * + ************************************ + + + + + =============== + G E O M E T R Y *** 3D Molecule *** + =============== + + + ATOMS + ===== X Y Z CHARGE + (Angstrom) Nucl +Core At.Mass + -------------------------- ---------------- ------- + 1 Mo 0.0000 0.0000 0.0000 42.00 14.00 97.9054 + 2 O 0.0000 0.0000 1.6962 8.00 8.00 15.9949 + 3 Cl -1.5963 -1.5916 -0.5921 17.00 17.00 34.9689 + 4 Cl -1.5965 1.5916 -0.5913 17.00 17.00 34.9689 + 5 Cl 1.5965 -1.5916 -0.5913 17.00 17.00 34.9689 + 6 Cl 1.5963 1.5916 -0.5921 17.00 17.00 34.9689 + + + FRAGMENTS + ========= Atoms in this Fragment Cart. coord.s (Angstrom) + ------------------------------------------------------- + 1 Mo 1 Mo 0.0000 0.0000 0.0000 + 2 O 2 O 0.0000 0.0000 1.6962 + 3 Cl 3 Cl -1.5963 -1.5916 -0.5921 + 4 Cl 4 Cl -1.5965 1.5916 -0.5913 + 5 Cl 5 Cl 1.5965 -1.5916 -0.5913 + 6 Cl 6 Cl 1.5963 1.5916 -0.5921 + + + Interatomic Distance Matrix (Angstrom) + -------------------------------------- + + 1) 0.000 + 2) 1.696 0.000 + 3) 2.331 3.212 0.000 + 4) 2.331 3.212 3.183 0.000 + 5) 2.331 3.212 3.193 4.509 0.000 + 6) 2.331 3.212 4.508 3.193 3.183 0.000 + + Min. Distance = 1.6962 + Max. Distance = 4.5088 + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: C(2) + + Irreducible Representations, including subspecies + ------------------------------------------------- + A + B + + + Configuration of Valence Electrons + ================================== + ( determined in the SCF procedure ) + + Total: 45 (Spin-A) + 45 (Spin-B) + + Net Charge: 0 (Nuclei minus Electrons) + Spin polar: 0 (Spin_A minus Spin_B electrons) + + Aufbau principle for MO occupations will be applied through SCF cycle no. 30 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. +1 + *************************************************************************************************** + + + + **************************************** + * B U I L D : (Fragments, Functions) * + **************************************** + + + + + ======= + S F O s *** (Symmetrized Fragment Orbitals) *** + ======= + + SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the + irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by + an irrep of the molecule and by a few (or only one) generating FOs. + The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in + this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. + + The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) + Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. + + The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis + functions that participate in the description of the SFOs depend on the irrep. The indices of the + involved functions are printed below for each irrep. + (The complete list of primitive basis functions is printed in another section) + + Total nr. of (C)SFOs (summation over all irreps) : 105 + + NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. + + + + === A === + Nr. of SFOs : 55 + Cartesian basis functions that participate in this irrep (total number = 102) : + 1 2 3 6 9 15 10 11 13 16 + 17 36 37 20 23 40 29 35 24 25 + 27 30 31 33 41 42 43 44 47 50 + 51 105 52 106 53 107 54 108 55 109 + 56 110 59 113 62 116 65 119 68 122 + 57 58 111 112 60 61 114 115 63 64 + 117 118 66 67 120 121 69 87 70 88 + 71 89 72 90 73 91 74 92 77 95 + 80 98 83 101 86 104 75 76 93 94 + 78 79 96 97 81 82 99 100 84 85 + 102 103 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 10 2.000 -2.261 au Mo 1.00 1 S 1 + ( -61.519 eV) + 2 11 1.000 -0.152 au Mo 1.00 2 S 1 + ( -4.126 eV) + 3 12 -- 0.083 au Mo 1.00 3 S 1 + ( 2.249 eV) + 4 13 -- 1.956 au Mo 1.00 4 S 1 + ( 53.224 eV) + 5 14 2.000 -1.411 au Mo 1.00 1 P:z 1 + ( -38.401 eV) + 6 15 -- -0.030 au Mo 1.00 2 P:z 1 + ( -0.821 eV) + 7 16 -- 1.165 au Mo 1.00 3 P:z 1 + ( 31.698 eV) + 8 17 1.000 -0.158 au Mo 1.00 1 D:z2 1 + ( -4.304 eV) + 9 18 -- 0.330 au Mo 1.00 2 D:z2 1 + ( 8.991 eV) + 10 19 1.000 -0.158 au Mo 1.00 1 D:x2-y2 1 + ( -4.304 eV) + 11 20 -- 0.330 au Mo 1.00 2 D:x2-y2 1 + ( 8.991 eV) + 12 21 1.000 -0.158 au Mo 1.00 1 D:xy 1 + ( -4.304 eV) + 13 22 -- 0.330 au Mo 1.00 2 D:xy 1 + ( 8.991 eV) + 14 23 2.000 -18.950 au O 1.00 1 S 2 + ( -515.656 eV) + 15 24 2.000 -0.894 au O 1.00 2 S 2 + ( -24.327 eV) + 16 25 -- 0.854 au O 1.00 3 S 2 + ( 23.229 eV) + 17 26 -- 37.403 au O 1.00 4 S 2 + ( 1017.789 eV) + 18 27 1.333 -0.341 au O 1.00 1 P:z 2 + ( -9.292 eV) + 19 28 -- 0.818 au O 1.00 2 P:z 2 + ( 22.261 eV) + 20 29 2.000 -100.768 au Cl 0.71 1 S 3 + ( -2742.024 eV) 0.71 1 S 6 + 21 30 2.000 -9.238 au Cl 0.71 2 S 3 + ( -251.383 eV) 0.71 2 S 6 + 22 31 2.000 -0.761 au Cl 0.71 3 S 3 + ( -20.709 eV) 0.71 3 S 6 + 23 32 -- 0.458 au Cl 0.71 4 S 3 + ( 12.474 eV) 0.71 4 S 6 + 24 33 -- 7.660 au Cl 0.71 5 S 3 + ( 208.434 eV) 0.71 5 S 6 + 25 34 -- 193.692 au Cl 0.71 6 S 3 + ( 5270.625 eV) 0.71 6 S 6 + 26 35 2.000 -7.053 au Cl 0.71 1 P:x 3 + ( -191.919 eV) -0.71 1 P:x 6 + 27 36 1.667 -0.323 au Cl 0.71 2 P:x 3 + ( -8.777 eV) -0.71 2 P:x 6 + 28 37 -- 0.403 au Cl 0.71 3 P:x 3 + ( 10.973 eV) -0.71 3 P:x 6 + 29 38 -- 12.782 au Cl 0.71 4 P:x 3 + ( 347.827 eV) -0.71 4 P:x 6 + 30 39 2.000 -7.053 au Cl 0.71 1 P:y 3 + ( -191.919 eV) -0.71 1 P:y 6 + 31 40 1.667 -0.323 au Cl 0.71 2 P:y 3 + ( -8.777 eV) -0.71 2 P:y 6 + 32 41 -- 0.403 au Cl 0.71 3 P:y 3 + ( 10.973 eV) -0.71 3 P:y 6 + 33 42 -- 12.782 au Cl 0.71 4 P:y 3 + ( 347.827 eV) -0.71 4 P:y 6 + 34 43 2.000 -7.053 au Cl 0.71 1 P:z 3 + ( -191.919 eV) 0.71 1 P:z 6 + 35 44 1.667 -0.323 au Cl 0.71 2 P:z 3 + ( -8.777 eV) 0.71 2 P:z 6 + 36 45 -- 0.403 au Cl 0.71 3 P:z 3 + ( 10.973 eV) 0.71 3 P:z 6 + 37 46 -- 12.782 au Cl 0.71 4 P:z 3 + ( 347.827 eV) 0.71 4 P:z 6 + 38 47 2.000 -100.768 au Cl 0.71 1 S 4 + ( -2742.024 eV) 0.71 1 S 5 + 39 48 2.000 -9.238 au Cl 0.71 2 S 4 + ( -251.383 eV) 0.71 2 S 5 + 40 49 2.000 -0.761 au Cl 0.71 3 S 4 + ( -20.709 eV) 0.71 3 S 5 + 41 50 -- 0.458 au Cl 0.71 4 S 4 + ( 12.474 eV) 0.71 4 S 5 + 42 51 -- 7.660 au Cl 0.71 5 S 4 + ( 208.434 eV) 0.71 5 S 5 + 43 52 -- 193.692 au Cl 0.71 6 S 4 + ( 5270.625 eV) 0.71 6 S 5 + 44 53 2.000 -7.053 au Cl 0.71 1 P:x 4 + ( -191.919 eV) -0.71 1 P:x 5 + 45 54 1.667 -0.323 au Cl 0.71 2 P:x 4 + ( -8.777 eV) -0.71 2 P:x 5 + 46 55 -- 0.403 au Cl 0.71 3 P:x 4 + ( 10.973 eV) -0.71 3 P:x 5 + 47 56 -- 12.782 au Cl 0.71 4 P:x 4 + ( 347.827 eV) -0.71 4 P:x 5 + 48 57 2.000 -7.053 au Cl 0.71 1 P:y 4 + ( -191.919 eV) -0.71 1 P:y 5 + 49 58 1.667 -0.323 au Cl 0.71 2 P:y 4 + ( -8.777 eV) -0.71 2 P:y 5 + 50 59 -- 0.403 au Cl 0.71 3 P:y 4 + ( 10.973 eV) -0.71 3 P:y 5 + 51 60 -- 12.782 au Cl 0.71 4 P:y 4 + ( 347.827 eV) -0.71 4 P:y 5 + 52 61 2.000 -7.053 au Cl 0.71 1 P:z 4 + ( -191.919 eV) 0.71 1 P:z 5 + 53 62 1.667 -0.323 au Cl 0.71 2 P:z 4 + ( -8.777 eV) 0.71 2 P:z 5 + 54 63 -- 0.403 au Cl 0.71 3 P:z 4 + ( 10.973 eV) 0.71 3 P:z 5 + 55 64 -- 12.782 au Cl 0.71 4 P:z 4 + ( 347.827 eV) 0.71 4 P:z 5 + + + + === B === + Nr. of SFOs : 50 + Cartesian basis functions that participate in this irrep (total number = 92) : + 4 5 7 8 12 14 18 19 21 22 + 38 39 26 28 32 34 45 46 48 49 + 51 105 52 106 53 107 54 108 55 109 + 56 110 59 113 62 116 65 119 68 122 + 57 58 111 112 60 61 114 115 63 64 + 117 118 66 67 120 121 69 87 70 88 + 71 89 72 90 73 91 74 92 77 95 + 80 98 83 101 86 104 75 76 93 94 + 78 79 96 97 81 82 99 100 84 85 + 102 103 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 7 2.000 -1.411 au Mo 1.00 1 P:x 1 + ( -38.401 eV) + 2 8 -- -0.030 au Mo 1.00 2 P:x 1 + ( -0.821 eV) + 3 9 -- 1.165 au Mo 1.00 3 P:x 1 + ( 31.698 eV) + 4 10 2.000 -1.411 au Mo 1.00 1 P:y 1 + ( -38.401 eV) + 5 11 -- -0.030 au Mo 1.00 2 P:y 1 + ( -0.821 eV) + 6 12 -- 1.165 au Mo 1.00 3 P:y 1 + ( 31.698 eV) + 7 13 1.000 -0.158 au Mo 1.00 1 D:xz 1 + ( -4.304 eV) + 8 14 -- 0.330 au Mo 1.00 2 D:xz 1 + ( 8.991 eV) + 9 15 1.000 -0.158 au Mo 1.00 1 D:yz 1 + ( -4.304 eV) + 10 16 -- 0.330 au Mo 1.00 2 D:yz 1 + ( 8.991 eV) + 11 17 1.333 -0.341 au O 1.00 1 P:x 2 + ( -9.292 eV) + 12 18 -- 0.818 au O 1.00 2 P:x 2 + ( 22.261 eV) + 13 19 1.333 -0.341 au O 1.00 1 P:y 2 + ( -9.292 eV) + 14 20 -- 0.818 au O 1.00 2 P:y 2 + ( 22.261 eV) + 15 21 2.000 -100.768 au Cl 0.71 1 S 3 + ( -2742.024 eV) -0.71 1 S 6 + 16 22 2.000 -9.238 au Cl 0.71 2 S 3 + ( -251.383 eV) -0.71 2 S 6 + 17 23 2.000 -0.761 au Cl 0.71 3 S 3 + ( -20.709 eV) -0.71 3 S 6 + 18 24 -- 0.458 au Cl 0.71 4 S 3 + ( 12.474 eV) -0.71 4 S 6 + 19 25 -- 7.660 au Cl 0.71 5 S 3 + ( 208.434 eV) -0.71 5 S 6 + 20 26 -- 193.692 au Cl 0.71 6 S 3 + ( 5270.625 eV) -0.71 6 S 6 + 21 27 2.000 -7.053 au Cl 0.71 1 P:x 3 + ( -191.919 eV) 0.71 1 P:x 6 + 22 28 1.667 -0.323 au Cl 0.71 2 P:x 3 + ( -8.777 eV) 0.71 2 P:x 6 + 23 29 -- 0.403 au Cl 0.71 3 P:x 3 + ( 10.973 eV) 0.71 3 P:x 6 + 24 30 -- 12.782 au Cl 0.71 4 P:x 3 + ( 347.827 eV) 0.71 4 P:x 6 + 25 31 2.000 -7.053 au Cl 0.71 1 P:y 3 + ( -191.919 eV) 0.71 1 P:y 6 + 26 32 1.667 -0.323 au Cl 0.71 2 P:y 3 + ( -8.777 eV) 0.71 2 P:y 6 + 27 33 -- 0.403 au Cl 0.71 3 P:y 3 + ( 10.973 eV) 0.71 3 P:y 6 + 28 34 -- 12.782 au Cl 0.71 4 P:y 3 + ( 347.827 eV) 0.71 4 P:y 6 + 29 35 2.000 -7.053 au Cl 0.71 1 P:z 3 + ( -191.919 eV) -0.71 1 P:z 6 + 30 36 1.667 -0.323 au Cl 0.71 2 P:z 3 + ( -8.777 eV) -0.71 2 P:z 6 + 31 37 -- 0.403 au Cl 0.71 3 P:z 3 + ( 10.973 eV) -0.71 3 P:z 6 + 32 38 -- 12.782 au Cl 0.71 4 P:z 3 + ( 347.827 eV) -0.71 4 P:z 6 + 33 39 2.000 -100.768 au Cl 0.71 1 S 4 + ( -2742.024 eV) -0.71 1 S 5 + 34 40 2.000 -9.238 au Cl 0.71 2 S 4 + ( -251.383 eV) -0.71 2 S 5 + 35 41 2.000 -0.761 au Cl 0.71 3 S 4 + ( -20.709 eV) -0.71 3 S 5 + 36 42 -- 0.458 au Cl 0.71 4 S 4 + ( 12.474 eV) -0.71 4 S 5 + 37 43 -- 7.660 au Cl 0.71 5 S 4 + ( 208.434 eV) -0.71 5 S 5 + 38 44 -- 193.692 au Cl 0.71 6 S 4 + ( 5270.625 eV) -0.71 6 S 5 + 39 45 2.000 -7.053 au Cl 0.71 1 P:x 4 + ( -191.919 eV) 0.71 1 P:x 5 + 40 46 1.667 -0.323 au Cl 0.71 2 P:x 4 + ( -8.777 eV) 0.71 2 P:x 5 + 41 47 -- 0.403 au Cl 0.71 3 P:x 4 + ( 10.973 eV) 0.71 3 P:x 5 + 42 48 -- 12.782 au Cl 0.71 4 P:x 4 + ( 347.827 eV) 0.71 4 P:x 5 + 43 49 2.000 -7.053 au Cl 0.71 1 P:y 4 + ( -191.919 eV) 0.71 1 P:y 5 + 44 50 1.667 -0.323 au Cl 0.71 2 P:y 4 + ( -8.777 eV) 0.71 2 P:y 5 + 45 51 -- 0.403 au Cl 0.71 3 P:y 4 + ( 10.973 eV) 0.71 3 P:y 5 + 46 52 -- 12.782 au Cl 0.71 4 P:y 4 + ( 347.827 eV) 0.71 4 P:y 5 + 47 53 2.000 -7.053 au Cl 0.71 1 P:z 4 + ( -191.919 eV) -0.71 1 P:z 5 + 48 54 1.667 -0.323 au Cl 0.71 2 P:z 4 + ( -8.777 eV) -0.71 2 P:z 5 + 49 55 -- 0.403 au Cl 0.71 3 P:z 4 + ( 10.973 eV) -0.71 3 P:z 5 + 50 56 -- 12.782 au Cl 0.71 4 P:z 4 + ( 347.827 eV) -0.71 4 P:z 5 + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis, Frozen Core, Fit) *** + ================================ + + + Atom Type 1 (Mo) + ============== + + Valence Basis Sets: 15 + ----------------------- + 1 S 28.300000 + 2 S 16.400000 + 3 S 8.800000 + 2 P 18.950000 + 3 P 8.700000 + 3 D 10.750000 + 4 S 3.250000 + 4 S 4.850000 + 4 P 2.650000 + 4 P 4.350000 + 4 D 1.300000 + 4 D 3.050000 + 5 S 1.000000 + 5 S 1.800000 + 5 P 1.360000 + + Frozen Core Expansion Sets: 22 + ------------------------------- + 1 S 39.600000 + 1 S 48.950000 + 2 S 17.100000 + 3 S 5.350000 + 3 S 8.700000 + 4 S 3.200000 + 4 S 4.950000 + 5 S 0.850000 + 5 S 1.350000 + 5 S 2.200000 + 2 P 16.300000 + 2 P 23.600000 + 3 P 7.000000 + 3 P 10.050000 + 4 P 2.350000 + 4 P 3.400000 + 4 P 5.000000 + 3 D 6.500000 + 3 D 11.850000 + 4 D 1.050000 + 4 D 2.050000 + 4 D 3.900000 + + Frozen Core Shells + ------------------ + S: 3 + P: 2 + D: 1 + + Frozen Core Expansion Coefficients + ---------------------------------- + 1 S: 8.02082935E-01 2.00524909E-01 2.05712409E-04 7.30531332E-04 -4.07439218E-04 + 2.23379710E-04 -6.13095027E-04 -1.53131207E-05 4.41221519E-05 -8.96759839E-05 + 2 S: -6.65221838E-01 2.37373643E-01 1.11745473E+00 -1.86513455E-02 9.48649471E-03 + -7.35554323E-03 1.75143358E-02 5.98634756E-04 -1.67623560E-03 3.23733022E-03 + 3 S: 3.63572685E-01 -1.60934600E-01 -6.28025085E-01 1.56107509E-01 1.05799107E+00 + 3.68008219E-02 -9.10484147E-02 -3.41025218E-03 9.35690549E-03 -1.73593309E-02 + 2 P: 6.78865741E-01 3.39780620E-01 -1.16657007E-03 5.34947332E-04 5.09263630E-04 + -1.35676108E-03 1.60470810E-03 + 3 P: -3.95612279E-01 -1.07793188E-01 5.14563406E-01 6.46213108E-01 1.56879522E-04 + 4.10977953E-04 -1.36816795E-03 + 3 D: 5.89776435E-01 4.86206229E-01 -2.39972914E-03 6.48346138E-03 -6.98817841E-03 + + Nr. of Electrons in the Core : 28.0 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 52 + ----------------------------------------------------------------------- + 1 S 57.900000 + 2 S 56.840000 + 3 S 51.070000 + 4 S 44.570000 + 5 S 38.470000 + 5 S 27.530000 + 6 S 23.670000 + 6 S 17.400000 + 7 S 14.950000 + 7 S 11.230000 + 7 S 8.430000 + 8 S 7.250000 + 8 S 5.540000 + 8 S 4.230000 + 9 S 3.650000 + 9 S 2.830000 + 9 S 2.190000 + 9 S 1.700000 + 2 P 47.950000 + 3 P 35.820000 + 4 P 26.680000 + 5 P 20.000000 + 6 P 15.120000 + 7 P 11.530000 + 7 P 7.710000 + 8 P 5.940000 + 8 P 4.070000 + 9 P 3.160000 + 9 P 2.210000 + 3 D 39.700000 + 4 D 30.020000 + 5 D 22.810000 + 6 D 17.460000 + 7 D 13.470000 + 7 D 9.110000 + 8 D 7.090000 + 8 D 4.910000 + 9 D 3.850000 + 9 D 2.720000 + 4 F 29.750000 + 5 F 19.710000 + 6 F 13.310000 + 7 F 9.150000 + 7 F 5.530000 + 8 F 3.860000 + 8 F 2.410000 + 5 G 21.500000 + 5 G 12.130000 + 6 G 8.320000 + 6 G 4.920000 + 7 G 3.430000 + 7 G 2.100000 + + Atom Type 2 (O) + ============== + + Valence Basis Sets: 6 + ----------------------- + 1 S 9.800000 + 1 S 6.800000 + 2 S 1.700000 + 2 S 2.820000 + 2 P 3.060000 + 2 P 1.300000 + + Frozen Core Expansion Sets: 0 + ------------------------------- + + Charge Fitting Sets (for the computation of the Coulomb Potential): 22 + ----------------------------------------------------------------------- + 1 S 19.600000 + 2 S 22.600000 + 2 S 15.680000 + 2 S 10.890000 + 2 S 7.560000 + 3 S 7.690000 + 3 S 5.650000 + 3 S 4.150000 + 3 S 3.050000 + 3 S 2.240000 + 2 P 12.860000 + 2 P 7.680000 + 3 P 6.780000 + 3 P 4.390000 + 3 P 2.840000 + 3 D 8.800000 + 3 D 5.580000 + 3 D 3.530000 + 3 D 2.240000 + 4 F 6.200000 + 4 F 3.700000 + 5 G 4.500000 + + Atom Type 3 (Cl) + ============== + + Valence Basis Sets: 10 + ----------------------- + 1 S 20.300000 + 1 S 15.250000 + 2 S 6.250000 + 2 S 4.450000 + 3 S 2.850000 + 3 S 1.750000 + 2 P 8.850000 + 2 P 5.050000 + 3 P 2.500000 + 3 P 1.300000 + + Frozen Core Expansion Sets: 0 + ------------------------------- + + Charge Fitting Sets (for the computation of the Coulomb Potential): 30 + ----------------------------------------------------------------------- + 1 S 40.600000 + 1 S 24.830000 + 2 S 28.080000 + 2 S 19.200000 + 3 S 19.250000 + 3 S 13.970000 + 3 S 10.130000 + 4 S 9.710000 + 4 S 7.320000 + 4 S 5.510000 + 5 S 5.170000 + 5 S 4.000000 + 5 S 3.100000 + 5 S 2.400000 + 2 P 29.150000 + 3 P 21.740000 + 4 P 16.160000 + 4 P 9.600000 + 5 P 7.180000 + 5 P 4.480000 + 5 P 2.800000 + 3 D 21.950000 + 4 D 15.750000 + 4 D 9.040000 + 5 D 6.550000 + 5 D 3.960000 + 5 D 2.400000 + 4 F 5.000000 + 4 F 3.000000 + 5 G 3.500000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + Mo 1 + --------------------------------------------------------------------------- + Core 0 0 0 0 28.300 1 + Core 0 0 0 1 16.400 2 + Core 0 0 0 2 8.800 3 + Core 1 0 0 0 18.950 4 + Core 0 1 0 0 18.950 5 + Core 0 0 1 0 18.950 6 + Core 1 0 0 1 8.700 7 + Core 0 1 0 1 8.700 8 + Core 0 0 1 1 8.700 9 + Core 2 0 0 0 10.750 10 + Core 1 1 0 0 10.750 11 + Core 1 0 1 0 10.750 12 + Core 0 2 0 0 10.750 13 + Core 0 1 1 0 10.750 14 + Core 0 0 2 0 10.750 15 + 0 0 0 3 3.250 16 + 0 0 0 3 4.850 17 + 1 0 0 2 2.650 18 + 0 1 0 2 2.650 19 + 0 0 1 2 2.650 20 + 1 0 0 2 4.350 21 + 0 1 0 2 4.350 22 + 0 0 1 2 4.350 23 + 2 0 0 1 1.300 24 + 1 1 0 1 1.300 25 + 1 0 1 1 1.300 26 + 0 2 0 1 1.300 27 + 0 1 1 1 1.300 28 + 0 0 2 1 1.300 29 + 2 0 0 1 3.050 30 + 1 1 0 1 3.050 31 + 1 0 1 1 3.050 32 + 0 2 0 1 3.050 33 + 0 1 1 1 3.050 34 + 0 0 2 1 3.050 35 + 0 0 0 4 1.000 36 + 0 0 0 4 1.800 37 + 1 0 0 3 1.360 38 + 0 1 0 3 1.360 39 + 0 0 1 3 1.360 40 + + O 2 + --------------------------------------------------------------------------- + 0 0 0 0 9.800 41 + 0 0 0 0 6.800 42 + 0 0 0 1 1.700 43 + 0 0 0 1 2.820 44 + 1 0 0 0 3.060 45 + 0 1 0 0 3.060 46 + 0 0 1 0 3.060 47 + 1 0 0 0 1.300 48 + 0 1 0 0 1.300 49 + 0 0 1 0 1.300 50 + + Cl 3 4 5 6 + --------------------------------------------------------------------------- + 0 0 0 0 20.300 51 69 87 105 + 0 0 0 0 15.250 52 70 88 106 + 0 0 0 1 6.250 53 71 89 107 + 0 0 0 1 4.450 54 72 90 108 + 0 0 0 2 2.850 55 73 91 109 + 0 0 0 2 1.750 56 74 92 110 + 1 0 0 0 8.850 57 75 93 111 + 0 1 0 0 8.850 58 76 94 112 + 0 0 1 0 8.850 59 77 95 113 + 1 0 0 0 5.050 60 78 96 114 + 0 1 0 0 5.050 61 79 97 115 + 0 0 1 0 5.050 62 80 98 116 + 1 0 0 1 2.500 63 81 99 117 + 0 1 0 1 2.500 64 82 100 118 + 0 0 1 1 2.500 65 83 101 119 + 1 0 0 1 1.300 66 84 102 120 + 0 1 0 1 1.300 67 85 103 121 + 0 0 1 1 1.300 68 86 104 122 + + Total number of charge fitting functions (nprimf) 779 + Total number of Cartesian basis functions (naos) 122 + Total number of Cartesian core functions (ncos) 15 + +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000010000 + secondary criterion: 0.0010000000 + + Mix parameter (when DIIS does not apply): 0.2000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 5.0000000000 + ------- Initial precision: 5.0000000000 + Min. precision (optimization): 5.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-06 + ------------------ Fit functions: 0.1000000000E-06 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-08 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-06 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-08 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-08 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 4713 7503 + + + + ==================================================== + Numerical Integration : Voronoi Polyhedra (Te Velde) + ==================================================== + + General Accuracy Parameter : 5.00 + + Symmetry used in the points section: C(2) + + + Summary of the Symmetry Unique Points: + -------------------------------------- + Nr. of used Symmetry Operators 2 + + Points in the Atomic Spheres 3954 + Points in the Atomic Polyhedra 21752 + Points in the Outer Region 6727 + ---------------------------------------------------- + Total 32433 + + Sum of Weights 116956.318522 + + Total nr. of points: 32433 + Nr. of blocks: 254 + Block length: 128 + Nr. of dummy points: 79 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 27.99999987096056 + Relative Error: -4.609E-09 + + + + ===== + S C F + ===== + + + CYCLE 1 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :14...33 ( 1.00 -0.9782) ( 1.00 -0.8063) ( 1.00 -0.7902) ( 1.00 -0.4647) + ( 1.00 -0.4046) ( 1.00 -0.3982) ( 1.00 -0.3954) ( 1.00 -0.3620) + ( 1.00 -0.3343) ( 1.00 -0.3145) ( 0.00 -0.1658) ( 0.00 -0.0751) + ( 0.00 -0.0668) ( 0.00 -0.0237) ( 0.00 0.0975) ( 0.00 0.1607) + ( 0.00 0.3118) ( 0.00 0.3165) ( 0.00 0.3503) ( 0.00 0.4462) + B :13...32 ( 1.00 -0.7899) ( 1.00 -0.7897) ( 1.00 -0.4572) ( 1.00 -0.4572) + ( 1.00 -0.3784) ( 1.00 -0.3781) ( 1.00 -0.3474) ( 1.00 -0.3472) + ( 1.00 -0.3342) ( 1.00 -0.3336) ( 0.00 -0.1235) ( 0.00 -0.1235) + ( 0.00 0.0956) ( 0.00 0.0960) ( 0.00 0.3427) ( 0.00 0.3428) + ( 0.00 0.4209) ( 0.00 0.4211) ( 0.00 0.4922) ( 0.00 0.4930) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :14...33 ( 1.00 -0.9782) ( 1.00 -0.8063) ( 1.00 -0.7902) ( 1.00 -0.4647) + ( 1.00 -0.4046) ( 1.00 -0.3982) ( 1.00 -0.3954) ( 1.00 -0.3620) + ( 1.00 -0.3343) ( 1.00 -0.3145) ( 0.00 -0.1658) ( 0.00 -0.0751) + ( 0.00 -0.0668) ( 0.00 -0.0237) ( 0.00 0.0975) ( 0.00 0.1607) + ( 0.00 0.3118) ( 0.00 0.3165) ( 0.00 0.3503) ( 0.00 0.4462) + B :13...32 ( 1.00 -0.7899) ( 1.00 -0.7897) ( 1.00 -0.4572) ( 1.00 -0.4572) + ( 1.00 -0.3784) ( 1.00 -0.3781) ( 1.00 -0.3474) ( 1.00 -0.3472) + ( 1.00 -0.3342) ( 1.00 -0.3336) ( 0.00 -0.1235) ( 0.00 -0.1235) + ( 0.00 0.0956) ( 0.00 0.0960) ( 0.00 0.3427) ( 0.00 0.3428) + ( 0.00 0.4209) ( 0.00 0.4211) ( 0.00 0.4922) ( 0.00 0.4930) + + Spin polar: 0 (Spin_A minus Spin_B electrons) + + CYCLE 2 + d-Pmat mean: 0.25E-01 + imax= 34: 0.18E+00 + d-Pmat mean: 0.25E-01 + imax= 34: 0.18E+00 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9397) ( 1.00 -0.8188) ( 1.00 -0.8007) ( 1.00 -0.4622) + ( 1.00 -0.4469) ( 1.00 -0.4316) ( 1.00 -0.4156) ( 1.00 -0.3667) + ( 1.00 -0.3368) ( 1.00 -0.3150) ( 0.00 -0.2825) + B :13...23 ( 1.00 -0.7989) ( 1.00 -0.7986) ( 1.00 -0.4561) ( 1.00 -0.4559) + ( 1.00 -0.3868) ( 1.00 -0.3865) ( 1.00 -0.3460) ( 1.00 -0.3458) + ( 1.00 -0.3366) ( 1.00 -0.3361) ( 0.00 -0.2192) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9397) ( 1.00 -0.8188) ( 1.00 -0.8007) ( 1.00 -0.4622) + ( 1.00 -0.4469) ( 1.00 -0.4316) ( 1.00 -0.4156) ( 1.00 -0.3667) + ( 1.00 -0.3368) ( 1.00 -0.3150) ( 0.00 -0.2825) + B :13...23 ( 1.00 -0.7989) ( 1.00 -0.7986) ( 1.00 -0.4561) ( 1.00 -0.4559) + ( 1.00 -0.3868) ( 1.00 -0.3865) ( 1.00 -0.3460) ( 1.00 -0.3458) + ( 1.00 -0.3366) ( 1.00 -0.3361) ( 0.00 -0.2192) + + Spin polar: 0 (Spin_A minus Spin_B electrons) + + CYCLE 3 + d-Pmat mean: 0.24E-01 + imax= 33: 0.36E+00 + d-Pmat mean: 0.24E-01 + imax= 33: 0.36E+00 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -1.0213) ( 1.00 -0.8075) ( 1.00 -0.7888) ( 1.00 -0.5154) + ( 1.00 -0.4566) ( 1.00 -0.4463) ( 1.00 -0.4175) ( 1.00 -0.3586) + ( 1.00 -0.3177) ( 1.00 -0.2959) ( 0.00 -0.2958) + B :13...23 ( 1.00 -0.7846) ( 1.00 -0.7843) ( 1.00 -0.5110) ( 1.00 -0.5110) + ( 1.00 -0.3895) ( 1.00 -0.3893) ( 1.00 -0.3382) ( 1.00 -0.3380) + ( 1.00 -0.3233) ( 1.00 -0.3227) ( 0.00 -0.2574) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -1.0213) ( 1.00 -0.8075) ( 1.00 -0.7888) ( 1.00 -0.5154) + ( 1.00 -0.4566) ( 1.00 -0.4463) ( 1.00 -0.4175) ( 1.00 -0.3586) + ( 1.00 -0.3177) ( 1.00 -0.2959) ( 0.00 -0.2958) + B :13...23 ( 1.00 -0.7846) ( 1.00 -0.7843) ( 1.00 -0.5110) ( 1.00 -0.5110) + ( 1.00 -0.3895) ( 1.00 -0.3893) ( 1.00 -0.3382) ( 1.00 -0.3380) + ( 1.00 -0.3233) ( 1.00 -0.3227) ( 0.00 -0.2574) + + Spin polar: 0 (Spin_A minus Spin_B electrons) + + CYCLE 4 + d-Pmat mean: 0.19E-01 + imax= 33: -0.34E+00 + d-Pmat mean: 0.19E-01 + imax= 33: -0.34E+00 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9671) ( 1.00 -0.8118) ( 1.00 -0.7930) ( 1.00 -0.4729) + ( 1.00 -0.4451) ( 1.00 -0.4320) ( 1.00 -0.4134) ( 1.00 -0.3592) + ( 1.00 -0.3245) ( 1.00 -0.3037) ( 0.00 -0.2823) + B :13...23 ( 1.00 -0.7909) ( 1.00 -0.7893) ( 1.00 -0.4713) ( 1.00 -0.4710) + ( 1.00 -0.3840) ( 1.00 -0.3832) ( 1.00 -0.3382) ( 1.00 -0.3370) + ( 1.00 -0.3287) ( 1.00 -0.3276) ( 0.00 -0.2294) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9671) ( 1.00 -0.8118) ( 1.00 -0.7930) ( 1.00 -0.4729) + ( 1.00 -0.4451) ( 1.00 -0.4320) ( 1.00 -0.4134) ( 1.00 -0.3592) + ( 1.00 -0.3245) ( 1.00 -0.3037) ( 0.00 -0.2823) + B :13...23 ( 1.00 -0.7909) ( 1.00 -0.7893) ( 1.00 -0.4713) ( 1.00 -0.4710) + ( 1.00 -0.3840) ( 1.00 -0.3832) ( 1.00 -0.3382) ( 1.00 -0.3370) + ( 1.00 -0.3287) ( 1.00 -0.3276) ( 0.00 -0.2294) + + Spin polar: 0 (Spin_A minus Spin_B electrons) + + CYCLE 5 + d-Pmat mean: 0.28E-02 + imax= 100: 0.20E-01 + d-Pmat mean: 0.28E-02 + imax= 100: 0.20E-01 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9532) ( 1.00 -0.8144) ( 1.00 -0.7951) ( 1.00 -0.4647) + ( 1.00 -0.4451) ( 1.00 -0.4308) ( 1.00 -0.4132) ( 1.00 -0.3603) + ( 1.00 -0.3274) ( 1.00 -0.3068) ( 0.00 -0.2809) + B :13...23 ( 1.00 -0.7957) ( 1.00 -0.7899) ( 1.00 -0.4630) ( 1.00 -0.4622) + ( 1.00 -0.3852) ( 1.00 -0.3826) ( 1.00 -0.3410) ( 1.00 -0.3371) + ( 1.00 -0.3314) ( 1.00 -0.3285) ( 0.00 -0.2236) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9532) ( 1.00 -0.8144) ( 1.00 -0.7951) ( 1.00 -0.4647) + ( 1.00 -0.4451) ( 1.00 -0.4308) ( 1.00 -0.4132) ( 1.00 -0.3603) + ( 1.00 -0.3274) ( 1.00 -0.3068) ( 0.00 -0.2809) + B :13...23 ( 1.00 -0.7957) ( 1.00 -0.7899) ( 1.00 -0.4630) ( 1.00 -0.4622) + ( 1.00 -0.3852) ( 1.00 -0.3826) ( 1.00 -0.3410) ( 1.00 -0.3371) + ( 1.00 -0.3314) ( 1.00 -0.3285) ( 0.00 -0.2236) + + Spin polar: 0 (Spin_A minus Spin_B electrons) + + CYCLE 6 + d-Pmat mean: 0.15E-02 + imax= 118: 0.12E-01 + d-Pmat mean: 0.15E-02 + imax= 118: 0.12E-01 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8139) ( 1.00 -0.7954) ( 1.00 -0.4644) + ( 1.00 -0.4447) ( 1.00 -0.4304) ( 1.00 -0.4133) ( 1.00 -0.3601) + ( 1.00 -0.3276) ( 1.00 -0.3067) ( 0.00 -0.2806) + B :13...23 ( 1.00 -0.7933) ( 1.00 -0.7922) ( 1.00 -0.4623) ( 1.00 -0.4621) + ( 1.00 -0.3840) ( 1.00 -0.3835) ( 1.00 -0.3393) ( 1.00 -0.3385) + ( 1.00 -0.3305) ( 1.00 -0.3298) ( 0.00 -0.2227) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8139) ( 1.00 -0.7954) ( 1.00 -0.4644) + ( 1.00 -0.4447) ( 1.00 -0.4304) ( 1.00 -0.4133) ( 1.00 -0.3601) + ( 1.00 -0.3276) ( 1.00 -0.3067) ( 0.00 -0.2806) + B :13...23 ( 1.00 -0.7933) ( 1.00 -0.7922) ( 1.00 -0.4623) ( 1.00 -0.4621) + ( 1.00 -0.3840) ( 1.00 -0.3835) ( 1.00 -0.3393) ( 1.00 -0.3385) + ( 1.00 -0.3305) ( 1.00 -0.3298) ( 0.00 -0.2227) + + Spin polar: 0 (Spin_A minus Spin_B electrons) + + CYCLE 7 + d-Pmat mean: 0.14E-02 + imax= 33: -0.10E-01 + d-Pmat mean: 0.14E-02 + imax= 33: -0.10E-01 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8132) ( 1.00 -0.7947) ( 1.00 -0.4634) + ( 1.00 -0.4423) ( 1.00 -0.4278) ( 1.00 -0.4128) ( 1.00 -0.3598) + ( 1.00 -0.3274) ( 1.00 -0.3069) ( 0.00 -0.2772) + B :13...23 ( 1.00 -0.7933) ( 1.00 -0.7912) ( 1.00 -0.4604) ( 1.00 -0.4602) + ( 1.00 -0.3839) ( 1.00 -0.3830) ( 1.00 -0.3396) ( 1.00 -0.3382) + ( 1.00 -0.3307) ( 1.00 -0.3296) ( 0.00 -0.2201) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8132) ( 1.00 -0.7947) ( 1.00 -0.4634) + ( 1.00 -0.4423) ( 1.00 -0.4278) ( 1.00 -0.4128) ( 1.00 -0.3598) + ( 1.00 -0.3274) ( 1.00 -0.3069) ( 0.00 -0.2772) + B :13...23 ( 1.00 -0.7933) ( 1.00 -0.7912) ( 1.00 -0.4604) ( 1.00 -0.4602) + ( 1.00 -0.3839) ( 1.00 -0.3830) ( 1.00 -0.3396) ( 1.00 -0.3382) + ( 1.00 -0.3307) ( 1.00 -0.3296) ( 0.00 -0.2201) + + Spin polar: 0 (Spin_A minus Spin_B electrons) + + CYCLE 8 + d-Pmat mean: 0.24E-02 + imax= 33: -0.18E-01 + d-Pmat mean: 0.24E-02 + imax= 33: -0.18E-01 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9526) ( 1.00 -0.8142) ( 1.00 -0.7959) ( 1.00 -0.4609) + ( 1.00 -0.4399) ( 1.00 -0.4251) ( 1.00 -0.4135) ( 1.00 -0.3609) + ( 1.00 -0.3293) ( 1.00 -0.3088) ( 0.00 -0.2723) + B :13...23 ( 1.00 -0.7938) ( 1.00 -0.7935) ( 1.00 -0.4572) ( 1.00 -0.4571) + ( 1.00 -0.3845) ( 1.00 -0.3843) ( 1.00 -0.3406) ( 1.00 -0.3404) + ( 1.00 -0.3321) ( 1.00 -0.3315) ( 0.00 -0.2149) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9526) ( 1.00 -0.8142) ( 1.00 -0.7959) ( 1.00 -0.4609) + ( 1.00 -0.4399) ( 1.00 -0.4251) ( 1.00 -0.4135) ( 1.00 -0.3609) + ( 1.00 -0.3293) ( 1.00 -0.3088) ( 0.00 -0.2723) + B :13...23 ( 1.00 -0.7938) ( 1.00 -0.7935) ( 1.00 -0.4572) ( 1.00 -0.4571) + ( 1.00 -0.3845) ( 1.00 -0.3843) ( 1.00 -0.3406) ( 1.00 -0.3404) + ( 1.00 -0.3321) ( 1.00 -0.3315) ( 0.00 -0.2149) + + Spin polar: 0 (Spin_A minus Spin_B electrons) + + CYCLE 9 + d-Pmat mean: 0.46E-03 + imax= 34: -0.36E-02 + d-Pmat mean: 0.46E-03 + imax= 34: -0.36E-02 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9526) ( 1.00 -0.8128) ( 1.00 -0.7946) ( 1.00 -0.4601) + ( 1.00 -0.4382) ( 1.00 -0.4235) ( 1.00 -0.4126) ( 1.00 -0.3600) + ( 1.00 -0.3282) ( 1.00 -0.3077) ( 0.00 -0.2701) + B :13...23 ( 1.00 -0.7925) ( 1.00 -0.7922) ( 1.00 -0.4562) ( 1.00 -0.4561) + ( 1.00 -0.3836) ( 1.00 -0.3833) ( 1.00 -0.3397) ( 1.00 -0.3394) + ( 1.00 -0.3311) ( 1.00 -0.3305) ( 0.00 -0.2131) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9526) ( 1.00 -0.8128) ( 1.00 -0.7946) ( 1.00 -0.4601) + ( 1.00 -0.4382) ( 1.00 -0.4235) ( 1.00 -0.4126) ( 1.00 -0.3600) + ( 1.00 -0.3282) ( 1.00 -0.3077) ( 0.00 -0.2701) + B :13...23 ( 1.00 -0.7925) ( 1.00 -0.7922) ( 1.00 -0.4562) ( 1.00 -0.4561) + ( 1.00 -0.3836) ( 1.00 -0.3833) ( 1.00 -0.3397) ( 1.00 -0.3394) + ( 1.00 -0.3311) ( 1.00 -0.3305) ( 0.00 -0.2131) + + Spin polar: 0 (Spin_A minus Spin_B electrons) + + CYCLE 10 + d-Pmat mean: 0.94E-04 + imax= 33: 0.67E-03 + d-Pmat mean: 0.94E-04 + imax= 33: 0.67E-03 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) + ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) + ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) + B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7924) ( 1.00 -0.4567) ( 1.00 -0.4565) + ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3396) + ( 1.00 -0.3312) ( 1.00 -0.3307) ( 0.00 -0.2136) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) + ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) + ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) + B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7924) ( 1.00 -0.4567) ( 1.00 -0.4565) + ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3396) + ( 1.00 -0.3312) ( 1.00 -0.3307) ( 0.00 -0.2136) + + Spin polar: 0 (Spin_A minus Spin_B electrons) + + CYCLE 11 + d-Pmat mean: 0.17E-04 + imax= 100: 0.12E-03 + d-Pmat mean: 0.17E-04 + imax= 100: 0.12E-03 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) + ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) + ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) + B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7925) ( 1.00 -0.4566) ( 1.00 -0.4565) + ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3397) + ( 1.00 -0.3313) ( 1.00 -0.3307) ( 0.00 -0.2136) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :14...24 ( 1.00 -0.9530) ( 1.00 -0.8131) ( 1.00 -0.7948) ( 1.00 -0.4605) + ( 1.00 -0.4385) ( 1.00 -0.4238) ( 1.00 -0.4128) ( 1.00 -0.3602) + ( 1.00 -0.3284) ( 1.00 -0.3079) ( 0.00 -0.2705) + B :13...23 ( 1.00 -0.7927) ( 1.00 -0.7925) ( 1.00 -0.4566) ( 1.00 -0.4565) + ( 1.00 -0.3838) ( 1.00 -0.3836) ( 1.00 -0.3398) ( 1.00 -0.3397) + ( 1.00 -0.3313) ( 1.00 -0.3307) ( 0.00 -0.2136) + + Spin polar: 0 (Spin_A minus Spin_B electrons) diff --git a/ADF/ADF2013.01/stopiter_dvb_sp.adfout b/ADF/ADF2013.01/stopiter_dvb_sp.adfout new file mode 100644 index 0000000..efa31ec --- /dev/null +++ b/ADF/ADF2013.01/stopiter_dvb_sp.adfout @@ -0,0 +1,1882 @@ +(INPUT FILE) +Create H file=/usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/H +XC + GGA Blyp +End +End Input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb19-2014 05:49:59 Nodes: 1 Procs: 1 + + Hydrogen (SZ) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/H + Hydrogen (SZ) + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 1 + P 0 + D 0 + F 0 + ------------------------------------------------- + + Total: 1 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (H) + ============== + + Valence Basis Sets: 1 + ----------------------- + 1 S 1.240000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 11 + ----------------------------------------------------------------------- + 1 S 3.160000 + 1 S 2.090000 + 1 S 1.380000 + 2 S 1.500000 + 2 P 4.000000 + 2 P 2.650000 + 2 P 1.750000 + 3 D 4.000000 + 3 D 2.500000 + 4 F 3.000000 + 5 G 4.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 1 + + Total number of charge fitting functions (nprimf) 50 + Total number of Cartesian basis functions (naos) 1 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 1 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 10.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-11 + ------------------ Fit functions: 0.1000000000E-11 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-13 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 1 1 + + + + ==================================================== + Numerical Integration : Voronoi Polyhedra (Te Velde) + ==================================================== + + General Accuracy Parameter : 10.00 + + Symmetry used in the points section: ATOM + + + Summary of the Symmetry Unique Points: + -------------------------------------- + Nr. of used Symmetry Operators 1 + + Points in the Atomic Spheres 34 + Points in the Atomic Polyhedra 0 + Points in the Outer Region 0 + ---------------------------------------------------- + Total 34 + + Sum of Weights 33854.777883 + + Total nr. of points: 34 + Nr. of blocks: 1 + Block length: 34 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + S :1...1 ( 1.00 -0.1216) + + CYCLE 2 + d-Pmat mean: 0.00E+00 + imax= 1: 0.00E+00 + orbitals (Q,E): + --------------- + S :1...1 ( 1.00 -0.1216) + + SCF CONVERGED + + CYCLE 3 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Setting up for NEW gradients in focky + *** Using FIT density in focky + + Orbital Energies, per Irrep and Spin: + ====================================== + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 1.000 -0.12163331707833E+00 -3.310 0.00E+00 + + + Partially Occupied: + 1 S -0.12163331707833E+00 + + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 H 1.0000 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + Atom-Atom Population Matrix (off-diagonal elements not doubled) + =============================================================== + + 1 : 1.0000 + + + + ============= + Dipole Moment *** (Debye) *** + ============= + + Vector : 0.00000000 0.00000000 0.00000000 + Magnitude: 0.00000000 + + This molecular dipole moment is calculated with analytic integration + + + + ========================================= + Quadrupole Moment (Buckingham convention) *** (a.u.) *** + ========================================= + + quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + + This molecular quadrupole moment is calculated with analytic integration + + + + =============================================================================== + Electrostatic potential at the Nuclei due to valence electrons and other nuclei + =============================================================================== + + Atom Potential + ---- --------- + 1) H 1.23926638 + + + ======================== + No memory problems found + ======================== + + Maximum number of active allocate calls: 264 + + ******************************************************************************* + + A D F E X I T + NORMAL TERMINATION + + + + ================= + Timing Statistics + ================= + + Total Used : CPU= 0.09 System= 0.06 Elapsed= 0.82 + + Calls Section ( Mean, Percentage ) + --------------------------------------------------------------------------------------------------- + 3 >< ................ 0.00 1.05 0.00 1.67 0.05 19.05 + 1 INIT ................ 0.01 6.32 0.00 6.67 0.03 4.06 + 1 GEOMET ................ 0.01 12.63 0.02 35.00 0.11 13.73 + 1 INPUTA ................ 0.00 0.00 0.00 3.33 0.00 0.21 + 1 MAINSY ................ 0.00 0.00 0.00 6.67 0.31 37.31 + 1 SYMFIT ................ 0.00 0.00 0.00 1.67 0.00 0.06 + 1 CORORT ................ 0.00 0.00 0.00 0.00 0.02 2.69 + 1 SYMORB ................ 0.00 0.00 0.00 1.67 0.00 0.14 + 1 FITINT ................ 0.00 3.16 0.00 5.00 0.02 1.84 + 1 CLSMAT ................ 0.00 2.11 0.00 0.00 0.00 0.18 + 1 ORTHON ................ 0.00 0.00 0.00 0.00 0.00 0.20 + 1 GENPT ................ 0.00 4.21 0.00 3.33 0.01 1.08 + 1 PTBAS ................ 0.00 1.05 0.00 1.67 0.00 0.35 + 3 FOCKY ................ 0.01 40.00 0.00 20.00 0.02 6.28 + 3 FOCKTR ................ 0.00 0.00 0.00 1.67 0.00 0.14 + 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.01 + 3 SDIIS ................ 0.00 2.11 0.00 1.67 0.01 4.78 + 3 EMERGE ................ 0.00 2.11 0.00 3.33 0.01 2.17 + 1 COREPS ................ 0.00 0.00 0.00 3.33 0.00 0.48 + 1 POPAN ................ 0.00 2.10 0.00 0.00 0.00 0.37 + 1 DEBYE ................ 0.00 1.05 0.00 0.00 0.00 0.23 + 1 QMPOT ................ 0.00 2.11 0.00 0.00 0.00 0.24 + 1 EXIT PROCEDURE ......... 0.02 20.00 0.00 3.33 0.04 4.40 + + + Currently Open Files (EXIT00) + ==================== + + Unit Access Format Status Type Ident (file) + ------------------------------------------------------- + 3 SEQ FORM TRANSP NORMAL LOGFILE + ( logfile ) + + + Buffered I/O statistics + ======================= + Memory available: 67108864 + Number of records fitting in memory: 16131 + Input : 3.0% of 1091 *4k bytes + Output: 13.8% of 932 *4k bytes + Records from serial files evicted: 0 + others evicted: 0 + Hash table lookups: 5461 with 0 conflicts ( 0.00%) + + *************************************************************************************************** + (LOGFILE) + <05:49:59> ADF 2013.01 RunTime: Feb19-2014 05:49:59 Nodes: 1 Procs: 1 + <05:49:59> Hydrogen (SZ) + <05:49:59> RunType : CREATE + <05:49:59> Net Charge: 0 (Nuclei minus Electrons) + <05:49:59> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.H 0.000000 0.000000 0.000000 + <05:49:59> >>>> CORORT + <05:49:59> >>>> FITINT + <05:49:59> >>>> CLSMAT + <05:49:59> >>>> ORTHON + <05:49:59> >>>> GENPT + <05:49:59> Acc.Num.Int.= 10.000 + <05:49:59> Block Length= 34 + <05:49:59> >>>> PTBAS + <05:49:59> >>>> CYCLE + <05:49:59> 1 + <05:49:59> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <05:49:59> SCF converged + <05:49:59> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <05:49:59> Solutions with partially occupied orbitals may not be + <05:49:59> lowest in energy. You might consider lowering the + <05:49:59> symmetry in the input and explicitly specifying integer + <05:49:59> occupations. In that case always check that you obtain + <05:49:59> an aufbau solution. + <05:49:59> >>>> POPAN + <05:49:59> >>>> DEBYE + <05:50:00> NORMAL TERMINATION + <05:50:00> END +(INPUT FILE) +Create C file=/usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/C +XC + GGA Blyp +End +End Input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb19-2014 05:50:00 Nodes: 1 Procs: 1 + + Carbon (SZ) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/C + Carbon (SZ) + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 2*2 + P 2 + D 0 + F 0 + ------------------------------------------------- + + Total: 6 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 3 + ----------------------- + 1 S 5.670000 + 2 S 1.720000 + 2 P 1.720000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 22 + ----------------------------------------------------------------------- + 1 S 11.340000 + 2 S 13.540000 + 2 S 9.660000 + 2 S 6.890000 + 2 S 4.920000 + 3 S 5.130000 + 3 S 3.860000 + 3 S 2.900000 + 3 S 2.180000 + 3 S 1.640000 + 2 P 7.390000 + 2 P 4.710000 + 3 P 4.410000 + 3 P 3.020000 + 3 P 2.060000 + 3 D 3.440000 + 3 D 2.690000 + 3 D 2.100000 + 3 D 1.640000 + 4 F 5.400000 + 4 F 3.550000 + 5 G 4.500000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 + 0 0 0 1 1.720 2 + 1 0 0 0 1.720 3 + 0 1 0 0 1.720 4 + 0 0 1 0 1.720 5 + + Total number of charge fitting functions (nprimf) 84 + Total number of Cartesian basis functions (naos) 5 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 + 0 0 0 1 1.720 2 + 1 0 0 0 1.720 3 + 0 1 0 0 1.720 4 + 0 0 1 0 1.720 5 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 10.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-11 + ------------------ Fit functions: 0.1000000000E-11 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-13 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 15 15 + + + + ==================================================== + Numerical Integration : Voronoi Polyhedra (Te Velde) + ==================================================== + + General Accuracy Parameter : 10.00 + + Symmetry used in the points section: ATOM + + + Summary of the Symmetry Unique Points: + -------------------------------------- + Nr. of used Symmetry Operators 1 + + Points in the Atomic Spheres 48 + Points in the Atomic Polyhedra 0 + Points in the Outer Region 0 + ---------------------------------------------------- + Total 48 + + Sum of Weights 58501.056183 + + Total nr. of points: 48 + Nr. of blocks: 1 + Block length: 48 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) + P :1...1 ( 2.00 -3.0741) + + CYCLE 2 + d-Pmat mean: 0.00E+00 + imax= 5: 0.00E+00 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) + P :1...1 ( 2.00 -0.0244) + + SCF CONVERGED + + CYCLE 3 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Setting up for NEW gradients in focky + *** Using FIT density in focky + + Orbital Energies, per Irrep and Spin: + ====================================== + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 2.000 -0.97601381783327E+01 -265.587 0.00E+00 + 2 2.000 -0.36369143932963E+00 -9.897 0.00E+00 + P + 1 2.000 -0.24432272455359E-01 -0.665 0.00E+00 + + + Partially Occupied: + 1 P -0.24432272455359E-01 + + HOMO : 2 S -0.36369143932963E+00 + + + + Orbital Energies, all Irreps + ======================================== + + Irrep no. (spin) Occup E (au) E (eV) + --------------------------------------------------------------------------- + S 1 2.00 -0.97601381783327E+01 -265.5869 + S 2 2.00 -0.36369143932963E+00 -9.8965 + P 1 2.00 -0.24432272455359E-01 -0.6648 + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + Atom-Atom Population Matrix (off-diagonal elements not doubled) + =============================================================== + + 1 : 6.0000 + + + + ============= + Dipole Moment *** (Debye) *** + ============= + + Vector : 0.00000000 0.00000000 0.00000000 + Magnitude: 0.00000000 + + This molecular dipole moment is calculated with analytic integration + + + + ========================================= + Quadrupole Moment (Buckingham convention) *** (a.u.) *** + ========================================= + + quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + + This molecular quadrupole moment is calculated with analytic integration + + + + =============================================================================== + Electrostatic potential at the Nuclei due to valence electrons and other nuclei + =============================================================================== + + Atom Potential + ---- --------- + 1) C 14.98166635 + + + ======================== + No memory problems found + ======================== + + Maximum number of active allocate calls: 300 + + ******************************************************************************* + + A D F E X I T + NORMAL TERMINATION + + + + ================= + Timing Statistics + ================= + + Total Used : CPU= 0.12 System= 0.05 Elapsed= 0.61 + + Calls Section ( Mean, Percentage ) + --------------------------------------------------------------------------------------------------- + 3 >< ................ 0.00 0.86 0.00 1.89 0.00 0.66 + 1 INIT ................ 0.01 8.62 0.00 3.77 0.04 6.89 + 1 GEOMET ................ 0.01 5.17 0.02 43.40 0.05 8.21 + 1 INPUTA ................ 0.00 0.86 0.00 0.00 0.00 0.28 + 1 MAINSY ................ 0.00 2.59 0.00 3.77 0.03 5.27 + 1 SYMFIT ................ 0.00 0.00 0.00 0.00 0.00 0.08 + 1 CORORT ................ 0.00 0.86 0.00 0.00 0.00 0.24 + 1 SYMORB ................ 0.00 0.00 0.00 0.00 0.00 0.19 + 1 FITINT ................ 0.00 3.45 0.01 11.32 0.02 2.69 + 1 CLSMAT ................ 0.00 0.00 0.00 1.89 0.00 0.26 + 1 ORTHON ................ 0.00 0.86 0.00 0.00 0.01 1.46 + 1 GENPT ................ 0.01 6.03 0.00 3.77 0.03 4.59 + 1 PTBAS ................ 0.00 0.86 0.00 1.89 0.00 0.54 + 3 FOCKY ................ 0.02 49.14 0.00 13.21 0.02 11.33 + 3 FOCKTR ................ 0.00 0.00 0.00 0.00 0.00 0.22 + 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.02 + 3 SDIIS ................ 0.00 0.00 0.00 1.89 0.01 5.09 + 3 EMERGE ................ 0.00 3.45 0.00 1.89 0.01 2.81 + 1 COREPS ................ 0.00 0.86 0.00 1.89 0.00 0.74 + 1 POPAN ................ 0.00 1.72 0.00 1.89 0.14 23.38 + 1 DEBYE ................ 0.00 0.00 0.00 0.00 0.11 18.00 + 1 QMPOT ................ 0.00 0.86 0.00 1.89 0.00 0.39 + 1 EXIT PROCEDURE ......... 0.02 13.79 0.00 5.66 0.04 6.67 + + + Currently Open Files (EXIT00) + ==================== + + Unit Access Format Status Type Ident (file) + ------------------------------------------------------- + 3 SEQ FORM TRANSP NORMAL LOGFILE + ( logfile ) + + + Buffered I/O statistics + ======================= + Memory available: 67108864 + Number of records fitting in memory: 16131 + Input : 2.5% of 1323 *4k bytes + Output: 13.4% of 1049 *4k bytes + Records from serial files evicted: 0 + others evicted: 0 + Hash table lookups: 6458 with 0 conflicts ( 0.00%) + + *************************************************************************************************** + (LOGFILE) + <05:49:59> ADF 2013.01 RunTime: Feb19-2014 05:49:59 Nodes: 1 Procs: 1 + <05:49:59> Hydrogen (SZ) + <05:49:59> RunType : CREATE + <05:49:59> Net Charge: 0 (Nuclei minus Electrons) + <05:49:59> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.H 0.000000 0.000000 0.000000 + <05:49:59> >>>> CORORT + <05:49:59> >>>> FITINT + <05:49:59> >>>> CLSMAT + <05:49:59> >>>> ORTHON + <05:49:59> >>>> GENPT + <05:49:59> Acc.Num.Int.= 10.000 + <05:49:59> Block Length= 34 + <05:49:59> >>>> PTBAS + <05:49:59> >>>> CYCLE + <05:49:59> 1 + <05:49:59> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <05:49:59> SCF converged + <05:49:59> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <05:49:59> Solutions with partially occupied orbitals may not be + <05:49:59> lowest in energy. You might consider lowering the + <05:49:59> symmetry in the input and explicitly specifying integer + <05:49:59> occupations. In that case always check that you obtain + <05:49:59> an aufbau solution. + <05:49:59> >>>> POPAN + <05:49:59> >>>> DEBYE + <05:50:00> NORMAL TERMINATION + <05:50:00> END + <05:50:00> ADF 2013.01 RunTime: Feb19-2014 05:50:00 Nodes: 1 Procs: 1 + <05:50:00> Carbon (SZ) + <05:50:00> RunType : CREATE + <05:50:00> Net Charge: 0 (Nuclei minus Electrons) + <05:50:00> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.C 0.000000 0.000000 0.000000 + <05:50:00> >>>> CORORT + <05:50:00> >>>> FITINT + <05:50:00> >>>> CLSMAT + <05:50:00> >>>> ORTHON + <05:50:00> >>>> GENPT + <05:50:00> Acc.Num.Int.= 10.000 + <05:50:00> Block Length= 48 + <05:50:00> >>>> PTBAS + <05:50:00> >>>> CYCLE + <05:50:00> 1 + <05:50:00> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <05:50:00> SCF converged + <05:50:00> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <05:50:00> Solutions with partially occupied orbitals may not be + <05:50:00> lowest in energy. You might consider lowering the + <05:50:00> symmetry in the input and explicitly specifying integer + <05:50:00> occupations. In that case always check that you obtain + <05:50:00> an aufbau solution. + <05:50:00> >>>> POPAN + <05:50:00> >>>> DEBYE + <05:50:00> NORMAL TERMINATION + <05:50:00> END +(INPUT FILE) +title 1,4-divinyl-benzene, SZ, BLYP + +charge 0 0 +atoms + C -1.275568 0.692949 0.000000 + C -1.211011 -0.742036 0.000000 + C 0.032360 -1.415271 0.000000 + C 1.275568 -0.692949 0.000000 + C 1.211011 0.742036 0.000000 + H -2.143529 -1.330976 0.000000 + H 0.053320 -2.519080 0.000000 + H 2.143529 1.330976 0.000000 + C 2.571440 -1.457016 0.000000 + C 3.824633 -0.930233 0.000000 + H 4.012223 0.154429 0.000000 + H 2.455501 -2.556634 0.000000 + H 4.714807 -1.577980 0.000000 + C -2.571440 1.457016 0.000000 + H -2.455501 2.556634 0.000000 + C -3.824633 0.930233 0.000000 + H -4.012223 -0.154429 0.000000 + H -4.714807 1.577980 0.000000 + C -0.032360 1.415271 0.000000 + H -0.053320 2.519080 0.000000 +end + +XC + GGA Blyp +end + +Fragments +H t21.H +C t21.C +End +end input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb19-2014 05:50:00 Nodes: 1 Procs: 1 + + 1,4-divinyl-benzene, SZ, BLYP + + + + =========================== + A T T A C H E D F I L E S + =========================== + + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + Fragments: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + Fragment File(s) + ---------------- + C: + file : t21.C + jobid: ADF 2013.01 RunTime: Feb19-2014 05:50:00 Nodes: 1 Procs: 1 + title: Carbon (SZ) + H: + file : t21.H + jobid: ADF 2013.01 RunTime: Feb19-2014 05:49:59 Nodes: 1 Procs: 1 + title: Hydrogen (SZ) + + + + ************************************ + * R U N T Y P E : SINGLE POINT * + ************************************ + + + + + =============== + G E O M E T R Y *** Planar Molecule *** + =============== + + + ATOMS + ===== X Y Z CHARGE + (Angstrom) Nucl +Core At.Mass + -------------------------- ---------------- ------- + 1 C -1.2756 0.6929 0.0000 6.00 6.00 12.0000 + 2 C -1.2110 -0.7420 0.0000 6.00 6.00 12.0000 + 3 C 0.0324 -1.4153 0.0000 6.00 6.00 12.0000 + 4 C 1.2756 -0.6929 0.0000 6.00 6.00 12.0000 + 5 C 1.2110 0.7420 0.0000 6.00 6.00 12.0000 + 6 H -2.1435 -1.3310 0.0000 1.00 1.00 1.0078 + 7 H 0.0533 -2.5191 0.0000 1.00 1.00 1.0078 + 8 H 2.1435 1.3310 0.0000 1.00 1.00 1.0078 + 9 C 2.5714 -1.4570 0.0000 6.00 6.00 12.0000 + 10 C 3.8246 -0.9302 0.0000 6.00 6.00 12.0000 + 11 H 4.0122 0.1544 0.0000 1.00 1.00 1.0078 + 12 H 2.4555 -2.5566 0.0000 1.00 1.00 1.0078 + 13 H 4.7148 -1.5780 0.0000 1.00 1.00 1.0078 + 14 C -2.5714 1.4570 0.0000 6.00 6.00 12.0000 + 15 H -2.4555 2.5566 0.0000 1.00 1.00 1.0078 + 16 C -3.8246 0.9302 0.0000 6.00 6.00 12.0000 + 17 H -4.0122 -0.1544 0.0000 1.00 1.00 1.0078 + 18 H -4.7148 1.5780 0.0000 1.00 1.00 1.0078 + 19 C -0.0324 1.4153 0.0000 6.00 6.00 12.0000 + 20 H -0.0533 2.5191 0.0000 1.00 1.00 1.0078 + + + FRAGMENTS + ========= Atoms in this Fragment Cart. coord.s (Angstrom) + ------------------------------------------------------- + 1 C 1 C -1.2756 0.6929 0.0000 + 2 C 2 C -1.2110 -0.7420 0.0000 + 3 C 3 C 0.0324 -1.4153 0.0000 + 4 C 4 C 1.2756 -0.6929 0.0000 + 5 C 5 C 1.2110 0.7420 0.0000 + 6 C 9 C 2.5714 -1.4570 0.0000 + 7 C 10 C 3.8246 -0.9302 0.0000 + 8 C 14 C -2.5714 1.4570 0.0000 + 9 C 16 C -3.8246 0.9302 0.0000 + 10 C 19 C -0.0324 1.4153 0.0000 + 11 H 6 H -2.1435 -1.3310 0.0000 + 12 H 7 H 0.0533 -2.5191 0.0000 + 13 H 8 H 2.1435 1.3310 0.0000 + 14 H 11 H 4.0122 0.1544 0.0000 + 15 H 12 H 2.4555 -2.5566 0.0000 + 16 H 13 H 4.7148 -1.5780 0.0000 + 17 H 15 H -2.4555 2.5566 0.0000 + 18 H 17 H -4.0122 -0.1544 0.0000 + 19 H 18 H -4.7148 1.5780 0.0000 + 20 H 20 H -0.0533 2.5191 0.0000 + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: C(2H) + + Irreducible Representations, including subspecies + ------------------------------------------------- + A.g + B.g + A.u + B.u + + + Configuration of Valence Electrons + ================================== + ( determined in the SCF procedure ) + + Total: 70 + + Net Charge: 0 (Nuclei minus Electrons) + + Aufbau principle for MO occupations will be applied through SCF cycle no. 30 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. +1 + *************************************************************************************************** + + + + **************************************** + * B U I L D : (Fragments, Functions) * + **************************************** + + + + + ======= + S F O s *** (Symmetrized Fragment Orbitals) *** + ======= + + SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the + irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by + an irrep of the molecule and by a few (or only one) generating FOs. + The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in + this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. + + The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) + Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. + + The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis + functions that participate in the description of the SFOs depend on the irrep. The indices of the + involved functions are printed below for each irrep. + (The complete list of primitive basis functions is printed in another section) + + Total nr. of (C)SFOs (summation over all irreps) : 60 + + NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. + + + + === A.g === + Nr. of SFOs : 25 + Cartesian basis functions that participate in this irrep (total number = 50) : + 1 16 2 17 3 4 18 19 6 21 + 7 22 8 9 23 24 11 46 12 47 + 13 14 48 49 26 36 27 37 28 29 + 38 39 31 41 32 42 33 34 43 44 + 51 53 52 60 54 58 55 57 56 59 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 2.000 -9.760 au C 0.71 1 S 1 + ( -265.587 eV) 0.71 1 S 4 + 2 2 2.000 -0.364 au C 0.71 2 S 1 + ( -9.897 eV) 0.71 2 S 4 + 3 3 0.667 -0.024 au C 0.71 1 P:x 1 + ( -0.665 eV) -0.71 1 P:x 4 + 4 4 0.667 -0.024 au C 0.71 1 P:y 1 + ( -0.665 eV) -0.71 1 P:y 4 + 5 5 2.000 -9.760 au C 0.71 1 S 2 + ( -265.587 eV) 0.71 1 S 5 + 6 6 2.000 -0.364 au C 0.71 2 S 2 + ( -9.897 eV) 0.71 2 S 5 + 7 7 0.667 -0.024 au C 0.71 1 P:x 2 + ( -0.665 eV) -0.71 1 P:x 5 + 8 8 0.667 -0.024 au C 0.71 1 P:y 2 + ( -0.665 eV) -0.71 1 P:y 5 + 9 9 2.000 -9.760 au C 0.71 1 S 3 + ( -265.587 eV) 0.71 1 S 10 + 10 10 2.000 -0.364 au C 0.71 2 S 3 + ( -9.897 eV) 0.71 2 S 10 + 11 11 0.667 -0.024 au C 0.71 1 P:x 3 + ( -0.665 eV) -0.71 1 P:x 10 + 12 12 0.667 -0.024 au C 0.71 1 P:y 3 + ( -0.665 eV) -0.71 1 P:y 10 + 13 13 2.000 -9.760 au C 0.71 1 S 6 + ( -265.587 eV) 0.71 1 S 8 + 14 14 2.000 -0.364 au C 0.71 2 S 6 + ( -9.897 eV) 0.71 2 S 8 + 15 15 0.667 -0.024 au C 0.71 1 P:x 6 + ( -0.665 eV) -0.71 1 P:x 8 + 16 16 0.667 -0.024 au C 0.71 1 P:y 6 + ( -0.665 eV) -0.71 1 P:y 8 + 17 17 2.000 -9.760 au C 0.71 1 S 7 + ( -265.587 eV) 0.71 1 S 9 + 18 18 2.000 -0.364 au C 0.71 2 S 7 + ( -9.897 eV) 0.71 2 S 9 + 19 19 0.667 -0.024 au C 0.71 1 P:x 7 + ( -0.665 eV) -0.71 1 P:x 9 + 20 20 0.667 -0.024 au C 0.71 1 P:y 7 + ( -0.665 eV) -0.71 1 P:y 9 + 21 21 1.000 -0.122 au H 0.71 1 S 11 + ( -3.310 eV) 0.71 1 S 13 + 22 22 1.000 -0.122 au H 0.71 1 S 12 + ( -3.310 eV) 0.71 1 S 20 + 23 23 1.000 -0.122 au H 0.71 1 S 14 + ( -3.310 eV) 0.71 1 S 18 + 24 24 1.000 -0.122 au H 0.71 1 S 15 + ( -3.310 eV) 0.71 1 S 17 + 25 25 1.000 -0.122 au H 0.71 1 S 16 + ( -3.310 eV) 0.71 1 S 19 + + + + === B.g === + Nr. of SFOs : 5 + Cartesian basis functions that participate in this irrep (total number = 10) : + 5 20 10 25 15 50 30 40 35 45 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 0.667 -0.024 au C 0.71 1 P:z 1 + ( -0.665 eV) -0.71 1 P:z 4 + 2 2 0.667 -0.024 au C 0.71 1 P:z 2 + ( -0.665 eV) -0.71 1 P:z 5 + 3 3 0.667 -0.024 au C 0.71 1 P:z 3 + ( -0.665 eV) -0.71 1 P:z 10 + 4 4 0.667 -0.024 au C 0.71 1 P:z 6 + ( -0.665 eV) -0.71 1 P:z 8 + 5 5 0.667 -0.024 au C 0.71 1 P:z 7 + ( -0.665 eV) -0.71 1 P:z 9 + + + + === A.u === + Nr. of SFOs : 5 + Cartesian basis functions that participate in this irrep (total number = 10) : + 5 20 10 25 15 50 30 40 35 45 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 0.667 -0.024 au C 0.71 1 P:z 1 + ( -0.665 eV) 0.71 1 P:z 4 + 2 2 0.667 -0.024 au C 0.71 1 P:z 2 + ( -0.665 eV) 0.71 1 P:z 5 + 3 3 0.667 -0.024 au C 0.71 1 P:z 3 + ( -0.665 eV) 0.71 1 P:z 10 + 4 4 0.667 -0.024 au C 0.71 1 P:z 6 + ( -0.665 eV) 0.71 1 P:z 8 + 5 5 0.667 -0.024 au C 0.71 1 P:z 7 + ( -0.665 eV) 0.71 1 P:z 9 + + + + === B.u === + Nr. of SFOs : 25 + Cartesian basis functions that participate in this irrep (total number = 50) : + 1 16 2 17 3 4 18 19 6 21 + 7 22 8 9 23 24 11 46 12 47 + 13 14 48 49 26 36 27 37 28 29 + 38 39 31 41 32 42 33 34 43 44 + 51 53 52 60 54 58 55 57 56 59 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 2.000 -9.760 au C 0.71 1 S 1 + ( -265.587 eV) -0.71 1 S 4 + 2 2 2.000 -0.364 au C 0.71 2 S 1 + ( -9.897 eV) -0.71 2 S 4 + 3 3 0.667 -0.024 au C 0.71 1 P:x 1 + ( -0.665 eV) 0.71 1 P:x 4 + 4 4 0.667 -0.024 au C 0.71 1 P:y 1 + ( -0.665 eV) 0.71 1 P:y 4 + 5 5 2.000 -9.760 au C 0.71 1 S 2 + ( -265.587 eV) -0.71 1 S 5 + 6 6 2.000 -0.364 au C 0.71 2 S 2 + ( -9.897 eV) -0.71 2 S 5 + 7 7 0.667 -0.024 au C 0.71 1 P:x 2 + ( -0.665 eV) 0.71 1 P:x 5 + 8 8 0.667 -0.024 au C 0.71 1 P:y 2 + ( -0.665 eV) 0.71 1 P:y 5 + 9 9 2.000 -9.760 au C 0.71 1 S 3 + ( -265.587 eV) -0.71 1 S 10 + 10 10 2.000 -0.364 au C 0.71 2 S 3 + ( -9.897 eV) -0.71 2 S 10 + 11 11 0.667 -0.024 au C 0.71 1 P:x 3 + ( -0.665 eV) 0.71 1 P:x 10 + 12 12 0.667 -0.024 au C 0.71 1 P:y 3 + ( -0.665 eV) 0.71 1 P:y 10 + 13 13 2.000 -9.760 au C 0.71 1 S 6 + ( -265.587 eV) -0.71 1 S 8 + 14 14 2.000 -0.364 au C 0.71 2 S 6 + ( -9.897 eV) -0.71 2 S 8 + 15 15 0.667 -0.024 au C 0.71 1 P:x 6 + ( -0.665 eV) 0.71 1 P:x 8 + 16 16 0.667 -0.024 au C 0.71 1 P:y 6 + ( -0.665 eV) 0.71 1 P:y 8 + 17 17 2.000 -9.760 au C 0.71 1 S 7 + ( -265.587 eV) -0.71 1 S 9 + 18 18 2.000 -0.364 au C 0.71 2 S 7 + ( -9.897 eV) -0.71 2 S 9 + 19 19 0.667 -0.024 au C 0.71 1 P:x 7 + ( -0.665 eV) 0.71 1 P:x 9 + 20 20 0.667 -0.024 au C 0.71 1 P:y 7 + ( -0.665 eV) 0.71 1 P:y 9 + 21 21 1.000 -0.122 au H 0.71 1 S 11 + ( -3.310 eV) -0.71 1 S 13 + 22 22 1.000 -0.122 au H 0.71 1 S 12 + ( -3.310 eV) -0.71 1 S 20 + 23 23 1.000 -0.122 au H 0.71 1 S 14 + ( -3.310 eV) -0.71 1 S 18 + 24 24 1.000 -0.122 au H 0.71 1 S 15 + ( -3.310 eV) -0.71 1 S 17 + 25 25 1.000 -0.122 au H 0.71 1 S 16 + ( -3.310 eV) -0.71 1 S 19 + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 3 + ----------------------- + 1 S 5.670000 + 2 S 1.720000 + 2 P 1.720000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 22 + ----------------------------------------------------------------------- + 1 S 11.340000 + 2 S 13.540000 + 2 S 9.660000 + 2 S 6.890000 + 2 S 4.920000 + 3 S 5.130000 + 3 S 3.860000 + 3 S 2.900000 + 3 S 2.180000 + 3 S 1.640000 + 2 P 7.390000 + 2 P 4.710000 + 3 P 4.410000 + 3 P 3.020000 + 3 P 2.060000 + 3 D 3.440000 + 3 D 2.690000 + 3 D 2.100000 + 3 D 1.640000 + 4 F 5.400000 + 4 F 3.550000 + 5 G 4.500000 + + Atom Type 2 (H) + ============== + + Valence Basis Sets: 1 + ----------------------- + 1 S 1.240000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 11 + ----------------------------------------------------------------------- + 1 S 3.160000 + 1 S 2.090000 + 1 S 1.380000 + 2 S 1.500000 + 2 P 4.000000 + 2 P 2.650000 + 2 P 1.750000 + 3 D 4.000000 + 3 D 2.500000 + 4 F 3.000000 + 5 G 4.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 2 3 4 5 6 7 8 9 10 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 + 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 + 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 + 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 + 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 + + H 11 12 13 14 15 16 17 18 19 20 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 + + Total number of charge fitting functions (nprimf) 1340 + Total number of Cartesian basis functions (naos) 60 + Total number of Cartesian core functions (ncos) 0 + +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000010000 + secondary criterion: 0.0010000000 + + Mix parameter (when DIIS does not apply): 0.2000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 4.0000000000 + ------- Initial precision: 4.0000000000 + Min. precision (optimization): 4.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-05 + ------------------ Fit functions: 0.1000000000E-05 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-07 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 980 1830 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: NORMAL + + Lebedev angular grid order range: from 11 to 23 + Nr. of radial points range: from 46 to 49 + + Total nr. of points: 32548 + Nr. of blocks: 255 + Block length: 128 + Nr. of dummy points: 92 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + A.g :6...25 ( 2.00 -0.7172) ( 2.00 -0.6429) ( 2.00 -0.5181) ( 2.00 -0.4892) + ( 2.00 -0.4461) ( 2.00 -0.3979) ( 2.00 -0.3450) ( 2.00 -0.2985) + ( 2.00 -0.2423) ( 2.00 -0.2369) ( 0.00 0.2791) ( 0.00 0.3228) + ( 0.00 0.3460) ( 0.00 0.3712) ( 0.00 0.4058) ( 0.00 0.4537) + ( 0.00 0.5008) ( 0.00 0.5559) ( 0.00 0.5929) ( 0.00 0.6842) + B.g :1...5 ( 2.00 -0.2201) ( 2.00 -0.1605) ( 2.00 -0.1245) ( 0.00 0.0638) + ( 0.00 0.2143) + A.u :1...5 ( 2.00 -0.2710) ( 2.00 -0.1780) ( 0.00 0.0052) ( 0.00 0.0537) + ( 0.00 0.1341) + B.u :6...25 ( 2.00 -0.6707) ( 2.00 -0.6198) ( 2.00 -0.5920) ( 2.00 -0.4683) + ( 2.00 -0.3815) ( 2.00 -0.3542) ( 2.00 -0.3408) ( 2.00 -0.3181) + ( 2.00 -0.2975) ( 2.00 -0.2624) ( 0.00 0.2869) ( 0.00 0.3223) + ( 0.00 0.3486) ( 0.00 0.3656) ( 0.00 0.3835) ( 0.00 0.4690) + ( 0.00 0.5173) ( 0.00 0.5426) ( 0.00 0.6212) ( 0.00 0.7011) + + CYCLE 2 + d-Pmat mean: 0.55E-02 + imax= 45: -0.35E-01 + orbitals (Q,E): + --------------- + A.g :6...16 ( 2.00 -0.7202) ( 2.00 -0.6413) ( 2.00 -0.5197) ( 2.00 -0.4915) + ( 2.00 -0.4472) ( 2.00 -0.3983) ( 2.00 -0.3431) ( 2.00 -0.2978) + ( 2.00 -0.2450) ( 2.00 -0.2397) ( 0.00 0.2775) + B.g :1...4 ( 2.00 -0.2213) ( 2.00 -0.1615) ( 2.00 -0.1248) ( 0.00 0.0647) + A.u :1...3 ( 2.00 -0.2732) ( 2.00 -0.1761) ( 0.00 0.0047) + B.u :6...16 ( 2.00 -0.6718) ( 2.00 -0.6214) ( 2.00 -0.5926) ( 2.00 -0.4687) + ( 2.00 -0.3817) ( 2.00 -0.3555) ( 2.00 -0.3415) ( 2.00 -0.3197) + ( 2.00 -0.2986) ( 2.00 -0.2637) ( 0.00 0.2862) + + CYCLE 3 + d-Pmat mean: 0.54E-02 + imax= 40: -0.25E-01 + orbitals (Q,E): + --------------- + A.g :6...16 ( 2.00 -0.7193) ( 2.00 -0.6362) ( 2.00 -0.5205) ( 2.00 -0.4919) + ( 2.00 -0.4473) ( 2.00 -0.3965) ( 2.00 -0.3411) ( 2.00 -0.2974) + ( 2.00 -0.2461) ( 2.00 -0.2414) ( 0.00 0.2777) + B.g :1...4 ( 2.00 -0.2170) ( 2.00 -0.1588) ( 2.00 -0.1228) ( 0.00 0.0673) + A.u :1...3 ( 2.00 -0.2701) ( 2.00 -0.1705) ( 0.00 0.0049) + B.u :6...16 ( 2.00 -0.6690) ( 2.00 -0.6207) ( 2.00 -0.5916) ( 2.00 -0.4691) + ( 2.00 -0.3800) ( 2.00 -0.3564) ( 2.00 -0.3419) ( 2.00 -0.3201) + ( 2.00 -0.2974) ( 2.00 -0.2642) ( 0.00 0.2877) + + CYCLE 4 + d-Pmat mean: 0.69E-02 + imax= 45: -0.39E-01 + orbitals (Q,E): + --------------- + A.g :6...16 ( 2.00 -0.7189) ( 2.00 -0.6371) ( 2.00 -0.5203) ( 2.00 -0.4919) + ( 2.00 -0.4473) ( 2.00 -0.3971) ( 2.00 -0.3408) ( 2.00 -0.2973) + ( 2.00 -0.2466) ( 2.00 -0.2414) ( 0.00 0.2769) + B.g :1...4 ( 2.00 -0.2174) ( 2.00 -0.1597) ( 2.00 -0.1212) ( 0.00 0.0663) + A.u :1...3 ( 2.00 -0.2699) ( 2.00 -0.1714) ( 0.00 0.0065) + B.u :6...16 ( 2.00 -0.6696) ( 2.00 -0.6216) ( 2.00 -0.5904) ( 2.00 -0.4693) + ( 2.00 -0.3805) ( 2.00 -0.3566) ( 2.00 -0.3407) ( 2.00 -0.3209) + ( 2.00 -0.2976) ( 2.00 -0.2643) ( 0.00 0.2870) + + CYCLE 5 + d-Pmat mean: 0.29E-02 + imax= 20: 0.11E-01 + orbitals (Q,E): + --------------- + A.g :6...16 ( 2.00 -0.7195) ( 2.00 -0.6371) ( 2.00 -0.5206) ( 2.00 -0.4921) + ( 2.00 -0.4473) ( 2.00 -0.3971) ( 2.00 -0.3409) ( 2.00 -0.2973) + ( 2.00 -0.2468) ( 2.00 -0.2418) ( 0.00 0.2768) + B.g :1...4 ( 2.00 -0.2182) ( 2.00 -0.1589) ( 2.00 -0.1222) ( 0.00 0.0666) + A.u :1...3 ( 2.00 -0.2705) ( 2.00 -0.1712) ( 0.00 0.0055) + B.u :6...16 ( 2.00 -0.6702) ( 2.00 -0.6209) ( 2.00 -0.5912) ( 2.00 -0.4694) + ( 2.00 -0.3806) ( 2.00 -0.3564) ( 2.00 -0.3414) ( 2.00 -0.3203) + ( 2.00 -0.2978) ( 2.00 -0.2647) ( 0.00 0.2870) + + CYCLE 6 + d-Pmat mean: 0.38E-03 + imax= 50: 0.99E-03 + orbitals (Q,E): + --------------- + A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5206) ( 2.00 -0.4924) + ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) + ( 2.00 -0.2469) ( 2.00 -0.2420) ( 0.00 0.2768) + B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0668) + A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) + B.u :6...16 ( 2.00 -0.6701) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.4693) + ( 2.00 -0.3805) ( 2.00 -0.3566) ( 2.00 -0.3414) ( 2.00 -0.3207) + ( 2.00 -0.2979) ( 2.00 -0.2646) ( 0.00 0.2870) + + CYCLE 7 + d-Pmat mean: 0.32E-04 + imax= 45: 0.14E-03 + orbitals (Q,E): + --------------- + A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5206) ( 2.00 -0.4923) + ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) + ( 2.00 -0.2469) ( 2.00 -0.2420) ( 0.00 0.2768) + B.g :1...4 ( 2.00 -0.2181) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0668) + A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) + B.u :6...16 ( 2.00 -0.6701) ( 2.00 -0.6213) ( 2.00 -0.5912) ( 2.00 -0.4693) + ( 2.00 -0.3805) ( 2.00 -0.3566) ( 2.00 -0.3414) ( 2.00 -0.3207) + ( 2.00 -0.2979) ( 2.00 -0.2646) ( 0.00 0.2870) + + CYCLE 8 + d-Pmat mean: 0.10E-04 + imax= 25: -0.55E-04 + orbitals (Q,E): + --------------- + A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5206) ( 2.00 -0.4923) + ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) + ( 2.00 -0.2469) ( 2.00 -0.2420) ( 0.00 0.2768) + B.g :1...4 ( 2.00 -0.2180) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0668) + A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) + B.u :6...16 ( 2.00 -0.6701) ( 2.00 -0.6213) ( 2.00 -0.5912) ( 2.00 -0.4693) + ( 2.00 -0.3805) ( 2.00 -0.3566) ( 2.00 -0.3414) ( 2.00 -0.3207) + ( 2.00 -0.2979) ( 2.00 -0.2646) ( 0.00 0.2870) + + CYCLE 9 + d-Pmat mean: 0.33E-05 + imax= 25: 0.11E-04 + orbitals (Q,E): + --------------- + A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5206) ( 2.00 -0.4923) + ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) + ( 2.00 -0.2469) ( 2.00 -0.2420) ( 0.00 0.2768) + B.g :1...4 ( 2.00 -0.2180) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0668) + A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) + B.u :6...16 ( 2.00 -0.6701) ( 2.00 -0.6213) ( 2.00 -0.5912) ( 2.00 -0.4693) + ( 2.00 -0.3805) ( 2.00 -0.3566) ( 2.00 -0.3414) ( 2.00 -0.3207) + ( 2.00 -0.2979) ( 2.00 -0.2646) ( 0.00 0.2870) + + CYCLE 10 + d-Pmat mean: 0.27E-06 + imax= 60: -0.10E-05 + orbitals (Q,E): + --------------- + A.g :6...16 ( 2.00 -0.7199) ( 2.00 -0.6369) ( 2.00 -0.5206) ( 2.00 -0.4923) + ( 2.00 -0.4475) ( 2.00 -0.3971) ( 2.00 -0.3407) ( 2.00 -0.2972) + ( 2.00 -0.2469) ( 2.00 -0.2420) ( 0.00 0.2768) + B.g :1...4 ( 2.00 -0.2180) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0668) + A.u :1...3 ( 2.00 -0.2708) ( 2.00 -0.1710) ( 0.00 0.0055) + B.u :6...16 ( 2.00 -0.6701) ( 2.00 -0.6213) ( 2.00 -0.5912) ( 2.00 -0.4693) + ( 2.00 -0.3805) ( 2.00 -0.3566) ( 2.00 -0.3414) ( 2.00 -0.3207) + ( 2.00 -0.2979) ( 2.00 -0.2646) ( 0.00 0.2870) diff --git a/ADF/ADF2013.01/stopiter_dvb_sp_b.adfout b/ADF/ADF2013.01/stopiter_dvb_sp_b.adfout new file mode 100644 index 0000000..27eaf8c --- /dev/null +++ b/ADF/ADF2013.01/stopiter_dvb_sp_b.adfout @@ -0,0 +1,2320 @@ +(INPUT FILE) +Create H file=/usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/H +XC + GGA Blyp +End +End Input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb20-2014 15:01:22 Nodes: 1 Procs: 1 + + Hydrogen (SZ) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/H + Hydrogen (SZ) + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 1 + P 0 + D 0 + F 0 + ------------------------------------------------- + + Total: 1 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (H) + ============== + + Valence Basis Sets: 1 + ----------------------- + 1 S 1.240000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 11 + ----------------------------------------------------------------------- + 1 S 3.160000 + 1 S 2.090000 + 1 S 1.380000 + 2 S 1.500000 + 2 P 4.000000 + 2 P 2.650000 + 2 P 1.750000 + 3 D 4.000000 + 3 D 2.500000 + 4 F 3.000000 + 5 G 4.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 1 + + Total number of charge fitting functions (nprimf) 50 + Total number of Cartesian basis functions (naos) 1 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 1 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 10.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-11 + ------------------ Fit functions: 0.1000000000E-11 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-13 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 1 1 + + + + ==================================================== + Numerical Integration : Voronoi Polyhedra (Te Velde) + ==================================================== + + General Accuracy Parameter : 10.00 + + Symmetry used in the points section: ATOM + + + Summary of the Symmetry Unique Points: + -------------------------------------- + Nr. of used Symmetry Operators 1 + + Points in the Atomic Spheres 34 + Points in the Atomic Polyhedra 0 + Points in the Outer Region 0 + ---------------------------------------------------- + Total 34 + + Sum of Weights 33854.777883 + + Total nr. of points: 34 + Nr. of blocks: 1 + Block length: 34 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + S :1...1 ( 1.00 -0.1216) + + CYCLE 2 + d-Pmat mean: 0.00E+00 + imax= 1: 0.00E+00 + orbitals (Q,E): + --------------- + S :1...1 ( 1.00 -0.1216) + + SCF CONVERGED + + CYCLE 3 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Setting up for NEW gradients in focky + *** Using FIT density in focky + + Orbital Energies, per Irrep and Spin: + ====================================== + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 1.000 -0.12163331707833E+00 -3.310 0.00E+00 + + + Partially Occupied: + 1 S -0.12163331707833E+00 + + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 H 1.0000 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + Atom-Atom Population Matrix (off-diagonal elements not doubled) + =============================================================== + + 1 : 1.0000 + + + + ============= + Dipole Moment *** (Debye) *** + ============= + + Vector : 0.00000000 0.00000000 0.00000000 + Magnitude: 0.00000000 + + This molecular dipole moment is calculated with analytic integration + + + + ========================================= + Quadrupole Moment (Buckingham convention) *** (a.u.) *** + ========================================= + + quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + + This molecular quadrupole moment is calculated with analytic integration + + + + =============================================================================== + Electrostatic potential at the Nuclei due to valence electrons and other nuclei + =============================================================================== + + Atom Potential + ---- --------- + 1) H 1.23926638 + + + ======================== + No memory problems found + ======================== + + Maximum number of active allocate calls: 264 + + ******************************************************************************* + + A D F E X I T + NORMAL TERMINATION + + + + ================= + Timing Statistics + ================= + + Total Used : CPU= 0.09 System= 0.07 Elapsed= 0.79 + + Calls Section ( Mean, Percentage ) + --------------------------------------------------------------------------------------------------- + 3 >< ................ 0.00 1.08 0.00 2.90 0.01 3.49 + 1 INIT ................ 0.01 6.45 0.01 11.59 0.10 12.26 + 1 GEOMET ................ 0.01 7.53 0.02 34.78 0.13 16.03 + 1 INPUTA ................ 0.00 1.08 0.00 2.90 0.01 1.55 + 1 MAINSY ................ 0.00 2.15 0.01 8.70 0.08 10.06 + 1 SYMFIT ................ 0.00 0.00 0.00 0.00 0.01 1.09 + 1 CORORT ................ 0.00 0.00 0.00 0.00 0.01 1.38 + 1 SYMORB ................ 0.00 0.00 0.00 0.00 0.00 0.14 + 1 FITINT ................ 0.00 4.30 0.00 4.35 0.01 1.78 + 1 CLSMAT ................ 0.00 0.00 0.00 0.00 0.00 0.14 + 1 ORTHON ................ 0.00 0.00 0.00 0.00 0.01 1.03 + 1 GENPT ................ 0.00 3.23 0.00 2.90 0.01 1.83 + 1 PTBAS ................ 0.00 1.08 0.00 1.45 0.00 0.37 + 3 FOCKY ................ 0.01 40.86 0.00 20.29 0.10 39.65 + 3 FOCKTR ................ 0.00 0.00 0.00 0.00 0.00 0.15 + 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.01 + 3 SDIIS ................ 0.00 1.07 0.00 1.45 0.00 0.47 + 3 EMERGE ................ 0.00 4.30 0.00 1.45 0.01 3.83 + 1 COREPS ................ 0.00 3.23 0.00 1.45 0.01 0.71 + 1 POPAN ................ 0.00 2.15 0.00 1.45 0.00 0.40 + 1 DEBYE ................ 0.00 0.00 0.00 0.00 0.00 0.16 + 1 QMPOT ................ 0.00 1.08 0.00 1.45 0.00 0.25 + 1 EXIT PROCEDURE ......... 0.02 20.43 0.00 2.90 0.03 3.21 + + + Currently Open Files (EXIT00) + ==================== + + Unit Access Format Status Type Ident (file) + ------------------------------------------------------- + 3 SEQ FORM TRANSP NORMAL LOGFILE + ( logfile ) + + + Buffered I/O statistics + ======================= + Memory available: 67108864 + Number of records fitting in memory: 16131 + Input : 3.0% of 1091 *4k bytes + Output: 13.8% of 932 *4k bytes + Records from serial files evicted: 0 + others evicted: 0 + Hash table lookups: 5461 with 0 conflicts ( 0.00%) + + *************************************************************************************************** + (LOGFILE) + <15:01:22> ADF 2013.01 RunTime: Feb20-2014 15:01:22 Nodes: 1 Procs: 1 + <15:01:22> Hydrogen (SZ) + <15:01:22> RunType : CREATE + <15:01:22> Net Charge: 0 (Nuclei minus Electrons) + <15:01:22> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.H 0.000000 0.000000 0.000000 + <15:01:23> >>>> CORORT + <15:01:23> >>>> FITINT + <15:01:23> >>>> CLSMAT + <15:01:23> >>>> ORTHON + <15:01:23> >>>> GENPT + <15:01:23> Acc.Num.Int.= 10.000 + <15:01:23> Block Length= 34 + <15:01:23> >>>> PTBAS + <15:01:23> >>>> CYCLE + <15:01:23> 1 + <15:01:23> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <15:01:23> SCF converged + <15:01:23> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <15:01:23> Solutions with partially occupied orbitals may not be + <15:01:23> lowest in energy. You might consider lowering the + <15:01:23> symmetry in the input and explicitly specifying integer + <15:01:23> occupations. In that case always check that you obtain + <15:01:23> an aufbau solution. + <15:01:23> >>>> POPAN + <15:01:23> >>>> DEBYE + <15:01:23> NORMAL TERMINATION + <15:01:23> END +(INPUT FILE) +Create C file=/usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/C +XC + GGA Blyp +End +End Input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb20-2014 15:01:23 Nodes: 1 Procs: 1 + + Carbon (SZ) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/C + Carbon (SZ) + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 2*2 + P 2 + D 0 + F 0 + ------------------------------------------------- + + Total: 6 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 3 + ----------------------- + 1 S 5.670000 + 2 S 1.720000 + 2 P 1.720000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 22 + ----------------------------------------------------------------------- + 1 S 11.340000 + 2 S 13.540000 + 2 S 9.660000 + 2 S 6.890000 + 2 S 4.920000 + 3 S 5.130000 + 3 S 3.860000 + 3 S 2.900000 + 3 S 2.180000 + 3 S 1.640000 + 2 P 7.390000 + 2 P 4.710000 + 3 P 4.410000 + 3 P 3.020000 + 3 P 2.060000 + 3 D 3.440000 + 3 D 2.690000 + 3 D 2.100000 + 3 D 1.640000 + 4 F 5.400000 + 4 F 3.550000 + 5 G 4.500000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 + 0 0 0 1 1.720 2 + 1 0 0 0 1.720 3 + 0 1 0 0 1.720 4 + 0 0 1 0 1.720 5 + + Total number of charge fitting functions (nprimf) 84 + Total number of Cartesian basis functions (naos) 5 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 + 0 0 0 1 1.720 2 + 1 0 0 0 1.720 3 + 0 1 0 0 1.720 4 + 0 0 1 0 1.720 5 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 10.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-11 + ------------------ Fit functions: 0.1000000000E-11 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-13 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 15 15 + + + + ==================================================== + Numerical Integration : Voronoi Polyhedra (Te Velde) + ==================================================== + + General Accuracy Parameter : 10.00 + + Symmetry used in the points section: ATOM + + + Summary of the Symmetry Unique Points: + -------------------------------------- + Nr. of used Symmetry Operators 1 + + Points in the Atomic Spheres 48 + Points in the Atomic Polyhedra 0 + Points in the Outer Region 0 + ---------------------------------------------------- + Total 48 + + Sum of Weights 58501.056183 + + Total nr. of points: 48 + Nr. of blocks: 1 + Block length: 48 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) + P :1...1 ( 2.00 -3.0741) + + CYCLE 2 + d-Pmat mean: 0.00E+00 + imax= 5: 0.00E+00 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) + P :1...1 ( 2.00 -0.0244) + + SCF CONVERGED + + CYCLE 3 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Setting up for NEW gradients in focky + *** Using FIT density in focky + + Orbital Energies, per Irrep and Spin: + ====================================== + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 2.000 -0.97601381783327E+01 -265.587 0.00E+00 + 2 2.000 -0.36369143932963E+00 -9.897 0.00E+00 + P + 1 2.000 -0.24432272455359E-01 -0.665 0.00E+00 + + + Partially Occupied: + 1 P -0.24432272455359E-01 + + HOMO : 2 S -0.36369143932963E+00 + + + + Orbital Energies, all Irreps + ======================================== + + Irrep no. (spin) Occup E (au) E (eV) + --------------------------------------------------------------------------- + S 1 2.00 -0.97601381783327E+01 -265.5869 + S 2 2.00 -0.36369143932963E+00 -9.8965 + P 1 2.00 -0.24432272455359E-01 -0.6648 + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + Atom-Atom Population Matrix (off-diagonal elements not doubled) + =============================================================== + + 1 : 6.0000 + + + + ============= + Dipole Moment *** (Debye) *** + ============= + + Vector : 0.00000000 0.00000000 0.00000000 + Magnitude: 0.00000000 + + This molecular dipole moment is calculated with analytic integration + + + + ========================================= + Quadrupole Moment (Buckingham convention) *** (a.u.) *** + ========================================= + + quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + + This molecular quadrupole moment is calculated with analytic integration + + + + =============================================================================== + Electrostatic potential at the Nuclei due to valence electrons and other nuclei + =============================================================================== + + Atom Potential + ---- --------- + 1) C 14.98166635 + + + ======================== + No memory problems found + ======================== + + Maximum number of active allocate calls: 300 + + ******************************************************************************* + + A D F E X I T + NORMAL TERMINATION + + + + ================= + Timing Statistics + ================= + + Total Used : CPU= 0.12 System= 0.05 Elapsed= 0.22 + + Calls Section ( Mean, Percentage ) + --------------------------------------------------------------------------------------------------- + 3 >< ................ 0.00 0.85 0.00 0.00 0.00 1.12 + 1 INIT ................ 0.01 5.98 0.00 1.85 0.02 8.28 + 1 GEOMET ................ 0.01 8.55 0.02 40.74 0.04 16.89 + 1 INPUTA ................ 0.00 0.85 0.00 1.85 0.00 0.75 + 1 MAINSY ................ 0.00 1.71 0.00 5.56 0.01 4.14 + 1 SYMFIT ................ 0.00 0.00 0.00 0.00 0.00 0.21 + 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.61 + 1 SYMORB ................ 0.00 0.00 0.00 0.00 0.00 0.48 + 1 FITINT ................ 0.00 2.56 0.01 11.11 0.01 6.55 + 1 CLSMAT ................ 0.00 0.00 0.00 0.00 0.00 0.57 + 1 ORTHON ................ 0.00 1.71 0.00 0.00 0.00 0.83 + 1 GENPT ................ 0.01 5.98 0.00 0.00 0.01 4.38 + 1 PTBAS ................ 0.00 1.71 0.00 0.00 0.00 1.32 + 3 FOCKY ................ 0.02 46.15 0.00 20.37 0.02 30.59 + 3 FOCKTR ................ 0.00 0.85 0.00 0.00 0.00 0.58 + 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.05 + 3 SDIIS ................ 0.00 1.71 0.00 1.85 0.00 1.72 + 3 EMERGE ................ 0.00 2.56 0.00 0.00 0.00 4.25 + 1 COREPS ................ 0.00 0.85 0.00 5.56 0.00 2.03 + 1 POPAN ................ 0.00 0.85 0.00 1.85 0.00 1.41 + 1 DEBYE ................ 0.00 0.00 0.00 3.70 0.00 0.62 + 1 QMPOT ................ 0.00 0.85 0.00 1.85 0.00 1.00 + 1 EXIT PROCEDURE ......... 0.02 16.24 0.00 3.70 0.03 11.61 + + + Currently Open Files (EXIT00) + ==================== + + Unit Access Format Status Type Ident (file) + ------------------------------------------------------- + 3 SEQ FORM TRANSP NORMAL LOGFILE + ( logfile ) + + + Buffered I/O statistics + ======================= + Memory available: 67108864 + Number of records fitting in memory: 16131 + Input : 2.5% of 1323 *4k bytes + Output: 13.4% of 1049 *4k bytes + Records from serial files evicted: 0 + others evicted: 0 + Hash table lookups: 6458 with 0 conflicts ( 0.00%) + + *************************************************************************************************** + (LOGFILE) + <15:01:22> ADF 2013.01 RunTime: Feb20-2014 15:01:22 Nodes: 1 Procs: 1 + <15:01:22> Hydrogen (SZ) + <15:01:22> RunType : CREATE + <15:01:22> Net Charge: 0 (Nuclei minus Electrons) + <15:01:22> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.H 0.000000 0.000000 0.000000 + <15:01:23> >>>> CORORT + <15:01:23> >>>> FITINT + <15:01:23> >>>> CLSMAT + <15:01:23> >>>> ORTHON + <15:01:23> >>>> GENPT + <15:01:23> Acc.Num.Int.= 10.000 + <15:01:23> Block Length= 34 + <15:01:23> >>>> PTBAS + <15:01:23> >>>> CYCLE + <15:01:23> 1 + <15:01:23> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <15:01:23> SCF converged + <15:01:23> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <15:01:23> Solutions with partially occupied orbitals may not be + <15:01:23> lowest in energy. You might consider lowering the + <15:01:23> symmetry in the input and explicitly specifying integer + <15:01:23> occupations. In that case always check that you obtain + <15:01:23> an aufbau solution. + <15:01:23> >>>> POPAN + <15:01:23> >>>> DEBYE + <15:01:23> NORMAL TERMINATION + <15:01:23> END + <15:01:23> ADF 2013.01 RunTime: Feb20-2014 15:01:23 Nodes: 1 Procs: 1 + <15:01:23> Carbon (SZ) + <15:01:23> RunType : CREATE + <15:01:23> Net Charge: 0 (Nuclei minus Electrons) + <15:01:23> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.C 0.000000 0.000000 0.000000 + <15:01:23> >>>> CORORT + <15:01:23> >>>> FITINT + <15:01:23> >>>> CLSMAT + <15:01:23> >>>> ORTHON + <15:01:23> >>>> GENPT + <15:01:23> Acc.Num.Int.= 10.000 + <15:01:23> Block Length= 48 + <15:01:23> >>>> PTBAS + <15:01:23> >>>> CYCLE + <15:01:23> 1 + <15:01:23> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <15:01:23> SCF converged + <15:01:23> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <15:01:23> Solutions with partially occupied orbitals may not be + <15:01:23> lowest in energy. You might consider lowering the + <15:01:23> symmetry in the input and explicitly specifying integer + <15:01:23> occupations. In that case always check that you obtain + <15:01:23> an aufbau solution. + <15:01:23> >>>> POPAN + <15:01:23> >>>> DEBYE + <15:01:23> NORMAL TERMINATION + <15:01:23> END +(INPUT FILE) +title 1,4-divinyl-benzene, SZ, BLYP + +charge 0 0 +atoms + C -1.275568 0.692949 0.000000 + C -1.211011 -0.742036 0.000000 + C 0.032360 -1.415271 0.000000 + C 1.275568 -0.692949 0.000000 + C 1.211011 0.742036 0.000000 + H -2.143529 -1.330976 0.000000 + H 0.053320 -2.519080 0.000000 + H 2.143529 1.330976 0.000000 + C 2.571440 -1.457016 0.000000 + C 3.824633 -0.930233 0.000000 + H 4.012223 0.154429 0.000000 + H 2.455501 -2.556634 0.000000 + H 4.714807 -1.577980 0.000000 + C -2.571440 1.457016 0.000000 + H -2.455501 2.556634 0.000000 + C -3.824633 0.930233 0.000000 + H -4.012223 -0.154429 0.000000 + H -4.714807 1.577980 0.000000 + C -0.032360 1.415271 0.000000 + H -0.053320 2.519080 0.000000 +end + +XC + GGA Blyp +end + +PRINT Smat +EPRINT + SCF eigvec, err1 + SFO eig ovl +End + +Fragments +H t21.H +C t21.C +End +end input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb20-2014 15:01:23 Nodes: 1 Procs: 1 + + 1,4-divinyl-benzene, SZ, BLYP + + + + =========================== + A T T A C H E D F I L E S + =========================== + + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + Fragments: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + Fragment File(s) + ---------------- + C: + file : t21.C + jobid: ADF 2013.01 RunTime: Feb20-2014 15:01:23 Nodes: 1 Procs: 1 + title: Carbon (SZ) + H: + file : t21.H + jobid: ADF 2013.01 RunTime: Feb20-2014 15:01:22 Nodes: 1 Procs: 1 + title: Hydrogen (SZ) + + + + ************************************ + * R U N T Y P E : SINGLE POINT * + ************************************ + + + + + =============== + G E O M E T R Y *** Planar Molecule *** + =============== + + + ATOMS + ===== X Y Z CHARGE + (Angstrom) Nucl +Core At.Mass + -------------------------- ---------------- ------- + 1 C -1.2756 0.6929 0.0000 6.00 6.00 12.0000 + 2 C -1.2110 -0.7420 0.0000 6.00 6.00 12.0000 + 3 C 0.0324 -1.4153 0.0000 6.00 6.00 12.0000 + 4 C 1.2756 -0.6929 0.0000 6.00 6.00 12.0000 + 5 C 1.2110 0.7420 0.0000 6.00 6.00 12.0000 + 6 H -2.1435 -1.3310 0.0000 1.00 1.00 1.0078 + 7 H 0.0533 -2.5191 0.0000 1.00 1.00 1.0078 + 8 H 2.1435 1.3310 0.0000 1.00 1.00 1.0078 + 9 C 2.5714 -1.4570 0.0000 6.00 6.00 12.0000 + 10 C 3.8246 -0.9302 0.0000 6.00 6.00 12.0000 + 11 H 4.0122 0.1544 0.0000 1.00 1.00 1.0078 + 12 H 2.4555 -2.5566 0.0000 1.00 1.00 1.0078 + 13 H 4.7148 -1.5780 0.0000 1.00 1.00 1.0078 + 14 C -2.5714 1.4570 0.0000 6.00 6.00 12.0000 + 15 H -2.4555 2.5566 0.0000 1.00 1.00 1.0078 + 16 C -3.8246 0.9302 0.0000 6.00 6.00 12.0000 + 17 H -4.0122 -0.1544 0.0000 1.00 1.00 1.0078 + 18 H -4.7148 1.5780 0.0000 1.00 1.00 1.0078 + 19 C -0.0324 1.4153 0.0000 6.00 6.00 12.0000 + 20 H -0.0533 2.5191 0.0000 1.00 1.00 1.0078 + + + FRAGMENTS + ========= Atoms in this Fragment Cart. coord.s (Angstrom) + ------------------------------------------------------- + 1 C 1 C -1.2756 0.6929 0.0000 + 2 C 2 C -1.2110 -0.7420 0.0000 + 3 C 3 C 0.0324 -1.4153 0.0000 + 4 C 4 C 1.2756 -0.6929 0.0000 + 5 C 5 C 1.2110 0.7420 0.0000 + 6 C 9 C 2.5714 -1.4570 0.0000 + 7 C 10 C 3.8246 -0.9302 0.0000 + 8 C 14 C -2.5714 1.4570 0.0000 + 9 C 16 C -3.8246 0.9302 0.0000 + 10 C 19 C -0.0324 1.4153 0.0000 + 11 H 6 H -2.1435 -1.3310 0.0000 + 12 H 7 H 0.0533 -2.5191 0.0000 + 13 H 8 H 2.1435 1.3310 0.0000 + 14 H 11 H 4.0122 0.1544 0.0000 + 15 H 12 H 2.4555 -2.5566 0.0000 + 16 H 13 H 4.7148 -1.5780 0.0000 + 17 H 15 H -2.4555 2.5566 0.0000 + 18 H 17 H -4.0122 -0.1544 0.0000 + 19 H 18 H -4.7148 1.5780 0.0000 + 20 H 20 H -0.0533 2.5191 0.0000 + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: C(2H) + + Irreducible Representations, including subspecies + ------------------------------------------------- + A.g + B.g + A.u + B.u + + + Configuration of Valence Electrons + ================================== + ( determined in the SCF procedure ) + + Total: 70 + + Net Charge: 0 (Nuclei minus Electrons) + + Aufbau principle for MO occupations will be applied through SCF cycle no. 30 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. +1 + *************************************************************************************************** + + + + **************************************** + * B U I L D : (Fragments, Functions) * + **************************************** + + + + + ======= + S F O s *** (Symmetrized Fragment Orbitals) *** + ======= + + SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the + irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by + an irrep of the molecule and by a few (or only one) generating FOs. + The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in + this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. + + The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) + Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. + + The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis + functions that participate in the description of the SFOs depend on the irrep. The indices of the + involved functions are printed below for each irrep. + (The complete list of primitive basis functions is printed in another section) + + Total nr. of (C)SFOs (summation over all irreps) : 60 + + NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. + + + + === A.g === + Nr. of SFOs : 25 + Cartesian basis functions that participate in this irrep (total number = 50) : + 1 16 2 17 3 4 18 19 6 21 + 7 22 8 9 23 24 11 46 12 47 + 13 14 48 49 26 36 27 37 28 29 + 38 39 31 41 32 42 33 34 43 44 + 51 53 52 60 54 58 55 57 56 59 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 2.000 -9.760 au C 0.71 1 S 1 + ( -265.587 eV) 0.71 1 S 4 + 2 2 2.000 -0.364 au C 0.71 2 S 1 + ( -9.897 eV) 0.71 2 S 4 + 3 3 0.667 -0.024 au C 0.71 1 P:x 1 + ( -0.665 eV) -0.71 1 P:x 4 + 4 4 0.667 -0.024 au C 0.71 1 P:y 1 + ( -0.665 eV) -0.71 1 P:y 4 + 5 5 2.000 -9.760 au C 0.71 1 S 2 + ( -265.587 eV) 0.71 1 S 5 + 6 6 2.000 -0.364 au C 0.71 2 S 2 + ( -9.897 eV) 0.71 2 S 5 + 7 7 0.667 -0.024 au C 0.71 1 P:x 2 + ( -0.665 eV) -0.71 1 P:x 5 + 8 8 0.667 -0.024 au C 0.71 1 P:y 2 + ( -0.665 eV) -0.71 1 P:y 5 + 9 9 2.000 -9.760 au C 0.71 1 S 3 + ( -265.587 eV) 0.71 1 S 10 + 10 10 2.000 -0.364 au C 0.71 2 S 3 + ( -9.897 eV) 0.71 2 S 10 + 11 11 0.667 -0.024 au C 0.71 1 P:x 3 + ( -0.665 eV) -0.71 1 P:x 10 + 12 12 0.667 -0.024 au C 0.71 1 P:y 3 + ( -0.665 eV) -0.71 1 P:y 10 + 13 13 2.000 -9.760 au C 0.71 1 S 6 + ( -265.587 eV) 0.71 1 S 8 + 14 14 2.000 -0.364 au C 0.71 2 S 6 + ( -9.897 eV) 0.71 2 S 8 + 15 15 0.667 -0.024 au C 0.71 1 P:x 6 + ( -0.665 eV) -0.71 1 P:x 8 + 16 16 0.667 -0.024 au C 0.71 1 P:y 6 + ( -0.665 eV) -0.71 1 P:y 8 + 17 17 2.000 -9.760 au C 0.71 1 S 7 + ( -265.587 eV) 0.71 1 S 9 + 18 18 2.000 -0.364 au C 0.71 2 S 7 + ( -9.897 eV) 0.71 2 S 9 + 19 19 0.667 -0.024 au C 0.71 1 P:x 7 + ( -0.665 eV) -0.71 1 P:x 9 + 20 20 0.667 -0.024 au C 0.71 1 P:y 7 + ( -0.665 eV) -0.71 1 P:y 9 + 21 21 1.000 -0.122 au H 0.71 1 S 11 + ( -3.310 eV) 0.71 1 S 13 + 22 22 1.000 -0.122 au H 0.71 1 S 12 + ( -3.310 eV) 0.71 1 S 20 + 23 23 1.000 -0.122 au H 0.71 1 S 14 + ( -3.310 eV) 0.71 1 S 18 + 24 24 1.000 -0.122 au H 0.71 1 S 15 + ( -3.310 eV) 0.71 1 S 17 + 25 25 1.000 -0.122 au H 0.71 1 S 16 + ( -3.310 eV) 0.71 1 S 19 + + + + === B.g === + Nr. of SFOs : 5 + Cartesian basis functions that participate in this irrep (total number = 10) : + 5 20 10 25 15 50 30 40 35 45 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 0.667 -0.024 au C 0.71 1 P:z 1 + ( -0.665 eV) -0.71 1 P:z 4 + 2 2 0.667 -0.024 au C 0.71 1 P:z 2 + ( -0.665 eV) -0.71 1 P:z 5 + 3 3 0.667 -0.024 au C 0.71 1 P:z 3 + ( -0.665 eV) -0.71 1 P:z 10 + 4 4 0.667 -0.024 au C 0.71 1 P:z 6 + ( -0.665 eV) -0.71 1 P:z 8 + 5 5 0.667 -0.024 au C 0.71 1 P:z 7 + ( -0.665 eV) -0.71 1 P:z 9 + + + + === A.u === + Nr. of SFOs : 5 + Cartesian basis functions that participate in this irrep (total number = 10) : + 5 20 10 25 15 50 30 40 35 45 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 0.667 -0.024 au C 0.71 1 P:z 1 + ( -0.665 eV) 0.71 1 P:z 4 + 2 2 0.667 -0.024 au C 0.71 1 P:z 2 + ( -0.665 eV) 0.71 1 P:z 5 + 3 3 0.667 -0.024 au C 0.71 1 P:z 3 + ( -0.665 eV) 0.71 1 P:z 10 + 4 4 0.667 -0.024 au C 0.71 1 P:z 6 + ( -0.665 eV) 0.71 1 P:z 8 + 5 5 0.667 -0.024 au C 0.71 1 P:z 7 + ( -0.665 eV) 0.71 1 P:z 9 + + + + === B.u === + Nr. of SFOs : 25 + Cartesian basis functions that participate in this irrep (total number = 50) : + 1 16 2 17 3 4 18 19 6 21 + 7 22 8 9 23 24 11 46 12 47 + 13 14 48 49 26 36 27 37 28 29 + 38 39 31 41 32 42 33 34 43 44 + 51 53 52 60 54 58 55 57 56 59 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 2.000 -9.760 au C 0.71 1 S 1 + ( -265.587 eV) -0.71 1 S 4 + 2 2 2.000 -0.364 au C 0.71 2 S 1 + ( -9.897 eV) -0.71 2 S 4 + 3 3 0.667 -0.024 au C 0.71 1 P:x 1 + ( -0.665 eV) 0.71 1 P:x 4 + 4 4 0.667 -0.024 au C 0.71 1 P:y 1 + ( -0.665 eV) 0.71 1 P:y 4 + 5 5 2.000 -9.760 au C 0.71 1 S 2 + ( -265.587 eV) -0.71 1 S 5 + 6 6 2.000 -0.364 au C 0.71 2 S 2 + ( -9.897 eV) -0.71 2 S 5 + 7 7 0.667 -0.024 au C 0.71 1 P:x 2 + ( -0.665 eV) 0.71 1 P:x 5 + 8 8 0.667 -0.024 au C 0.71 1 P:y 2 + ( -0.665 eV) 0.71 1 P:y 5 + 9 9 2.000 -9.760 au C 0.71 1 S 3 + ( -265.587 eV) -0.71 1 S 10 + 10 10 2.000 -0.364 au C 0.71 2 S 3 + ( -9.897 eV) -0.71 2 S 10 + 11 11 0.667 -0.024 au C 0.71 1 P:x 3 + ( -0.665 eV) 0.71 1 P:x 10 + 12 12 0.667 -0.024 au C 0.71 1 P:y 3 + ( -0.665 eV) 0.71 1 P:y 10 + 13 13 2.000 -9.760 au C 0.71 1 S 6 + ( -265.587 eV) -0.71 1 S 8 + 14 14 2.000 -0.364 au C 0.71 2 S 6 + ( -9.897 eV) -0.71 2 S 8 + 15 15 0.667 -0.024 au C 0.71 1 P:x 6 + ( -0.665 eV) 0.71 1 P:x 8 + 16 16 0.667 -0.024 au C 0.71 1 P:y 6 + ( -0.665 eV) 0.71 1 P:y 8 + 17 17 2.000 -9.760 au C 0.71 1 S 7 + ( -265.587 eV) -0.71 1 S 9 + 18 18 2.000 -0.364 au C 0.71 2 S 7 + ( -9.897 eV) -0.71 2 S 9 + 19 19 0.667 -0.024 au C 0.71 1 P:x 7 + ( -0.665 eV) 0.71 1 P:x 9 + 20 20 0.667 -0.024 au C 0.71 1 P:y 7 + ( -0.665 eV) 0.71 1 P:y 9 + 21 21 1.000 -0.122 au H 0.71 1 S 11 + ( -3.310 eV) -0.71 1 S 13 + 22 22 1.000 -0.122 au H 0.71 1 S 12 + ( -3.310 eV) -0.71 1 S 20 + 23 23 1.000 -0.122 au H 0.71 1 S 14 + ( -3.310 eV) -0.71 1 S 18 + 24 24 1.000 -0.122 au H 0.71 1 S 15 + ( -3.310 eV) -0.71 1 S 17 + 25 25 1.000 -0.122 au H 0.71 1 S 16 + ( -3.310 eV) -0.71 1 S 19 + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 3 + ----------------------- + 1 S 5.670000 + 2 S 1.720000 + 2 P 1.720000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 22 + ----------------------------------------------------------------------- + 1 S 11.340000 + 2 S 13.540000 + 2 S 9.660000 + 2 S 6.890000 + 2 S 4.920000 + 3 S 5.130000 + 3 S 3.860000 + 3 S 2.900000 + 3 S 2.180000 + 3 S 1.640000 + 2 P 7.390000 + 2 P 4.710000 + 3 P 4.410000 + 3 P 3.020000 + 3 P 2.060000 + 3 D 3.440000 + 3 D 2.690000 + 3 D 2.100000 + 3 D 1.640000 + 4 F 5.400000 + 4 F 3.550000 + 5 G 4.500000 + + Atom Type 2 (H) + ============== + + Valence Basis Sets: 1 + ----------------------- + 1 S 1.240000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 11 + ----------------------------------------------------------------------- + 1 S 3.160000 + 1 S 2.090000 + 1 S 1.380000 + 2 S 1.500000 + 2 P 4.000000 + 2 P 2.650000 + 2 P 1.750000 + 3 D 4.000000 + 3 D 2.500000 + 4 F 3.000000 + 5 G 4.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 2 3 4 5 6 7 8 9 10 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 + 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 + 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 + 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 + 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 + + H 11 12 13 14 15 16 17 18 19 20 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 + + Total number of charge fitting functions (nprimf) 1340 + Total number of Cartesian basis functions (naos) 60 + Total number of Cartesian core functions (ncos) 0 + +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000010000 + secondary criterion: 0.0010000000 + + Mix parameter (when DIIS does not apply): 0.2000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 4.0000000000 + ------- Initial precision: 4.0000000000 + Min. precision (optimization): 4.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-05 + ------------------ Fit functions: 0.1000000000E-05 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-07 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 980 1830 + + + ====== smat + + column 1 2 3 4 + row + 1 1.00000000000000E+00 + 2 2.43370854175315E-01 1.00000000000000E+00 + 3 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 + 4 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.00000000000000E+00 + 5 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 + 6 1.97279972744623E-05 3.51103892777717E-02 2.68145526146303E-03 -5.96038861528652E-02 + 7 3.51103892777717E-02 3.49269374686312E-01 1.67156915235225E-02 -3.71559499370818E-01 + 8 -2.68145526146303E-03 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2.25313288708183E-03 + 55 0.00000000000000E+00 1.50616154333633E-05 6.64928698574561E-04 4.85414353013892E-04 + 56 0.00000000000000E+00 1.72798177190373E-06 8.87558905905688E-05 1.04619324426753E-04 + 57 0.00000000000000E+00 1.64239828724330E-03 3.94232054817574E-02 -4.54788348006274E-02 + 58 0.00000000000000E+00 3.91576948666294E-05 1.58658143028472E-03 -2.01271163300097E-03 + 59 0.00000000000000E+00 1.51131985313842E-05 6.67017087785046E-04 -9.16737730515568E-04 + 60 0.00000000000000E+00 6.26337157882964E-02 4.83343759325525E-01 -8.77996166834776E-03 + + column 49 50 51 52 + row + 49 1.00000000000000E+00 + 50 0.00000000000000E+00 1.00000000000000E+00 + 51 -9.00242179935327E-03 0.00000000000000E+00 1.00000000000000E+00 + 52 -4.39604556086367E-03 0.00000000000000E+00 5.24874754550415E-02 1.00000000000000E+00 + 53 -4.58935734320883E-03 0.00000000000000E+00 4.35123030218392E-04 1.61510427149470E-03 + 54 -7.02382563446968E-04 0.00000000000000E+00 3.20795042208846E-05 7.42360426434596E-04 + 55 -7.74970826669032E-04 0.00000000000000E+00 7.68526265457667E-04 6.17246423298637E-02 + 56 -6.59660588009024E-05 0.00000000000000E+00 1.07156513166634E-05 7.74639904279055E-04 + 57 2.14217246642059E-02 0.00000000000000E+00 4.07889795172517E-03 1.26199877209485E-04 + 58 -7.93834725044964E-04 0.00000000000000E+00 8.54521355264971E-02 8.58862402095190E-04 + 59 3.18554549350921E-05 0.00000000000000E+00 4.21834108657455E-03 3.52522591849132E-05 + 60 4.62375988033267E-01 0.00000000000000E+00 1.61510427149470E-03 4.41220353209034E-04 + + column 53 54 55 56 + row + 53 1.00000000000000E+00 + 54 8.54521355264971E-02 1.00000000000000E+00 + 55 4.07889795172517E-03 1.72615456061760E-02 1.00000000000000E+00 + 56 4.21834108657455E-03 1.47422420496588E-01 5.57638179963995E-02 1.00000000000000E+00 + 57 7.68526265457667E-04 9.93005693524850E-06 6.68247178222953E-06 5.50203294805243E-07 + 58 3.20795042208846E-05 9.27157772566100E-07 9.93005693524850E-06 1.65368153550691E-07 + 59 1.07156513166634E-05 1.65368153550691E-07 5.50203294805243E-07 1.55938708495679E-08 + 60 5.24874754550415E-02 8.58862402095190E-04 1.26199877209485E-04 3.52522591849132E-05 + + column 57 58 59 60 + row + 57 1.00000000000000E+00 + 58 1.72615456061760E-02 1.00000000000000E+00 + 59 5.57638179963995E-02 1.47422420496588E-01 1.00000000000000E+00 + 60 6.17246423298637E-02 7.42360426434596E-04 7.74639904279055E-04 1.00000000000000E+00 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: NORMAL + + Lebedev angular grid order range: from 11 to 23 + Nr. of radial points range: from 46 to 49 + + Total nr. of points: 32548 + Nr. of blocks: 255 + Block length: 128 + Nr. of dummy points: 92 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + A.g :6...25 ( 2.00 -0.7172) ( 2.00 -0.6429) ( 2.00 -0.5181) ( 2.00 -0.4892) + ( 2.00 -0.4461) ( 2.00 -0.3979) ( 2.00 -0.3450) ( 2.00 -0.2985) + ( 2.00 -0.2423) ( 2.00 -0.2369) ( 0.00 0.2791) ( 0.00 0.3228) + ( 0.00 0.3460) ( 0.00 0.3712) ( 0.00 0.4058) ( 0.00 0.4537) + ( 0.00 0.5008) ( 0.00 0.5559) ( 0.00 0.5929) ( 0.00 0.6842) + B.g :1...5 ( 2.00 -0.2201) ( 2.00 -0.1605) ( 2.00 -0.1245) ( 0.00 0.0638) + ( 0.00 0.2143) + A.u :1...5 ( 2.00 -0.2710) ( 2.00 -0.1780) ( 0.00 0.0052) ( 0.00 0.0537) + ( 0.00 0.1341) + B.u :6...25 ( 2.00 -0.6707) ( 2.00 -0.6198) ( 2.00 -0.5920) ( 2.00 -0.4683) + ( 2.00 -0.3815) ( 2.00 -0.3542) ( 2.00 -0.3408) ( 2.00 -0.3181) + ( 2.00 -0.2975) ( 2.00 -0.2624) ( 0.00 0.2869) ( 0.00 0.3223) + ( 0.00 0.3486) ( 0.00 0.3656) ( 0.00 0.3835) ( 0.00 0.4690) + ( 0.00 0.5173) ( 0.00 0.5426) ( 0.00 0.6212) ( 0.00 0.7011) + + CYCLE 2 + SCF test: [PF] Norm= 0.1298300628 Max.El.= -0.0346187398 (ij= 4, 6, Symm. 3, Spin 1) + d-Pmat mean: 0.55E-02 + imax= 45: -0.35E-01 + orbitals (Q,E): + --------------- + A.g :6...16 ( 2.00 -0.7202) ( 2.00 -0.6413) ( 2.00 -0.5197) ( 2.00 -0.4915) + ( 2.00 -0.4472) ( 2.00 -0.3983) ( 2.00 -0.3431) ( 2.00 -0.2978) + ( 2.00 -0.2450) ( 2.00 -0.2397) ( 0.00 0.2775) + B.g :1...4 ( 2.00 -0.2213) ( 2.00 -0.1615) ( 2.00 -0.1248) ( 0.00 0.0647) + A.u :1...3 ( 2.00 -0.2732) ( 2.00 -0.1761) ( 0.00 0.0047) + B.u :6...16 ( 2.00 -0.6718) ( 2.00 -0.6214) ( 2.00 -0.5926) ( 2.00 -0.4687) + ( 2.00 -0.3817) ( 2.00 -0.3555) ( 2.00 -0.3415) ( 2.00 -0.3197) + ( 2.00 -0.2986) ( 2.00 -0.2637) ( 0.00 0.2862) + + CYCLE 3 + SCF test: [PF] Norm= 0.0728859452 Max.El.= -0.0157822320 (ij= 1, 3, Symm. 1, Spin 1) + d-Pmat mean: 0.54E-02 + imax= 40: -0.25E-01 + orbitals (Q,E): + --------------- + A.g :6...16 ( 2.00 -0.7193) ( 2.00 -0.6362) ( 2.00 -0.5205) ( 2.00 -0.4919) + ( 2.00 -0.4473) ( 2.00 -0.3965) ( 2.00 -0.3411) ( 2.00 -0.2974) + ( 2.00 -0.2461) ( 2.00 -0.2414) ( 0.00 0.2777) + B.g :1...4 ( 2.00 -0.2170) ( 2.00 -0.1588) ( 2.00 -0.1228) ( 0.00 0.0673) + A.u :1...3 ( 2.00 -0.2701) ( 2.00 -0.1705) ( 0.00 0.0049) + B.u :6...16 ( 2.00 -0.6690) ( 2.00 -0.6207) ( 2.00 -0.5916) ( 2.00 -0.4691) + ( 2.00 -0.3800) ( 2.00 -0.3564) ( 2.00 -0.3419) ( 2.00 -0.3201) + ( 2.00 -0.2974) ( 2.00 -0.2642) ( 0.00 0.2877) diff --git a/ADF/ADF2013.01/stopiter_dvb_sp_c.adfout b/ADF/ADF2013.01/stopiter_dvb_sp_c.adfout new file mode 100644 index 0000000..c0bf6af --- /dev/null +++ b/ADF/ADF2013.01/stopiter_dvb_sp_c.adfout @@ -0,0 +1,1992 @@ +(INPUT FILE) +Create H file=/usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/H +XC + GGA Blyp +End +End Input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb19-2014 06:08:18 Nodes: 1 Procs: 1 + + Hydrogen (SZ) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/H + Hydrogen (SZ) + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 1 + P 0 + D 0 + F 0 + ------------------------------------------------- + + Total: 1 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (H) + ============== + + Valence Basis Sets: 1 + ----------------------- + 1 S 1.240000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 11 + ----------------------------------------------------------------------- + 1 S 3.160000 + 1 S 2.090000 + 1 S 1.380000 + 2 S 1.500000 + 2 P 4.000000 + 2 P 2.650000 + 2 P 1.750000 + 3 D 4.000000 + 3 D 2.500000 + 4 F 3.000000 + 5 G 4.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 1 + + Total number of charge fitting functions (nprimf) 50 + Total number of Cartesian basis functions (naos) 1 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 1 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 10.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-11 + ------------------ Fit functions: 0.1000000000E-11 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-13 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 1 1 + + + + ==================================================== + Numerical Integration : Voronoi Polyhedra (Te Velde) + ==================================================== + + General Accuracy Parameter : 10.00 + + Symmetry used in the points section: ATOM + + + Summary of the Symmetry Unique Points: + -------------------------------------- + Nr. of used Symmetry Operators 1 + + Points in the Atomic Spheres 34 + Points in the Atomic Polyhedra 0 + Points in the Outer Region 0 + ---------------------------------------------------- + Total 34 + + Sum of Weights 33854.777883 + + Total nr. of points: 34 + Nr. of blocks: 1 + Block length: 34 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + S :1...1 ( 1.00 -0.1216) + + CYCLE 2 + d-Pmat mean: 0.00E+00 + imax= 1: 0.00E+00 + orbitals (Q,E): + --------------- + S :1...1 ( 1.00 -0.1216) + + SCF CONVERGED + + CYCLE 3 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Setting up for NEW gradients in focky + *** Using FIT density in focky + + Orbital Energies, per Irrep and Spin: + ====================================== + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 1.000 -0.12163331707833E+00 -3.310 0.00E+00 + + + Partially Occupied: + 1 S -0.12163331707833E+00 + + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 H 1.0000 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + Atom-Atom Population Matrix (off-diagonal elements not doubled) + =============================================================== + + 1 : 1.0000 + + + + ============= + Dipole Moment *** (Debye) *** + ============= + + Vector : 0.00000000 0.00000000 0.00000000 + Magnitude: 0.00000000 + + This molecular dipole moment is calculated with analytic integration + + + + ========================================= + Quadrupole Moment (Buckingham convention) *** (a.u.) *** + ========================================= + + quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + + This molecular quadrupole moment is calculated with analytic integration + + + + =============================================================================== + Electrostatic potential at the Nuclei due to valence electrons and other nuclei + =============================================================================== + + Atom Potential + ---- --------- + 1) H 1.23926638 + + + ======================== + No memory problems found + ======================== + + Maximum number of active allocate calls: 264 + + ******************************************************************************* + + A D F E X I T + NORMAL TERMINATION + + + + ================= + Timing Statistics + ================= + + Total Used : CPU= 0.09 System= 0.05 Elapsed= 0.21 + + Calls Section ( Mean, Percentage ) + --------------------------------------------------------------------------------------------------- + 3 >< ................ 0.00 2.22 0.00 0.00 0.00 1.24 + 1 INIT ................ 0.01 8.89 0.00 4.17 0.03 16.12 + 1 GEOMET ................ 0.01 6.67 0.02 43.75 0.04 18.93 + 1 INPUTA ................ 0.00 1.11 0.00 0.00 0.00 0.72 + 1 MAINSY ................ 0.00 1.11 0.00 2.08 0.01 4.01 + 1 SYMFIT ................ 0.00 0.00 0.00 0.00 0.00 0.22 + 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.50 + 1 SYMORB ................ 0.00 1.11 0.00 0.00 0.00 0.44 + 1 FITINT ................ 0.00 2.22 0.00 10.42 0.01 6.57 + 1 CLSMAT ................ 0.00 0.00 0.00 0.00 0.00 0.59 + 1 ORTHON ................ 0.00 1.11 0.00 0.00 0.00 0.69 + 1 GENPT ................ 0.00 3.33 0.00 6.25 0.01 3.73 + 1 PTBAS ................ 0.00 1.11 0.00 2.08 0.00 1.32 + 3 FOCKY ................ 0.01 38.89 0.00 27.08 0.02 23.77 + 3 FOCKTR ................ 0.00 1.11 0.00 0.00 0.00 0.52 + 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.05 + 3 SDIIS ................ 0.00 0.00 0.00 0.00 0.00 1.62 + 3 EMERGE ................ 0.00 4.44 0.00 0.00 0.00 3.23 + 1 COREPS ................ 0.00 2.22 0.00 0.00 0.00 1.79 + 1 POPAN ................ 0.00 2.22 0.00 2.08 0.00 1.12 + 1 DEBYE ................ 0.00 0.00 0.00 0.00 0.00 0.54 + 1 QMPOT ................ 0.00 2.22 0.00 0.00 0.00 0.86 + 1 EXIT PROCEDURE ......... 0.02 20.00 0.00 2.08 0.02 11.44 + + + Currently Open Files (EXIT00) + ==================== + + Unit Access Format Status Type Ident (file) + ------------------------------------------------------- + 3 SEQ FORM TRANSP NORMAL LOGFILE + ( logfile ) + + + Buffered I/O statistics + ======================= + Memory available: 67108864 + Number of records fitting in memory: 16131 + Input : 3.0% of 1091 *4k bytes + Output: 13.8% of 932 *4k bytes + Records from serial files evicted: 0 + others evicted: 0 + Hash table lookups: 5461 with 0 conflicts ( 0.00%) + + *************************************************************************************************** + (LOGFILE) + <06:07:18> ADF 2013.01 RunTime: Feb19-2014 06:07:18 Nodes: 1 Procs: 1 + <06:07:18> Hydrogen (SZ) + <06:07:18> RunType : CREATE + <06:07:18> Net Charge: 0 (Nuclei minus Electrons) + <06:07:18> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.H 0.000000 0.000000 0.000000 + <06:07:19> >>>> CORORT + <06:07:19> >>>> FITINT + <06:07:19> >>>> CLSMAT + <06:07:19> >>>> ORTHON + <06:07:19> >>>> GENPT + <06:07:19> Acc.Num.Int.= 10.000 + <06:07:19> Block Length= 34 + <06:07:19> >>>> PTBAS + <06:07:19> >>>> CYCLE + <06:07:19> 1 + <06:07:19> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <06:07:19> SCF converged + <06:07:19> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <06:07:19> Solutions with partially occupied orbitals may not be + <06:07:19> lowest in energy. You might consider lowering the + <06:07:19> symmetry in the input and explicitly specifying integer + <06:07:19> occupations. In that case always check that you obtain + <06:07:19> an aufbau solution. + <06:07:19> >>>> POPAN + <06:07:19> >>>> DEBYE + <06:07:19> NORMAL TERMINATION + <06:07:19> END + <06:07:19> ADF 2013.01 RunTime: Feb19-2014 06:07:19 Nodes: 1 Procs: 1 + <06:07:19> Carbon (SZ) + <06:07:19> RunType : CREATE + <06:07:19> Net Charge: 0 (Nuclei minus Electrons) + <06:07:19> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.C 0.000000 0.000000 0.000000 + <06:07:19> >>>> CORORT + <06:07:19> >>>> FITINT + <06:07:19> >>>> CLSMAT + <06:07:19> >>>> ORTHON + <06:07:19> >>>> GENPT + <06:07:19> Acc.Num.Int.= 10.000 + <06:07:19> Block Length= 48 + <06:07:19> >>>> PTBAS + <06:07:19> >>>> CYCLE + <06:07:19> 1 + <06:07:19> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <06:07:19> SCF converged + <06:07:19> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <06:07:19> Solutions with partially occupied orbitals may not be + <06:07:19> lowest in energy. You might consider lowering the + <06:07:19> symmetry in the input and explicitly specifying integer + <06:07:19> occupations. In that case always check that you obtain + <06:07:19> an aufbau solution. + <06:07:19> >>>> POPAN + <06:07:19> >>>> DEBYE + <06:07:19> NORMAL TERMINATION + <06:07:19> END + <06:07:19> ADF 2013.01 RunTime: Feb19-2014 06:07:19 Nodes: 1 Procs: 1 + <06:07:19> 1,4-divinyl-benzene, SZ, BLYP + <06:07:19> RunType : SINGLE POINT + <06:07:19> Net Charge: 0 (Nuclei minus Electrons) + <06:07:19> Symmetry : C(2H) + <06:07:19> >>>> FRAGM + Coordinates + Atom X Y Z (Angstrom) + 1.C -1.275568 0.692949 0.000000 + 2.C -1.211011 -0.742036 0.000000 + 3.C 0.032360 -1.415271 0.000000 + 4.C 1.275568 -0.692949 0.000000 + 5.C 1.211011 0.742036 0.000000 + 6.H -2.143529 -1.330976 0.000000 + 7.H 0.053320 -2.519080 0.000000 + 8.H 2.143529 1.330976 0.000000 + 9.C 2.571440 -1.457016 0.000000 + 10.C 3.824633 -0.930233 0.000000 + 11.H 4.012223 0.154429 0.000000 + 12.H 2.455501 -2.556634 0.000000 + 13.H 4.714807 -1.577980 0.000000 + 14.C -2.571440 1.457016 0.000000 + 15.H -2.455501 2.556634 0.000000 + 16.C -3.824633 0.930233 0.000000 + 17.H -4.012223 -0.154429 0.000000 + 18.H -4.714807 1.577980 0.000000 + 19.C -0.032360 1.415271 0.000000 + 20.H -0.053320 2.519080 0.000000 + <06:07:19> >>>> CORORT + <06:07:19> >>>> FITINT + <06:07:20> >>>> CLSMAT + <06:07:20> >>>> ORTHON + <06:07:20> >>>> GENPT + <06:07:22> Block Length= 128 + <06:07:22> >>>> PTBAS + <06:07:22> >>>> CYCLE + <06:07:22> 1 + <06:07:23> 2 ErrMat 0.12983006 MaxEl -0.03461874 + <06:07:24> 3 ErrMat 0.07288595 MaxEl -0.01578223 + <06:07:25> 4 ErrMat 0.05850844 MaxEl -0.02659499 + <06:07:25> 5 ErrMat 0.02965738 MaxEl -0.00641990 + <06:07:26> 6 ErrMat 0.00376538 MaxEl 0.00088882 + <06:07:27> 7 ErrMat 0.00026754 MaxEl 0.00008344 + <06:07:28> 8 ErrMat 0.00010566 MaxEl 0.00003625 + <06:07:29> 9 ErrMat 0.00002928 MaxEl -0.00000852 + <06:07:29> 10 ErrMat 0.00000207 MaxEl 0.00000061 + <06:07:29> SCF converged + <06:07:30> 11 ErrMat 0.00000066 MaxEl 0.00000021 + <06:07:31> >>>> TOTEN + <06:07:34> >>>> POPAN + <06:07:34> >>>> DEBYE + <06:07:34> >>>> AMETS + <06:07:34> Bond Energy -5.16285097 a.u. + <06:07:34> Bond Energy -140.48832293 eV + <06:07:34> Bond Energy -3239.74 kcal/mol + <06:07:34> >>>> POPUL + <06:07:34> NORMAL TERMINATION + <06:07:34> END + <06:08:18> ADF 2013.01 RunTime: Feb19-2014 06:08:18 Nodes: 1 Procs: 1 + <06:08:18> Hydrogen (SZ) + <06:08:18> RunType : CREATE + <06:08:18> Net Charge: 0 (Nuclei minus Electrons) + <06:08:18> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.H 0.000000 0.000000 0.000000 + <06:08:18> >>>> CORORT + <06:08:18> >>>> FITINT + <06:08:18> >>>> CLSMAT + <06:08:18> >>>> ORTHON + <06:08:18> >>>> GENPT + <06:08:18> Acc.Num.Int.= 10.000 + <06:08:18> Block Length= 34 + <06:08:18> >>>> PTBAS + <06:08:18> >>>> CYCLE + <06:08:18> 1 + <06:08:18> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <06:08:18> SCF converged + <06:08:18> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <06:08:18> Solutions with partially occupied orbitals may not be + <06:08:18> lowest in energy. You might consider lowering the + <06:08:18> symmetry in the input and explicitly specifying integer + <06:08:18> occupations. In that case always check that you obtain + <06:08:18> an aufbau solution. + <06:08:18> >>>> POPAN + <06:08:18> >>>> DEBYE + <06:08:18> NORMAL TERMINATION + <06:08:18> END +(INPUT FILE) +Create C file=/usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/C +XC + GGA Blyp +End +End Input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb19-2014 06:08:18 Nodes: 1 Procs: 1 + + Carbon (SZ) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/C + Carbon (SZ) + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 2*2 + P 2 + D 0 + F 0 + ------------------------------------------------- + + Total: 6 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 3 + ----------------------- + 1 S 5.670000 + 2 S 1.720000 + 2 P 1.720000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 22 + ----------------------------------------------------------------------- + 1 S 11.340000 + 2 S 13.540000 + 2 S 9.660000 + 2 S 6.890000 + 2 S 4.920000 + 3 S 5.130000 + 3 S 3.860000 + 3 S 2.900000 + 3 S 2.180000 + 3 S 1.640000 + 2 P 7.390000 + 2 P 4.710000 + 3 P 4.410000 + 3 P 3.020000 + 3 P 2.060000 + 3 D 3.440000 + 3 D 2.690000 + 3 D 2.100000 + 3 D 1.640000 + 4 F 5.400000 + 4 F 3.550000 + 5 G 4.500000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 + 0 0 0 1 1.720 2 + 1 0 0 0 1.720 3 + 0 1 0 0 1.720 4 + 0 0 1 0 1.720 5 + + Total number of charge fitting functions (nprimf) 84 + Total number of Cartesian basis functions (naos) 5 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 + 0 0 0 1 1.720 2 + 1 0 0 0 1.720 3 + 0 1 0 0 1.720 4 + 0 0 1 0 1.720 5 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 10.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-11 + ------------------ Fit functions: 0.1000000000E-11 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-13 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 15 15 + + + + ==================================================== + Numerical Integration : Voronoi Polyhedra (Te Velde) + ==================================================== + + General Accuracy Parameter : 10.00 + + Symmetry used in the points section: ATOM + + + Summary of the Symmetry Unique Points: + -------------------------------------- + Nr. of used Symmetry Operators 1 + + Points in the Atomic Spheres 48 + Points in the Atomic Polyhedra 0 + Points in the Outer Region 0 + ---------------------------------------------------- + Total 48 + + Sum of Weights 58501.056183 + + Total nr. of points: 48 + Nr. of blocks: 1 + Block length: 48 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) + P :1...1 ( 2.00 -3.0741) + + CYCLE 2 + d-Pmat mean: 0.00E+00 + imax= 5: 0.00E+00 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) + P :1...1 ( 2.00 -0.0244) + + SCF CONVERGED + + CYCLE 3 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Setting up for NEW gradients in focky + *** Using FIT density in focky + + Orbital Energies, per Irrep and Spin: + ====================================== + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 2.000 -0.97601381783327E+01 -265.587 0.00E+00 + 2 2.000 -0.36369143932963E+00 -9.897 0.00E+00 + P + 1 2.000 -0.24432272455359E-01 -0.665 0.00E+00 + + + Partially Occupied: + 1 P -0.24432272455359E-01 + + HOMO : 2 S -0.36369143932963E+00 + + + + Orbital Energies, all Irreps + ======================================== + + Irrep no. (spin) Occup E (au) E (eV) + --------------------------------------------------------------------------- + S 1 2.00 -0.97601381783327E+01 -265.5869 + S 2 2.00 -0.36369143932963E+00 -9.8965 + P 1 2.00 -0.24432272455359E-01 -0.6648 + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + Atom-Atom Population Matrix (off-diagonal elements not doubled) + =============================================================== + + 1 : 6.0000 + + + + ============= + Dipole Moment *** (Debye) *** + ============= + + Vector : 0.00000000 0.00000000 0.00000000 + Magnitude: 0.00000000 + + This molecular dipole moment is calculated with analytic integration + + + + ========================================= + Quadrupole Moment (Buckingham convention) *** (a.u.) *** + ========================================= + + quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + + This molecular quadrupole moment is calculated with analytic integration + + + + =============================================================================== + Electrostatic potential at the Nuclei due to valence electrons and other nuclei + =============================================================================== + + Atom Potential + ---- --------- + 1) C 14.98166635 + + + ======================== + No memory problems found + ======================== + + Maximum number of active allocate calls: 300 + + ******************************************************************************* + + A D F E X I T + NORMAL TERMINATION + + + + ================= + Timing Statistics + ================= + + Total Used : CPU= 0.11 System= 0.06 Elapsed= 0.22 + + Calls Section ( Mean, Percentage ) + --------------------------------------------------------------------------------------------------- + 3 >< ................ 0.00 0.00 0.00 1.72 0.00 1.24 + 1 INIT ................ 0.01 5.61 0.00 5.17 0.03 11.63 + 1 GEOMET ................ 0.01 6.54 0.02 41.38 0.04 16.27 + 1 INPUTA ................ 0.00 0.00 0.00 3.45 0.00 0.69 + 1 MAINSY ................ 0.00 1.87 0.00 5.17 0.01 4.38 + 1 SYMFIT ................ 0.00 0.00 0.00 1.72 0.00 0.20 + 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.57 + 1 SYMORB ................ 0.00 0.93 0.00 0.00 0.00 0.48 + 1 FITINT ................ 0.00 2.80 0.01 10.34 0.02 6.85 + 1 CLSMAT ................ 0.00 0.00 0.00 0.00 0.00 0.58 + 1 ORTHON ................ 0.00 0.93 0.00 0.00 0.00 0.74 + 1 GENPT ................ 0.00 3.74 0.00 3.45 0.01 4.02 + 1 PTBAS ................ 0.00 1.87 0.00 0.00 0.00 1.29 + 3 FOCKY ................ 0.02 48.60 0.00 12.07 0.02 28.02 + 3 FOCKTR ................ 0.00 0.93 0.00 0.00 0.00 0.52 + 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.04 + 3 SDIIS ................ 0.00 0.93 0.00 1.72 0.00 1.68 + 3 EMERGE ................ 0.00 3.74 0.00 3.45 0.00 5.67 + 1 COREPS ................ 0.00 2.80 0.00 3.45 0.00 1.84 + 1 POPAN ................ 0.00 0.93 0.00 1.72 0.00 1.20 + 1 DEBYE ................ 0.00 0.00 0.00 0.00 0.00 0.51 + 1 QMPOT ................ 0.00 1.87 0.00 0.00 0.00 0.92 + 1 EXIT PROCEDURE ......... 0.02 15.89 0.00 5.17 0.02 10.66 + + + Currently Open Files (EXIT00) + ==================== + + Unit Access Format Status Type Ident (file) + ------------------------------------------------------- + 3 SEQ FORM TRANSP NORMAL LOGFILE + ( logfile ) + + + Buffered I/O statistics + ======================= + Memory available: 67108864 + Number of records fitting in memory: 16131 + Input : 2.5% of 1323 *4k bytes + Output: 13.4% of 1049 *4k bytes + Records from serial files evicted: 0 + others evicted: 0 + Hash table lookups: 6458 with 0 conflicts ( 0.00%) + + *************************************************************************************************** + (LOGFILE) + <06:07:18> ADF 2013.01 RunTime: Feb19-2014 06:07:18 Nodes: 1 Procs: 1 + <06:07:18> Hydrogen (SZ) + <06:07:18> RunType : CREATE + <06:07:18> Net Charge: 0 (Nuclei minus Electrons) + <06:07:18> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.H 0.000000 0.000000 0.000000 + <06:07:19> >>>> CORORT + <06:07:19> >>>> FITINT + <06:07:19> >>>> CLSMAT + <06:07:19> >>>> ORTHON + <06:07:19> >>>> GENPT + <06:07:19> Acc.Num.Int.= 10.000 + <06:07:19> Block Length= 34 + <06:07:19> >>>> PTBAS + <06:07:19> >>>> CYCLE + <06:07:19> 1 + <06:07:19> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <06:07:19> SCF converged + <06:07:19> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <06:07:19> Solutions with partially occupied orbitals may not be + <06:07:19> lowest in energy. You might consider lowering the + <06:07:19> symmetry in the input and explicitly specifying integer + <06:07:19> occupations. In that case always check that you obtain + <06:07:19> an aufbau solution. + <06:07:19> >>>> POPAN + <06:07:19> >>>> DEBYE + <06:07:19> NORMAL TERMINATION + <06:07:19> END + <06:07:19> ADF 2013.01 RunTime: Feb19-2014 06:07:19 Nodes: 1 Procs: 1 + <06:07:19> Carbon (SZ) + <06:07:19> RunType : CREATE + <06:07:19> Net Charge: 0 (Nuclei minus Electrons) + <06:07:19> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.C 0.000000 0.000000 0.000000 + <06:07:19> >>>> CORORT + <06:07:19> >>>> FITINT + <06:07:19> >>>> CLSMAT + <06:07:19> >>>> ORTHON + <06:07:19> >>>> GENPT + <06:07:19> Acc.Num.Int.= 10.000 + <06:07:19> Block Length= 48 + <06:07:19> >>>> PTBAS + <06:07:19> >>>> CYCLE + <06:07:19> 1 + <06:07:19> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <06:07:19> SCF converged + <06:07:19> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <06:07:19> Solutions with partially occupied orbitals may not be + <06:07:19> lowest in energy. You might consider lowering the + <06:07:19> symmetry in the input and explicitly specifying integer + <06:07:19> occupations. In that case always check that you obtain + <06:07:19> an aufbau solution. + <06:07:19> >>>> POPAN + <06:07:19> >>>> DEBYE + <06:07:19> NORMAL TERMINATION + <06:07:19> END + <06:07:19> ADF 2013.01 RunTime: Feb19-2014 06:07:19 Nodes: 1 Procs: 1 + <06:07:19> 1,4-divinyl-benzene, SZ, BLYP + <06:07:19> RunType : SINGLE POINT + <06:07:19> Net Charge: 0 (Nuclei minus Electrons) + <06:07:19> Symmetry : C(2H) + <06:07:19> >>>> FRAGM + Coordinates + Atom X Y Z (Angstrom) + 1.C -1.275568 0.692949 0.000000 + 2.C -1.211011 -0.742036 0.000000 + 3.C 0.032360 -1.415271 0.000000 + 4.C 1.275568 -0.692949 0.000000 + 5.C 1.211011 0.742036 0.000000 + 6.H -2.143529 -1.330976 0.000000 + 7.H 0.053320 -2.519080 0.000000 + 8.H 2.143529 1.330976 0.000000 + 9.C 2.571440 -1.457016 0.000000 + 10.C 3.824633 -0.930233 0.000000 + 11.H 4.012223 0.154429 0.000000 + 12.H 2.455501 -2.556634 0.000000 + 13.H 4.714807 -1.577980 0.000000 + 14.C -2.571440 1.457016 0.000000 + 15.H -2.455501 2.556634 0.000000 + 16.C -3.824633 0.930233 0.000000 + 17.H -4.012223 -0.154429 0.000000 + 18.H -4.714807 1.577980 0.000000 + 19.C -0.032360 1.415271 0.000000 + 20.H -0.053320 2.519080 0.000000 + <06:07:19> >>>> CORORT + <06:07:19> >>>> FITINT + <06:07:20> >>>> CLSMAT + <06:07:20> >>>> ORTHON + <06:07:20> >>>> GENPT + <06:07:22> Block Length= 128 + <06:07:22> >>>> PTBAS + <06:07:22> >>>> CYCLE + <06:07:22> 1 + <06:07:23> 2 ErrMat 0.12983006 MaxEl -0.03461874 + <06:07:24> 3 ErrMat 0.07288595 MaxEl -0.01578223 + <06:07:25> 4 ErrMat 0.05850844 MaxEl -0.02659499 + <06:07:25> 5 ErrMat 0.02965738 MaxEl -0.00641990 + <06:07:26> 6 ErrMat 0.00376538 MaxEl 0.00088882 + <06:07:27> 7 ErrMat 0.00026754 MaxEl 0.00008344 + <06:07:28> 8 ErrMat 0.00010566 MaxEl 0.00003625 + <06:07:29> 9 ErrMat 0.00002928 MaxEl -0.00000852 + <06:07:29> 10 ErrMat 0.00000207 MaxEl 0.00000061 + <06:07:29> SCF converged + <06:07:30> 11 ErrMat 0.00000066 MaxEl 0.00000021 + <06:07:31> >>>> TOTEN + <06:07:34> >>>> POPAN + <06:07:34> >>>> DEBYE + <06:07:34> >>>> AMETS + <06:07:34> Bond Energy -5.16285097 a.u. + <06:07:34> Bond Energy -140.48832293 eV + <06:07:34> Bond Energy -3239.74 kcal/mol + <06:07:34> >>>> POPUL + <06:07:34> NORMAL TERMINATION + <06:07:34> END + <06:08:18> ADF 2013.01 RunTime: Feb19-2014 06:08:18 Nodes: 1 Procs: 1 + <06:08:18> Hydrogen (SZ) + <06:08:18> RunType : CREATE + <06:08:18> Net Charge: 0 (Nuclei minus Electrons) + <06:08:18> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.H 0.000000 0.000000 0.000000 + <06:08:18> >>>> CORORT + <06:08:18> >>>> FITINT + <06:08:18> >>>> CLSMAT + <06:08:18> >>>> ORTHON + <06:08:18> >>>> GENPT + <06:08:18> Acc.Num.Int.= 10.000 + <06:08:18> Block Length= 34 + <06:08:18> >>>> PTBAS + <06:08:18> >>>> CYCLE + <06:08:18> 1 + <06:08:18> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <06:08:18> SCF converged + <06:08:18> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <06:08:18> Solutions with partially occupied orbitals may not be + <06:08:18> lowest in energy. You might consider lowering the + <06:08:18> symmetry in the input and explicitly specifying integer + <06:08:18> occupations. In that case always check that you obtain + <06:08:18> an aufbau solution. + <06:08:18> >>>> POPAN + <06:08:18> >>>> DEBYE + <06:08:18> NORMAL TERMINATION + <06:08:18> END + <06:08:18> ADF 2013.01 RunTime: Feb19-2014 06:08:18 Nodes: 1 Procs: 1 + <06:08:18> Carbon (SZ) + <06:08:18> RunType : CREATE + <06:08:18> Net Charge: 0 (Nuclei minus Electrons) + <06:08:18> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.C 0.000000 0.000000 0.000000 + <06:08:18> >>>> CORORT + <06:08:18> >>>> FITINT + <06:08:18> >>>> CLSMAT + <06:08:18> >>>> ORTHON + <06:08:18> >>>> GENPT + <06:08:18> Acc.Num.Int.= 10.000 + <06:08:18> Block Length= 48 + <06:08:18> >>>> PTBAS + <06:08:18> >>>> CYCLE + <06:08:18> 1 + <06:08:18> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <06:08:18> SCF converged + <06:08:18> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <06:08:18> Solutions with partially occupied orbitals may not be + <06:08:18> lowest in energy. You might consider lowering the + <06:08:18> symmetry in the input and explicitly specifying integer + <06:08:18> occupations. In that case always check that you obtain + <06:08:18> an aufbau solution. + <06:08:18> >>>> POPAN + <06:08:18> >>>> DEBYE + <06:08:18> NORMAL TERMINATION + <06:08:18> END +(INPUT FILE) +title 1,4-divinyl-benzene, SZ, BLYP, nosym + +symmetry NOSYM + +charge 0 0 +atoms + C -1.275568 0.692949 0.000000 + C -1.211011 -0.742036 0.000000 + C 0.032360 -1.415271 0.000000 + C 1.275568 -0.692949 0.000000 + C 1.211011 0.742036 0.000000 + H -2.143529 -1.330976 0.000000 + H 0.053320 -2.519080 0.000000 + H 2.143529 1.330976 0.000000 + C 2.571440 -1.457016 0.000000 + C 3.824633 -0.930233 0.000000 + H 4.012223 0.154429 0.000000 + H 2.455501 -2.556634 0.000000 + H 4.714807 -1.577980 0.000000 + C -2.571440 1.457016 0.000000 + H -2.455501 2.556634 0.000000 + C -3.824633 0.930233 0.000000 + H -4.012223 -0.154429 0.000000 + H -4.714807 1.577980 0.000000 + C -0.032360 1.415271 0.000000 + H -0.053320 2.519080 0.000000 +end + +XC + GGA Blyp +end + +Fragments +H t21.H +C t21.C +End +end input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb19-2014 06:08:18 Nodes: 1 Procs: 1 + + 1,4-divinyl-benzene, SZ, BLYP, nosym + + + + =========================== + A T T A C H E D F I L E S + =========================== + + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + Fragments: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + Fragment File(s) + ---------------- + C: + file : t21.C + jobid: ADF 2013.01 RunTime: Feb19-2014 06:08:18 Nodes: 1 Procs: 1 + title: Carbon (SZ) + H: + file : t21.H + jobid: ADF 2013.01 RunTime: Feb19-2014 06:08:18 Nodes: 1 Procs: 1 + title: Hydrogen (SZ) + + + + ************************************ + * R U N T Y P E : SINGLE POINT * + ************************************ + + + + + =============== + G E O M E T R Y *** Planar Molecule *** + =============== + + + ATOMS + ===== X Y Z CHARGE + (Angstrom) Nucl +Core At.Mass + -------------------------- ---------------- ------- + 1 C -1.2756 0.6929 0.0000 6.00 6.00 12.0000 + 2 C -1.2110 -0.7420 0.0000 6.00 6.00 12.0000 + 3 C 0.0324 -1.4153 0.0000 6.00 6.00 12.0000 + 4 C 1.2756 -0.6929 0.0000 6.00 6.00 12.0000 + 5 C 1.2110 0.7420 0.0000 6.00 6.00 12.0000 + 6 H -2.1435 -1.3310 0.0000 1.00 1.00 1.0078 + 7 H 0.0533 -2.5191 0.0000 1.00 1.00 1.0078 + 8 H 2.1435 1.3310 0.0000 1.00 1.00 1.0078 + 9 C 2.5714 -1.4570 0.0000 6.00 6.00 12.0000 + 10 C 3.8246 -0.9302 0.0000 6.00 6.00 12.0000 + 11 H 4.0122 0.1544 0.0000 1.00 1.00 1.0078 + 12 H 2.4555 -2.5566 0.0000 1.00 1.00 1.0078 + 13 H 4.7148 -1.5780 0.0000 1.00 1.00 1.0078 + 14 C -2.5714 1.4570 0.0000 6.00 6.00 12.0000 + 15 H -2.4555 2.5566 0.0000 1.00 1.00 1.0078 + 16 C -3.8246 0.9302 0.0000 6.00 6.00 12.0000 + 17 H -4.0122 -0.1544 0.0000 1.00 1.00 1.0078 + 18 H -4.7148 1.5780 0.0000 1.00 1.00 1.0078 + 19 C -0.0324 1.4153 0.0000 6.00 6.00 12.0000 + 20 H -0.0533 2.5191 0.0000 1.00 1.00 1.0078 + + + FRAGMENTS + ========= Atoms in this Fragment Cart. coord.s (Angstrom) + ------------------------------------------------------- + 1 C 1 C -1.2756 0.6929 0.0000 + 2 C 2 C -1.2110 -0.7420 0.0000 + 3 C 3 C 0.0324 -1.4153 0.0000 + 4 C 4 C 1.2756 -0.6929 0.0000 + 5 C 5 C 1.2110 0.7420 0.0000 + 6 C 9 C 2.5714 -1.4570 0.0000 + 7 C 10 C 3.8246 -0.9302 0.0000 + 8 C 14 C -2.5714 1.4570 0.0000 + 9 C 16 C -3.8246 0.9302 0.0000 + 10 C 19 C -0.0324 1.4153 0.0000 + 11 H 6 H -2.1435 -1.3310 0.0000 + 12 H 7 H 0.0533 -2.5191 0.0000 + 13 H 8 H 2.1435 1.3310 0.0000 + 14 H 11 H 4.0122 0.1544 0.0000 + 15 H 12 H 2.4555 -2.5566 0.0000 + 16 H 13 H 4.7148 -1.5780 0.0000 + 17 H 15 H -2.4555 2.5566 0.0000 + 18 H 17 H -4.0122 -0.1544 0.0000 + 19 H 18 H -4.7148 1.5780 0.0000 + 20 H 20 H -0.0533 2.5191 0.0000 + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: NOSYM + + Irreducible Representations, including subspecies + ------------------------------------------------- + A + + + Configuration of Valence Electrons + ================================== + ( determined in the SCF procedure ) + + Total: 70 + + Net Charge: 0 (Nuclei minus Electrons) + + Aufbau principle for MO occupations will be applied through SCF cycle no. 30 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. +1 + *************************************************************************************************** + + + + **************************************** + * B U I L D : (Fragments, Functions) * + **************************************** + + + + + ======= + S F O s *** (Symmetrized Fragment Orbitals) *** + ======= + + SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the + irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by + an irrep of the molecule and by a few (or only one) generating FOs. + The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in + this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. + + The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) + Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. + + The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis + functions that participate in the description of the SFOs depend on the irrep. The indices of the + involved functions are printed below for each irrep. + (The complete list of primitive basis functions is printed in another section) + + Total nr. of (C)SFOs (summation over all irreps) : 60 + + NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. + + + + === A === + Nr. of SFOs : 60 + Cartesian basis functions that participate in this irrep (total number = 60) : + 1 2 3 4 5 6 7 8 9 10 + 11 12 13 14 15 16 17 18 19 20 + 21 22 23 24 25 26 27 28 29 30 + 31 32 33 34 35 36 37 38 39 40 + 41 42 43 44 45 46 47 48 49 50 + 51 52 53 54 55 56 57 58 59 60 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 2.000 -9.760 au C 1.00 1 S 1 + ( -265.587 eV) + 2 2 2.000 -0.364 au C 1.00 2 S 1 + ( -9.897 eV) + 3 3 0.667 -0.024 au C 1.00 1 P:x 1 + ( -0.665 eV) + 4 4 0.667 -0.024 au C 1.00 1 P:y 1 + ( -0.665 eV) + 5 5 0.667 -0.024 au C 1.00 1 P:z 1 + ( -0.665 eV) + 6 6 2.000 -9.760 au C 1.00 1 S 2 + ( -265.587 eV) + 7 7 2.000 -0.364 au C 1.00 2 S 2 + ( -9.897 eV) + 8 8 0.667 -0.024 au C 1.00 1 P:x 2 + ( -0.665 eV) + 9 9 0.667 -0.024 au C 1.00 1 P:y 2 + ( -0.665 eV) + 10 10 0.667 -0.024 au C 1.00 1 P:z 2 + ( -0.665 eV) + 11 11 2.000 -9.760 au C 1.00 1 S 3 + ( -265.587 eV) + 12 12 2.000 -0.364 au C 1.00 2 S 3 + ( -9.897 eV) + 13 13 0.667 -0.024 au C 1.00 1 P:x 3 + ( -0.665 eV) + 14 14 0.667 -0.024 au C 1.00 1 P:y 3 + ( -0.665 eV) + 15 15 0.667 -0.024 au C 1.00 1 P:z 3 + ( -0.665 eV) + 16 16 2.000 -9.760 au C 1.00 1 S 4 + ( -265.587 eV) + 17 17 2.000 -0.364 au C 1.00 2 S 4 + ( -9.897 eV) + 18 18 0.667 -0.024 au C 1.00 1 P:x 4 + ( -0.665 eV) + 19 19 0.667 -0.024 au C 1.00 1 P:y 4 + ( -0.665 eV) + 20 20 0.667 -0.024 au C 1.00 1 P:z 4 + ( -0.665 eV) + 21 21 2.000 -9.760 au C 1.00 1 S 5 + ( -265.587 eV) + 22 22 2.000 -0.364 au C 1.00 2 S 5 + ( -9.897 eV) + 23 23 0.667 -0.024 au C 1.00 1 P:x 5 + ( -0.665 eV) + 24 24 0.667 -0.024 au C 1.00 1 P:y 5 + ( -0.665 eV) + 25 25 0.667 -0.024 au C 1.00 1 P:z 5 + ( -0.665 eV) + 26 26 2.000 -9.760 au C 1.00 1 S 6 + ( -265.587 eV) + 27 27 2.000 -0.364 au C 1.00 2 S 6 + ( -9.897 eV) + 28 28 0.667 -0.024 au C 1.00 1 P:x 6 + ( -0.665 eV) + 29 29 0.667 -0.024 au C 1.00 1 P:y 6 + ( -0.665 eV) + 30 30 0.667 -0.024 au C 1.00 1 P:z 6 + ( -0.665 eV) + 31 31 2.000 -9.760 au C 1.00 1 S 7 + ( -265.587 eV) + 32 32 2.000 -0.364 au C 1.00 2 S 7 + ( -9.897 eV) + 33 33 0.667 -0.024 au C 1.00 1 P:x 7 + ( -0.665 eV) + 34 34 0.667 -0.024 au C 1.00 1 P:y 7 + ( -0.665 eV) + 35 35 0.667 -0.024 au C 1.00 1 P:z 7 + ( -0.665 eV) + 36 36 2.000 -9.760 au C 1.00 1 S 8 + ( -265.587 eV) + 37 37 2.000 -0.364 au C 1.00 2 S 8 + ( -9.897 eV) + 38 38 0.667 -0.024 au C 1.00 1 P:x 8 + ( -0.665 eV) + 39 39 0.667 -0.024 au C 1.00 1 P:y 8 + ( -0.665 eV) + 40 40 0.667 -0.024 au C 1.00 1 P:z 8 + ( -0.665 eV) + 41 41 2.000 -9.760 au C 1.00 1 S 9 + ( -265.587 eV) + 42 42 2.000 -0.364 au C 1.00 2 S 9 + ( -9.897 eV) + 43 43 0.667 -0.024 au C 1.00 1 P:x 9 + ( -0.665 eV) + 44 44 0.667 -0.024 au C 1.00 1 P:y 9 + ( -0.665 eV) + 45 45 0.667 -0.024 au C 1.00 1 P:z 9 + ( -0.665 eV) + 46 46 2.000 -9.760 au C 1.00 1 S 10 + ( -265.587 eV) + 47 47 2.000 -0.364 au C 1.00 2 S 10 + ( -9.897 eV) + 48 48 0.667 -0.024 au C 1.00 1 P:x 10 + ( -0.665 eV) + 49 49 0.667 -0.024 au C 1.00 1 P:y 10 + ( -0.665 eV) + 50 50 0.667 -0.024 au C 1.00 1 P:z 10 + ( -0.665 eV) + 51 51 1.000 -0.122 au H 1.00 1 S 11 + ( -3.310 eV) + 52 52 1.000 -0.122 au H 1.00 1 S 12 + ( -3.310 eV) + 53 53 1.000 -0.122 au H 1.00 1 S 13 + ( -3.310 eV) + 54 54 1.000 -0.122 au H 1.00 1 S 14 + ( -3.310 eV) + 55 55 1.000 -0.122 au H 1.00 1 S 15 + ( -3.310 eV) + 56 56 1.000 -0.122 au H 1.00 1 S 16 + ( -3.310 eV) + 57 57 1.000 -0.122 au H 1.00 1 S 17 + ( -3.310 eV) + 58 58 1.000 -0.122 au H 1.00 1 S 18 + ( -3.310 eV) + 59 59 1.000 -0.122 au H 1.00 1 S 19 + ( -3.310 eV) + 60 60 1.000 -0.122 au H 1.00 1 S 20 + ( -3.310 eV) + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 3 + ----------------------- + 1 S 5.670000 + 2 S 1.720000 + 2 P 1.720000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 22 + ----------------------------------------------------------------------- + 1 S 11.340000 + 2 S 13.540000 + 2 S 9.660000 + 2 S 6.890000 + 2 S 4.920000 + 3 S 5.130000 + 3 S 3.860000 + 3 S 2.900000 + 3 S 2.180000 + 3 S 1.640000 + 2 P 7.390000 + 2 P 4.710000 + 3 P 4.410000 + 3 P 3.020000 + 3 P 2.060000 + 3 D 3.440000 + 3 D 2.690000 + 3 D 2.100000 + 3 D 1.640000 + 4 F 5.400000 + 4 F 3.550000 + 5 G 4.500000 + + Atom Type 2 (H) + ============== + + Valence Basis Sets: 1 + ----------------------- + 1 S 1.240000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 11 + ----------------------------------------------------------------------- + 1 S 3.160000 + 1 S 2.090000 + 1 S 1.380000 + 2 S 1.500000 + 2 P 4.000000 + 2 P 2.650000 + 2 P 1.750000 + 3 D 4.000000 + 3 D 2.500000 + 4 F 3.000000 + 5 G 4.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 2 3 4 5 6 7 8 9 10 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 + 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 + 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 + 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 + 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 + + H 11 12 13 14 15 16 17 18 19 20 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 + + Total number of charge fitting functions (nprimf) 1340 + Total number of Cartesian basis functions (naos) 60 + Total number of Cartesian core functions (ncos) 0 + +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000010000 + secondary criterion: 0.0010000000 + + Mix parameter (when DIIS does not apply): 0.2000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 4.0000000000 + ------- Initial precision: 4.0000000000 + Min. precision (optimization): 4.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-05 + ------------------ Fit functions: 0.1000000000E-05 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-07 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 1830 1830 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: NORMAL + + Lebedev angular grid order range: from 11 to 23 + Nr. of radial points range: from 46 to 49 + + Total nr. of points: 119222 + Nr. of blocks: 932 + Block length: 128 + Nr. of dummy points: 74 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + A :26...45 ( 2.00 -0.2985) ( 2.00 -0.2975) ( 2.00 -0.2710) ( 2.00 -0.2624) + ( 2.00 -0.2423) ( 2.00 -0.2369) ( 2.00 -0.2201) ( 2.00 -0.1780) + ( 2.00 -0.1605) ( 2.00 -0.1245) ( 0.00 0.0052) ( 0.00 0.0537) + ( 0.00 0.0638) ( 0.00 0.1341) ( 0.00 0.2143) ( 0.00 0.2791) + ( 0.00 0.2869) ( 0.00 0.3223) ( 0.00 0.3228) ( 0.00 0.3460) + + CYCLE 2 + d-Pmat mean: 0.55E-02 + imax= 35: -0.35E-01 + orbitals (Q,E): + --------------- + A :26...36 ( 2.00 -0.2986) ( 2.00 -0.2978) ( 2.00 -0.2732) ( 2.00 -0.2637) + ( 2.00 -0.2450) ( 2.00 -0.2397) ( 2.00 -0.2213) ( 2.00 -0.1761) + ( 2.00 -0.1615) ( 2.00 -0.1248) ( 0.00 0.0047) + + CYCLE 3 + d-Pmat mean: 0.54E-02 + imax= 30: -0.25E-01 + orbitals (Q,E): + --------------- + A :26...36 ( 2.00 -0.2974) ( 2.00 -0.2974) ( 2.00 -0.2701) ( 2.00 -0.2642) + ( 2.00 -0.2461) ( 2.00 -0.2414) ( 2.00 -0.2170) ( 2.00 -0.1705) + ( 2.00 -0.1588) ( 2.00 -0.1228) ( 0.00 0.0049) + + CYCLE 4 + d-Pmat mean: 0.69E-02 + imax= 35: -0.39E-01 + orbitals (Q,E): + --------------- + A :26...36 ( 2.00 -0.2976) ( 2.00 -0.2973) ( 2.00 -0.2699) ( 2.00 -0.2643) + ( 2.00 -0.2466) ( 2.00 -0.2414) ( 2.00 -0.2174) ( 2.00 -0.1714) + ( 2.00 -0.1597) ( 2.00 -0.1212) ( 0.00 0.0065) + + CYCLE 5 + d-Pmat mean: 0.29E-02 + imax= 20: 0.11E-01 + orbitals (Q,E): + --------------- + A :26...36 ( 2.00 -0.2978) ( 2.00 -0.2973) ( 2.00 -0.2705) ( 2.00 -0.2647) + ( 2.00 -0.2468) ( 2.00 -0.2418) ( 2.00 -0.2182) ( 2.00 -0.1712) + ( 2.00 -0.1589) ( 2.00 -0.1222) ( 0.00 0.0055) + + CYCLE 6 + d-Pmat mean: 0.38E-03 + imax= 15: 0.99E-03 + orbitals (Q,E): + --------------- + A :26...36 ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) ( 2.00 -0.2646) + ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) ( 2.00 -0.1710) + ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) + diff --git a/ADF/ADF2013.01/stopiter_dvb_sp_d.adfout b/ADF/ADF2013.01/stopiter_dvb_sp_d.adfout new file mode 100644 index 0000000..07f5a47 --- /dev/null +++ b/ADF/ADF2013.01/stopiter_dvb_sp_d.adfout @@ -0,0 +1,1815 @@ +(INPUT FILE) +Create H file=/usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/H +XC + GGA Blyp +End +End Input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb19-2014 06:13:39 Nodes: 1 Procs: 1 + + + Hydrogen (SZ) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/H + Hydrogen (SZ) + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 1 + P 0 + D 0 + F 0 + ------------------------------------------------- + + Total: 1 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (H) + ============== + + Valence Basis Sets: 1 + ----------------------- + 1 S 1.240000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 11 + ----------------------------------------------------------------------- + 1 S 3.160000 + 1 S 2.090000 + 1 S 1.380000 + 2 S 1.500000 + 2 P 4.000000 + 2 P 2.650000 + 2 P 1.750000 + 3 D 4.000000 + 3 D 2.500000 + 4 F 3.000000 + 5 G 4.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 1 + + Total number of charge fitting functions (nprimf) 50 + Total number of Cartesian basis functions (naos) 1 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 1 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 10.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-11 + ------------------ Fit functions: 0.1000000000E-11 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-13 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 1 1 + + + + ==================================================== + Numerical Integration : Voronoi Polyhedra (Te Velde) + ==================================================== + + General Accuracy Parameter : 10.00 + + Symmetry used in the points section: ATOM + + + Summary of the Symmetry Unique Points: + -------------------------------------- + Nr. of used Symmetry Operators 1 + + Points in the Atomic Spheres 34 + Points in the Atomic Polyhedra 0 + Points in the Outer Region 0 + ---------------------------------------------------- + Total 34 + + Sum of Weights 33854.777883 + + Total nr. of points: 34 + Nr. of blocks: 1 + Block length: 34 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + S :1...1 ( 1.00 -0.1216) + + CYCLE 2 + d-Pmat mean: 0.00E+00 + imax= 1: 0.00E+00 + orbitals (Q,E): + --------------- + S :1...1 ( 1.00 -0.1216) + + SCF CONVERGED + + CYCLE 3 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Setting up for NEW gradients in focky + *** Using FIT density in focky + + Orbital Energies, per Irrep and Spin: + ====================================== + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 1.000 -0.12163331707833E+00 -3.310 0.00E+00 + + + Partially Occupied: + 1 S -0.12163331707833E+00 + + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 H 1.0000 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + Atom-Atom Population Matrix (off-diagonal elements not doubled) + =============================================================== + + 1 : 1.0000 + + + + ============= + Dipole Moment *** (Debye) *** + ============= + + Vector : 0.00000000 0.00000000 0.00000000 + Magnitude: 0.00000000 + + This molecular dipole moment is calculated with analytic integration + + + + ========================================= + Quadrupole Moment (Buckingham convention) *** (a.u.) *** + ========================================= + + quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + + This molecular quadrupole moment is calculated with analytic integration + + + + =============================================================================== + Electrostatic potential at the Nuclei due to valence electrons and other nuclei + =============================================================================== + + Atom Potential + ---- --------- + 1) H 1.23926638 + + + ======================== + No memory problems found + ======================== + + Maximum number of active allocate calls: 264 + + ******************************************************************************* + + A D F E X I T + NORMAL TERMINATION + + + + ================= + Timing Statistics + ================= + + Total Used : CPU= 0.09 System= 0.05 Elapsed= 0.20 + + Calls Section ( Mean, Percentage ) + --------------------------------------------------------------------------------------------------- + 3 >< ................ 0.00 0.00 0.00 2.04 0.00 1.21 + 1 INIT ................ 0.01 9.57 0.00 2.04 0.02 9.49 + 1 GEOMET ................ 0.01 9.57 0.02 40.82 0.04 19.31 + 1 INPUTA ................ 0.00 2.13 0.00 0.00 0.00 0.75 + 1 MAINSY ................ 0.00 2.13 0.00 4.08 0.01 4.14 + 1 SYMFIT ................ 0.00 1.06 0.00 0.00 0.00 0.23 + 1 CORORT ................ 0.00 0.00 0.00 2.04 0.00 0.54 + 1 SYMORB ................ 0.00 0.00 0.00 0.00 0.00 0.53 + 1 FITINT ................ 0.00 2.13 0.00 4.08 0.02 8.28 + 1 CLSMAT ................ 0.00 0.00 0.00 2.04 0.00 0.57 + 1 ORTHON ................ 0.00 1.06 0.00 2.04 0.00 0.68 + 1 GENPT ................ 0.00 2.13 0.00 8.16 0.01 4.53 + 1 PTBAS ................ 0.00 2.13 0.00 0.00 0.00 1.33 + 3 FOCKY ................ 0.01 38.30 0.00 20.41 0.02 24.99 + 3 FOCKTR ................ 0.00 1.06 0.00 2.04 0.00 0.55 + 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.05 + 3 SDIIS ................ 0.00 1.06 0.00 0.00 0.00 1.61 + 3 EMERGE ................ 0.00 2.13 0.00 4.08 0.00 4.66 + 1 COREPS ................ 0.00 4.25 0.00 0.00 0.00 1.90 + 1 POPAN ................ 0.00 2.13 0.00 0.00 0.00 1.12 + 1 DEBYE ................ 0.00 0.00 0.00 0.00 0.00 0.52 + 1 QMPOT ................ 0.00 1.06 0.00 2.04 0.00 0.91 + 1 EXIT PROCEDURE ......... 0.02 18.08 0.00 4.08 0.02 12.10 + + + Currently Open Files (EXIT00) + ==================== + + Unit Access Format Status Type Ident (file) + ------------------------------------------------------- + 3 SEQ FORM TRANSP NORMAL LOGFILE + ( logfile ) + + + Buffered I/O statistics + ======================= + Memory available: 67108864 + Number of records fitting in memory: 16131 + Input : 3.0% of 1091 *4k bytes + Output: 13.8% of 932 *4k bytes + Records from serial files evicted: 0 + others evicted: 0 + Hash table lookups: 5461 with 0 conflicts ( 0.00%) + + *************************************************************************************************** + (LOGFILE) + <06:13:39> ADF 2013.01 RunTime: Feb19-2014 06:13:39 Nodes: 1 Procs: 1 + <06:13:39> Hydrogen (SZ) + <06:13:39> RunType : CREATE + <06:13:39> Net Charge: 0 (Nuclei minus Electrons) + <06:13:39> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.H 0.000000 0.000000 0.000000 + <06:13:39> >>>> CORORT + <06:13:39> >>>> FITINT + <06:13:39> >>>> CLSMAT + <06:13:39> >>>> ORTHON + <06:13:39> >>>> GENPT + <06:13:39> Acc.Num.Int.= 10.000 + <06:13:39> Block Length= 34 + <06:13:39> >>>> PTBAS + <06:13:39> >>>> CYCLE + <06:13:39> 1 + <06:13:39> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <06:13:39> SCF converged + <06:13:39> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <06:13:39> Solutions with partially occupied orbitals may not be + <06:13:39> lowest in energy. You might consider lowering the + <06:13:39> symmetry in the input and explicitly specifying integer + <06:13:39> occupations. In that case always check that you obtain + <06:13:39> an aufbau solution. + <06:13:39> >>>> POPAN + <06:13:39> >>>> DEBYE + <06:13:39> NORMAL TERMINATION + <06:13:39> END +(INPUT FILE) +Create C file=/usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/C +XC + GGA Blyp +End +End Input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb19-2014 06:13:42 Nodes: 1 Procs: 1 + + Carbon (SZ) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/C + Carbon (SZ) + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 2*2 + P 2 + D 0 + F 0 + ------------------------------------------------- + + Total: 6 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 3 + ----------------------- + 1 S 5.670000 + 2 S 1.720000 + 2 P 1.720000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 22 + ----------------------------------------------------------------------- + 1 S 11.340000 + 2 S 13.540000 + 2 S 9.660000 + 2 S 6.890000 + 2 S 4.920000 + 3 S 5.130000 + 3 S 3.860000 + 3 S 2.900000 + 3 S 2.180000 + 3 S 1.640000 + 2 P 7.390000 + 2 P 4.710000 + 3 P 4.410000 + 3 P 3.020000 + 3 P 2.060000 + 3 D 3.440000 + 3 D 2.690000 + 3 D 2.100000 + 3 D 1.640000 + 4 F 5.400000 + 4 F 3.550000 + 5 G 4.500000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 + 0 0 0 1 1.720 2 + 1 0 0 0 1.720 3 + 0 1 0 0 1.720 4 + 0 0 1 0 1.720 5 + + Total number of charge fitting functions (nprimf) 84 + Total number of Cartesian basis functions (naos) 5 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 + 0 0 0 1 1.720 2 + 1 0 0 0 1.720 3 + 0 1 0 0 1.720 4 + 0 0 1 0 1.720 5 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 10.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-11 + ------------------ Fit functions: 0.1000000000E-11 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-13 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 15 15 + + + + ==================================================== + Numerical Integration : Voronoi Polyhedra (Te Velde) + ==================================================== + + General Accuracy Parameter : 10.00 + + Symmetry used in the points section: ATOM + + + Summary of the Symmetry Unique Points: + -------------------------------------- + Nr. of used Symmetry Operators 1 + + Points in the Atomic Spheres 48 + Points in the Atomic Polyhedra 0 + Points in the Outer Region 0 + ---------------------------------------------------- + Total 48 + + Sum of Weights 58501.056183 + + Total nr. of points: 48 + Nr. of blocks: 1 + Block length: 48 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) + P :1...1 ( 2.00 -3.0741) + + CYCLE 2 + d-Pmat mean: 0.00E+00 + imax= 5: 0.00E+00 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) + P :1...1 ( 2.00 -0.0244) + + SCF CONVERGED + + CYCLE 3 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Setting up for NEW gradients in focky + *** Using FIT density in focky + + Orbital Energies, per Irrep and Spin: + ====================================== + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 2.000 -0.97601381783327E+01 -265.587 0.00E+00 + 2 2.000 -0.36369143932963E+00 -9.897 0.00E+00 + P + 1 2.000 -0.24432272455359E-01 -0.665 0.00E+00 + + + Partially Occupied: + 1 P -0.24432272455359E-01 + + HOMO : 2 S -0.36369143932963E+00 + + + + Orbital Energies, all Irreps + ======================================== + + Irrep no. (spin) Occup E (au) E (eV) + --------------------------------------------------------------------------- + S 1 2.00 -0.97601381783327E+01 -265.5869 + S 2 2.00 -0.36369143932963E+00 -9.8965 + P 1 2.00 -0.24432272455359E-01 -0.6648 + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + Atom-Atom Population Matrix (off-diagonal elements not doubled) + =============================================================== + + 1 : 6.0000 + + + + ============= + Dipole Moment *** (Debye) *** + ============= + + Vector : 0.00000000 0.00000000 0.00000000 + Magnitude: 0.00000000 + + This molecular dipole moment is calculated with analytic integration + + + + ========================================= + Quadrupole Moment (Buckingham convention) *** (a.u.) *** + ========================================= + + quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + + This molecular quadrupole moment is calculated with analytic integration + + + + =============================================================================== + Electrostatic potential at the Nuclei due to valence electrons and other nuclei + =============================================================================== + + Atom Potential + ---- --------- + 1) C 14.98166635 + + + ======================== + No memory problems found + ======================== + + Maximum number of active allocate calls: 300 + + ******************************************************************************* + + A D F E X I T + NORMAL TERMINATION + + + + ================= + Timing Statistics + ================= + + Total Used : CPU= 0.12 System= 0.05 Elapsed= 2.27 + + Calls Section ( Mean, Percentage ) + --------------------------------------------------------------------------------------------------- + 3 >< ................ 0.00 0.86 0.00 0.00 0.00 0.11 + 1 INIT ................ 0.01 6.03 0.00 3.77 2.07 91.25 + 1 GEOMET ................ 0.01 8.62 0.02 39.62 0.04 1.68 + 1 INPUTA ................ 0.00 1.72 0.00 0.00 0.00 0.07 + 1 MAINSY ................ 0.00 2.59 0.00 3.77 0.01 0.42 + 1 SYMFIT ................ 0.00 0.86 0.00 0.00 0.00 0.02 + 1 CORORT ................ 0.00 0.00 0.00 1.89 0.00 0.05 + 1 SYMORB ................ 0.00 0.00 0.00 0.00 0.00 0.05 + 1 FITINT ................ 0.00 2.59 0.00 7.55 0.02 0.76 + 1 CLSMAT ................ 0.00 0.00 0.00 0.00 0.00 0.06 + 1 ORTHON ................ 0.00 0.86 0.00 0.00 0.00 0.07 + 1 GENPT ................ 0.00 2.59 0.00 5.66 0.01 0.39 + 1 PTBAS ................ 0.00 0.86 0.00 1.89 0.00 0.13 + 3 FOCKY ................ 0.02 45.69 0.00 20.75 0.02 2.81 + 3 FOCKTR ................ 0.00 0.86 0.00 0.00 0.00 0.05 + 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.00 + 3 SDIIS ................ 0.00 1.72 0.00 1.89 0.00 0.15 + 3 EMERGE ................ 0.00 5.17 0.00 0.00 0.00 0.37 + 1 COREPS ................ 0.00 0.86 0.00 3.77 0.00 0.18 + 1 POPAN ................ 0.00 0.86 0.00 3.77 0.00 0.14 + 1 DEBYE ................ 0.00 0.00 0.00 0.00 0.00 0.05 + 1 QMPOT ................ 0.00 1.72 0.00 0.00 0.00 0.09 + 1 EXIT PROCEDURE ......... 0.02 15.52 0.00 5.66 0.02 1.08 + + + Currently Open Files (EXIT00) + ==================== + + Unit Access Format Status Type Ident (file) + ------------------------------------------------------- + 3 SEQ FORM TRANSP NORMAL LOGFILE + ( logfile ) + + + Buffered I/O statistics + ======================= + Memory available: 67108864 + Number of records fitting in memory: 16131 + Input : 2.5% of 1323 *4k bytes + Output: 13.4% of 1049 *4k bytes + Records from serial files evicted: 0 + others evicted: 0 + Hash table lookups: 6458 with 0 conflicts ( 0.00%) + + *************************************************************************************************** + (LOGFILE) + <06:13:39> ADF 2013.01 RunTime: Feb19-2014 06:13:39 Nodes: 1 Procs: 1 + <06:13:39> Hydrogen (SZ) + <06:13:39> RunType : CREATE + <06:13:39> Net Charge: 0 (Nuclei minus Electrons) + <06:13:39> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.H 0.000000 0.000000 0.000000 + <06:13:39> >>>> CORORT + <06:13:39> >>>> FITINT + <06:13:39> >>>> CLSMAT + <06:13:39> >>>> ORTHON + <06:13:39> >>>> GENPT + <06:13:39> Acc.Num.Int.= 10.000 + <06:13:39> Block Length= 34 + <06:13:39> >>>> PTBAS + <06:13:39> >>>> CYCLE + <06:13:39> 1 + <06:13:39> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <06:13:39> SCF converged + <06:13:39> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <06:13:39> Solutions with partially occupied orbitals may not be + <06:13:39> lowest in energy. You might consider lowering the + <06:13:39> symmetry in the input and explicitly specifying integer + <06:13:39> occupations. In that case always check that you obtain + <06:13:39> an aufbau solution. + <06:13:39> >>>> POPAN + <06:13:39> >>>> DEBYE + <06:13:39> NORMAL TERMINATION + <06:13:39> END + <06:13:42> ADF 2013.01 RunTime: Feb19-2014 06:13:42 Nodes: 1 Procs: 1 + <06:13:42> Carbon (SZ) + <06:13:42> RunType : CREATE + <06:13:42> Net Charge: 0 (Nuclei minus Electrons) + <06:13:42> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.C 0.000000 0.000000 0.000000 + <06:13:42> >>>> CORORT + <06:13:42> >>>> FITINT + <06:13:42> >>>> CLSMAT + <06:13:42> >>>> ORTHON + <06:13:42> >>>> GENPT + <06:13:42> Acc.Num.Int.= 10.000 + <06:13:42> Block Length= 48 + <06:13:42> >>>> PTBAS + <06:13:42> >>>> CYCLE + <06:13:42> 1 + <06:13:42> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <06:13:42> SCF converged + <06:13:42> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <06:13:42> Solutions with partially occupied orbitals may not be + <06:13:42> lowest in energy. You might consider lowering the + <06:13:42> symmetry in the input and explicitly specifying integer + <06:13:42> occupations. In that case always check that you obtain + <06:13:42> an aufbau solution. + <06:13:42> >>>> POPAN + <06:13:42> >>>> DEBYE + <06:13:42> NORMAL TERMINATION + <06:13:42> END +(INPUT FILE) +title 1,4-divinyl-benzene, SZ, BLYP, nosym + +symmetry NOSYM + +charge 0 0 +atoms + C -1.275568 0.692949 0.000000 + C -1.211011 -0.742036 0.000000 + C 0.032360 -1.415271 0.000000 + C 1.275568 -0.692949 0.000000 + C 1.211011 0.742036 0.000000 + H -2.143529 -1.330976 0.000000 + H 0.053320 -2.519080 0.000000 + H 2.143529 1.330976 0.000000 + C 2.571440 -1.457016 0.000000 + C 3.824633 -0.930233 0.000000 + H 4.012223 0.154429 0.000000 + H 2.455501 -2.556634 0.000000 + H 4.714807 -1.577980 0.000000 + C -2.571440 1.457016 0.000000 + H -2.455501 2.556634 0.000000 + C -3.824633 0.930233 0.000000 + H -4.012223 -0.154429 0.000000 + H -4.714807 1.577980 0.000000 + C -0.032360 1.415271 0.000000 + H -0.053320 2.519080 0.000000 +end + +XC + GGA Blyp +end + +EPRINT + EigVal 99999 99999 +end + +Fragments +H t21.H +C t21.C +End +end input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb19-2014 06:13:42 Nodes: 1 Procs: 1 + + 1,4-divinyl-benzene, SZ, BLYP, nosym + + + + =========================== + A T T A C H E D F I L E S + =========================== + + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + Fragments: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + Fragment File(s) + ---------------- + C: + file : t21.C + jobid: ADF 2013.01 RunTime: Feb19-2014 06:13:42 Nodes: 1 Procs: 1 + title: Carbon (SZ) + H: + file : t21.H + jobid: ADF 2013.01 RunTime: Feb19-2014 06:13:39 Nodes: 1 Procs: 1 + title: Hydrogen (SZ) + + + + ************************************ + * R U N T Y P E : SINGLE POINT * + ************************************ + + + + + =============== + G E O M E T R Y *** Planar Molecule *** + =============== + + + ATOMS + ===== X Y Z CHARGE + (Angstrom) Nucl +Core At.Mass + -------------------------- ---------------- ------- + 1 C -1.2756 0.6929 0.0000 6.00 6.00 12.0000 + 2 C -1.2110 -0.7420 0.0000 6.00 6.00 12.0000 + 3 C 0.0324 -1.4153 0.0000 6.00 6.00 12.0000 + 4 C 1.2756 -0.6929 0.0000 6.00 6.00 12.0000 + 5 C 1.2110 0.7420 0.0000 6.00 6.00 12.0000 + 6 H -2.1435 -1.3310 0.0000 1.00 1.00 1.0078 + 7 H 0.0533 -2.5191 0.0000 1.00 1.00 1.0078 + 8 H 2.1435 1.3310 0.0000 1.00 1.00 1.0078 + 9 C 2.5714 -1.4570 0.0000 6.00 6.00 12.0000 + 10 C 3.8246 -0.9302 0.0000 6.00 6.00 12.0000 + 11 H 4.0122 0.1544 0.0000 1.00 1.00 1.0078 + 12 H 2.4555 -2.5566 0.0000 1.00 1.00 1.0078 + 13 H 4.7148 -1.5780 0.0000 1.00 1.00 1.0078 + 14 C -2.5714 1.4570 0.0000 6.00 6.00 12.0000 + 15 H -2.4555 2.5566 0.0000 1.00 1.00 1.0078 + 16 C -3.8246 0.9302 0.0000 6.00 6.00 12.0000 + 17 H -4.0122 -0.1544 0.0000 1.00 1.00 1.0078 + 18 H -4.7148 1.5780 0.0000 1.00 1.00 1.0078 + 19 C -0.0324 1.4153 0.0000 6.00 6.00 12.0000 + 20 H -0.0533 2.5191 0.0000 1.00 1.00 1.0078 + + + FRAGMENTS + ========= Atoms in this Fragment Cart. coord.s (Angstrom) + ------------------------------------------------------- + 1 C 1 C -1.2756 0.6929 0.0000 + 2 C 2 C -1.2110 -0.7420 0.0000 + 3 C 3 C 0.0324 -1.4153 0.0000 + 4 C 4 C 1.2756 -0.6929 0.0000 + 5 C 5 C 1.2110 0.7420 0.0000 + 6 C 9 C 2.5714 -1.4570 0.0000 + 7 C 10 C 3.8246 -0.9302 0.0000 + 8 C 14 C -2.5714 1.4570 0.0000 + 9 C 16 C -3.8246 0.9302 0.0000 + 10 C 19 C -0.0324 1.4153 0.0000 + 11 H 6 H -2.1435 -1.3310 0.0000 + 12 H 7 H 0.0533 -2.5191 0.0000 + 13 H 8 H 2.1435 1.3310 0.0000 + 14 H 11 H 4.0122 0.1544 0.0000 + 15 H 12 H 2.4555 -2.5566 0.0000 + 16 H 13 H 4.7148 -1.5780 0.0000 + 17 H 15 H -2.4555 2.5566 0.0000 + 18 H 17 H -4.0122 -0.1544 0.0000 + 19 H 18 H -4.7148 1.5780 0.0000 + 20 H 20 H -0.0533 2.5191 0.0000 + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: NOSYM + + Irreducible Representations, including subspecies + ------------------------------------------------- + A + + + Configuration of Valence Electrons + ================================== + ( determined in the SCF procedure ) + + Total: 70 + + Net Charge: 0 (Nuclei minus Electrons) + + Aufbau principle for MO occupations will be applied through SCF cycle no. 30 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. +1 + *************************************************************************************************** + + + + **************************************** + * B U I L D : (Fragments, Functions) * + **************************************** + + + + + ======= + S F O s *** (Symmetrized Fragment Orbitals) *** + ======= + + SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the + irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by + an irrep of the molecule and by a few (or only one) generating FOs. + The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in + this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. + + The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) + Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. + + The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis + functions that participate in the description of the SFOs depend on the irrep. The indices of the + involved functions are printed below for each irrep. + (The complete list of primitive basis functions is printed in another section) + + Total nr. of (C)SFOs (summation over all irreps) : 60 + + NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. + + + + === A === + Nr. of SFOs : 60 + Cartesian basis functions that participate in this irrep (total number = 60) : + 1 2 3 4 5 6 7 8 9 10 + 11 12 13 14 15 16 17 18 19 20 + 21 22 23 24 25 26 27 28 29 30 + 31 32 33 34 35 36 37 38 39 40 + 41 42 43 44 45 46 47 48 49 50 + 51 52 53 54 55 56 57 58 59 60 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 2.000 -9.760 au C 1.00 1 S 1 + ( -265.587 eV) + 2 2 2.000 -0.364 au C 1.00 2 S 1 + ( -9.897 eV) + 3 3 0.667 -0.024 au C 1.00 1 P:x 1 + ( -0.665 eV) + 4 4 0.667 -0.024 au C 1.00 1 P:y 1 + ( -0.665 eV) + 5 5 0.667 -0.024 au C 1.00 1 P:z 1 + ( -0.665 eV) + 6 6 2.000 -9.760 au C 1.00 1 S 2 + ( -265.587 eV) + 7 7 2.000 -0.364 au C 1.00 2 S 2 + ( -9.897 eV) + 8 8 0.667 -0.024 au C 1.00 1 P:x 2 + ( -0.665 eV) + 9 9 0.667 -0.024 au C 1.00 1 P:y 2 + ( -0.665 eV) + 10 10 0.667 -0.024 au C 1.00 1 P:z 2 + ( -0.665 eV) + 11 11 2.000 -9.760 au C 1.00 1 S 3 + ( -265.587 eV) + 12 12 2.000 -0.364 au C 1.00 2 S 3 + ( -9.897 eV) + 13 13 0.667 -0.024 au C 1.00 1 P:x 3 + ( -0.665 eV) + 14 14 0.667 -0.024 au C 1.00 1 P:y 3 + ( -0.665 eV) + 15 15 0.667 -0.024 au C 1.00 1 P:z 3 + ( -0.665 eV) + 16 16 2.000 -9.760 au C 1.00 1 S 4 + ( -265.587 eV) + 17 17 2.000 -0.364 au C 1.00 2 S 4 + ( -9.897 eV) + 18 18 0.667 -0.024 au C 1.00 1 P:x 4 + ( -0.665 eV) + 19 19 0.667 -0.024 au C 1.00 1 P:y 4 + ( -0.665 eV) + 20 20 0.667 -0.024 au C 1.00 1 P:z 4 + ( -0.665 eV) + 21 21 2.000 -9.760 au C 1.00 1 S 5 + ( -265.587 eV) + 22 22 2.000 -0.364 au C 1.00 2 S 5 + ( -9.897 eV) + 23 23 0.667 -0.024 au C 1.00 1 P:x 5 + ( -0.665 eV) + 24 24 0.667 -0.024 au C 1.00 1 P:y 5 + ( -0.665 eV) + 25 25 0.667 -0.024 au C 1.00 1 P:z 5 + ( -0.665 eV) + 26 26 2.000 -9.760 au C 1.00 1 S 6 + ( -265.587 eV) + 27 27 2.000 -0.364 au C 1.00 2 S 6 + ( -9.897 eV) + 28 28 0.667 -0.024 au C 1.00 1 P:x 6 + ( -0.665 eV) + 29 29 0.667 -0.024 au C 1.00 1 P:y 6 + ( -0.665 eV) + 30 30 0.667 -0.024 au C 1.00 1 P:z 6 + ( -0.665 eV) + 31 31 2.000 -9.760 au C 1.00 1 S 7 + ( -265.587 eV) + 32 32 2.000 -0.364 au C 1.00 2 S 7 + ( -9.897 eV) + 33 33 0.667 -0.024 au C 1.00 1 P:x 7 + ( -0.665 eV) + 34 34 0.667 -0.024 au C 1.00 1 P:y 7 + ( -0.665 eV) + 35 35 0.667 -0.024 au C 1.00 1 P:z 7 + ( -0.665 eV) + 36 36 2.000 -9.760 au C 1.00 1 S 8 + ( -265.587 eV) + 37 37 2.000 -0.364 au C 1.00 2 S 8 + ( -9.897 eV) + 38 38 0.667 -0.024 au C 1.00 1 P:x 8 + ( -0.665 eV) + 39 39 0.667 -0.024 au C 1.00 1 P:y 8 + ( -0.665 eV) + 40 40 0.667 -0.024 au C 1.00 1 P:z 8 + ( -0.665 eV) + 41 41 2.000 -9.760 au C 1.00 1 S 9 + ( -265.587 eV) + 42 42 2.000 -0.364 au C 1.00 2 S 9 + ( -9.897 eV) + 43 43 0.667 -0.024 au C 1.00 1 P:x 9 + ( -0.665 eV) + 44 44 0.667 -0.024 au C 1.00 1 P:y 9 + ( -0.665 eV) + 45 45 0.667 -0.024 au C 1.00 1 P:z 9 + ( -0.665 eV) + 46 46 2.000 -9.760 au C 1.00 1 S 10 + ( -265.587 eV) + 47 47 2.000 -0.364 au C 1.00 2 S 10 + ( -9.897 eV) + 48 48 0.667 -0.024 au C 1.00 1 P:x 10 + ( -0.665 eV) + 49 49 0.667 -0.024 au C 1.00 1 P:y 10 + ( -0.665 eV) + 50 50 0.667 -0.024 au C 1.00 1 P:z 10 + ( -0.665 eV) + 51 51 1.000 -0.122 au H 1.00 1 S 11 + ( -3.310 eV) + 52 52 1.000 -0.122 au H 1.00 1 S 12 + ( -3.310 eV) + 53 53 1.000 -0.122 au H 1.00 1 S 13 + ( -3.310 eV) + 54 54 1.000 -0.122 au H 1.00 1 S 14 + ( -3.310 eV) + 55 55 1.000 -0.122 au H 1.00 1 S 15 + ( -3.310 eV) + 56 56 1.000 -0.122 au H 1.00 1 S 16 + ( -3.310 eV) + 57 57 1.000 -0.122 au H 1.00 1 S 17 + ( -3.310 eV) + 58 58 1.000 -0.122 au H 1.00 1 S 18 + ( -3.310 eV) + 59 59 1.000 -0.122 au H 1.00 1 S 19 + ( -3.310 eV) + 60 60 1.000 -0.122 au H 1.00 1 S 20 + ( -3.310 eV) + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 3 + ----------------------- + 1 S 5.670000 + 2 S 1.720000 + 2 P 1.720000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 22 + ----------------------------------------------------------------------- + 1 S 11.340000 + 2 S 13.540000 + 2 S 9.660000 + 2 S 6.890000 + 2 S 4.920000 + 3 S 5.130000 + 3 S 3.860000 + 3 S 2.900000 + 3 S 2.180000 + 3 S 1.640000 + 2 P 7.390000 + 2 P 4.710000 + 3 P 4.410000 + 3 P 3.020000 + 3 P 2.060000 + 3 D 3.440000 + 3 D 2.690000 + 3 D 2.100000 + 3 D 1.640000 + 4 F 5.400000 + 4 F 3.550000 + 5 G 4.500000 + + Atom Type 2 (H) + ============== + + Valence Basis Sets: 1 + ----------------------- + 1 S 1.240000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 11 + ----------------------------------------------------------------------- + 1 S 3.160000 + 1 S 2.090000 + 1 S 1.380000 + 2 S 1.500000 + 2 P 4.000000 + 2 P 2.650000 + 2 P 1.750000 + 3 D 4.000000 + 3 D 2.500000 + 4 F 3.000000 + 5 G 4.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 2 3 4 5 6 7 8 9 10 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 + 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 + 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 + 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 + 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 + + H 11 12 13 14 15 16 17 18 19 20 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 + + Total number of charge fitting functions (nprimf) 1340 + Total number of Cartesian basis functions (naos) 60 + Total number of Cartesian core functions (ncos) 0 + +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000010000 + secondary criterion: 0.0010000000 + + Mix parameter (when DIIS does not apply): 0.2000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 4.0000000000 + ------- Initial precision: 4.0000000000 + Min. precision (optimization): 4.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-05 + ------------------ Fit functions: 0.1000000000E-05 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-07 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 1830 1830 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: NORMAL + + Lebedev angular grid order range: from 11 to 23 + Nr. of radial points range: from 46 to 49 + + Total nr. of points: 119222 + Nr. of blocks: 932 + Block length: 128 + Nr. of dummy points: 74 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + A :1...60 ( 2.00 -9.8013) ( 2.00 -9.8013) ( 2.00 -9.7966) ( 2.00 -9.7966) + ( 2.00 -9.7962) ( 2.00 -9.7961) ( 2.00 -9.7955) ( 2.00 -9.7955) + ( 2.00 -9.7902) ( 2.00 -9.7902) ( 2.00 -0.7172) ( 2.00 -0.6707) + ( 2.00 -0.6429) ( 2.00 -0.6198) ( 2.00 -0.5920) ( 2.00 -0.5181) + ( 2.00 -0.4892) ( 2.00 -0.4683) ( 2.00 -0.4461) ( 2.00 -0.3979) + ( 2.00 -0.3815) ( 2.00 -0.3542) ( 2.00 -0.3450) ( 2.00 -0.3408) + ( 2.00 -0.3181) ( 2.00 -0.2985) ( 2.00 -0.2975) ( 2.00 -0.2710) + ( 2.00 -0.2624) ( 2.00 -0.2423) ( 2.00 -0.2369) ( 2.00 -0.2201) + ( 2.00 -0.1780) ( 2.00 -0.1605) ( 2.00 -0.1245) ( 0.00 0.0052) + ( 0.00 0.0537) ( 0.00 0.0638) ( 0.00 0.1341) ( 0.00 0.2143) + ( 0.00 0.2791) ( 0.00 0.2869) ( 0.00 0.3223) ( 0.00 0.3228) + ( 0.00 0.3460) ( 0.00 0.3486) ( 0.00 0.3656) ( 0.00 0.3712) + ( 0.00 0.3835) ( 0.00 0.4058) ( 0.00 0.4537) ( 0.00 0.4690) + ( 0.00 0.5008) ( 0.00 0.5173) ( 0.00 0.5426) ( 0.00 0.5559) + ( 0.00 0.5929) ( 0.00 0.6212) ( 0.00 0.6842) ( 0.00 0.7011) + + CYCLE 2 + d-Pmat mean: 0.55E-02 + imax= 35: -0.35E-01 + orbitals (Q,E): + --------------- + A :1...36 ( 2.00 -9.8218) ( 2.00 -9.8217) ( 2.00 -9.8203) ( 2.00 -9.8203) + ( 2.00 -9.8172) ( 2.00 -9.8172) ( 2.00 -9.8165) ( 2.00 -9.8165) + ( 2.00 -9.8108) ( 2.00 -9.8108) ( 2.00 -0.7202) ( 2.00 -0.6718) + ( 2.00 -0.6413) ( 2.00 -0.6214) ( 2.00 -0.5926) ( 2.00 -0.5197) + ( 2.00 -0.4915) ( 2.00 -0.4687) ( 2.00 -0.4472) ( 2.00 -0.3983) + ( 2.00 -0.3817) ( 2.00 -0.3555) ( 2.00 -0.3431) ( 2.00 -0.3415) + ( 2.00 -0.3197) ( 2.00 -0.2986) ( 2.00 -0.2978) ( 2.00 -0.2732) + ( 2.00 -0.2637) ( 2.00 -0.2450) ( 2.00 -0.2397) ( 2.00 -0.2213) + ( 2.00 -0.1761) ( 2.00 -0.1615) ( 2.00 -0.1248) ( 0.00 0.0047) + + CYCLE 3 + d-Pmat mean: 0.54E-02 + imax= 30: -0.25E-01 + orbitals (Q,E): + --------------- + A :1...36 ( 2.00 -9.9106) ( 2.00 -9.9106) ( 2.00 -9.8962) ( 2.00 -9.8962) + ( 2.00 -9.8946) ( 2.00 -9.8945) ( 2.00 -9.8890) ( 2.00 -9.8890) + ( 2.00 -9.8887) ( 2.00 -9.8887) ( 2.00 -0.7193) ( 2.00 -0.6690) + ( 2.00 -0.6362) ( 2.00 -0.6207) ( 2.00 -0.5916) ( 2.00 -0.5205) + ( 2.00 -0.4919) ( 2.00 -0.4691) ( 2.00 -0.4473) ( 2.00 -0.3965) + ( 2.00 -0.3800) ( 2.00 -0.3564) ( 2.00 -0.3419) ( 2.00 -0.3411) + ( 2.00 -0.3201) ( 2.00 -0.2974) ( 2.00 -0.2974) ( 2.00 -0.2701) + ( 2.00 -0.2642) ( 2.00 -0.2461) ( 2.00 -0.2414) ( 2.00 -0.2170) + ( 2.00 -0.1705) ( 2.00 -0.1588) ( 2.00 -0.1228) ( 0.00 0.0049) + + CYCLE 4 + d-Pmat mean: 0.69E-02 + imax= 35: -0.39E-01 + orbitals (Q,E): + --------------- + A :1...36 ( 2.00 -9.9015) ( 2.00 -9.9014) ( 2.00 -9.9002) ( 2.00 -9.9002) + ( 2.00 -9.8969) ( 2.00 -9.8969) ( 2.00 -9.8963) ( 2.00 -9.8962) + ( 2.00 -9.8807) ( 2.00 -9.8807) ( 2.00 -0.7189) ( 2.00 -0.6696) + ( 2.00 -0.6371) ( 2.00 -0.6216) ( 2.00 -0.5904) ( 2.00 -0.5203) + ( 2.00 -0.4919) ( 2.00 -0.4693) ( 2.00 -0.4473) ( 2.00 -0.3971) + ( 2.00 -0.3805) ( 2.00 -0.3566) ( 2.00 -0.3408) ( 2.00 -0.3407) + ( 2.00 -0.3209) ( 2.00 -0.2976) ( 2.00 -0.2973) ( 2.00 -0.2699) + ( 2.00 -0.2643) ( 2.00 -0.2466) ( 2.00 -0.2414) ( 2.00 -0.2174) + ( 2.00 -0.1714) ( 2.00 -0.1597) ( 2.00 -0.1212) ( 0.00 0.0065) + + CYCLE 5 + d-Pmat mean: 0.29E-02 + imax= 20: 0.11E-01 + orbitals (Q,E): + --------------- + A :1...36 ( 2.00 -9.9078) ( 2.00 -9.9078) ( 2.00 -9.8971) ( 2.00 -9.8971) + ( 2.00 -9.8947) ( 2.00 -9.8947) ( 2.00 -9.8941) ( 2.00 -9.8940) + ( 2.00 -9.8821) ( 2.00 -9.8821) ( 2.00 -0.7195) ( 2.00 -0.6702) + ( 2.00 -0.6371) ( 2.00 -0.6209) ( 2.00 -0.5912) ( 2.00 -0.5206) + ( 2.00 -0.4921) ( 2.00 -0.4694) ( 2.00 -0.4473) ( 2.00 -0.3971) + ( 2.00 -0.3806) ( 2.00 -0.3564) ( 2.00 -0.3414) ( 2.00 -0.3409) + ( 2.00 -0.3203) ( 2.00 -0.2978) ( 2.00 -0.2973) ( 2.00 -0.2705) + ( 2.00 -0.2647) ( 2.00 -0.2468) ( 2.00 -0.2418) ( 2.00 -0.2182) + ( 2.00 -0.1712) ( 2.00 -0.1589) ( 2.00 -0.1222) ( 0.00 0.0055) + + CYCLE 6 + d-Pmat mean: 0.38E-03 + imax= 15: 0.99E-03 + orbitals (Q,E): + --------------- + A :1...36 ( 2.00 -9.9079) ( 2.00 -9.9079) ( 2.00 -9.8964) ( 2.00 -9.8964) + ( 2.00 -9.8955) ( 2.00 -9.8954) ( 2.00 -9.8949) ( 2.00 -9.8949) + ( 2.00 -9.8815) ( 2.00 -9.8815) ( 2.00 -0.7199) ( 2.00 -0.6701) + ( 2.00 -0.6369) ( 2.00 -0.6214) ( 2.00 -0.5912) ( 2.00 -0.5206) + ( 2.00 -0.4924) ( 2.00 -0.4693) ( 2.00 -0.4475) ( 2.00 -0.3971) + ( 2.00 -0.3805) ( 2.00 -0.3566) ( 2.00 -0.3414) ( 2.00 -0.3407) + ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) + ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) + ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) + + CYCLE 7 + d-Pmat mean: 0.32E-04 + imax= 35: 0.14E-03 + orbitals (Q,E): + --------------- + A :1...36 ( 2.00 -9.9079) ( 2.00 -9.9079) ( 2.00 -9.8964) ( 2.00 -9.8964) + ( 2.00 -9.8955) ( 2.00 -9.8954) ( 2.00 -9.8949) ( 2.00 -9.8948) + ( 2.00 -9.8816) ( 2.00 -9.8816) ( 2.00 -0.7199) ( 2.00 -0.6701) + ( 2.00 -0.6369) ( 2.00 -0.6213) ( 2.00 -0.5912) ( 2.00 -0.5206) + ( 2.00 -0.4923) ( 2.00 -0.4693) ( 2.00 -0.4475) ( 2.00 -0.3971) + ( 2.00 -0.3805) ( 2.00 -0.3566) ( 2.00 -0.3414) ( 2.00 -0.3407) + ( 2.00 -0.3207) ( 2.00 -0.2979) ( 2.00 -0.2972) ( 2.00 -0.2708) + ( 2.00 -0.2646) ( 2.00 -0.2469) ( 2.00 -0.2420) ( 2.00 -0.2181) + ( 2.00 -0.1710) ( 2.00 -0.1594) ( 2.00 -0.1222) ( 0.00 0.0055) diff --git a/ADF/ADF2013.01/stopiter_dvb_un_sp.adfout b/ADF/ADF2013.01/stopiter_dvb_un_sp.adfout new file mode 100644 index 0000000..d81ef50 --- /dev/null +++ b/ADF/ADF2013.01/stopiter_dvb_un_sp.adfout @@ -0,0 +1,1963 @@ +(INPUT FILE) +Create H file=/usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/H +XC + GGA Blyp +End +End Input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb20-2014 15:33:40 Nodes: 1 Procs: 1 + + Hydrogen (SZ) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/H + Hydrogen (SZ) + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 1 + P 0 + D 0 + F 0 + ------------------------------------------------- + + Total: 1 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (H) + ============== + + Valence Basis Sets: 1 + ----------------------- + 1 S 1.240000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 11 + ----------------------------------------------------------------------- + 1 S 3.160000 + 1 S 2.090000 + 1 S 1.380000 + 2 S 1.500000 + 2 P 4.000000 + 2 P 2.650000 + 2 P 1.750000 + 3 D 4.000000 + 3 D 2.500000 + 4 F 3.000000 + 5 G 4.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 1 + + Total number of charge fitting functions (nprimf) 50 + Total number of Cartesian basis functions (naos) 1 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 1 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 10.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-11 + ------------------ Fit functions: 0.1000000000E-11 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-13 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 1 1 + + + + ==================================================== + Numerical Integration : Voronoi Polyhedra (Te Velde) + ==================================================== + + General Accuracy Parameter : 10.00 + + Symmetry used in the points section: ATOM + + + Summary of the Symmetry Unique Points: + -------------------------------------- + Nr. of used Symmetry Operators 1 + + Points in the Atomic Spheres 34 + Points in the Atomic Polyhedra 0 + Points in the Outer Region 0 + ---------------------------------------------------- + Total 34 + + Sum of Weights 33854.777883 + + Total nr. of points: 34 + Nr. of blocks: 1 + Block length: 34 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + S :1...1 ( 1.00 -0.1216) + + CYCLE 2 + d-Pmat mean: 0.00E+00 + imax= 1: 0.00E+00 + orbitals (Q,E): + --------------- + S :1...1 ( 1.00 -0.1216) + + SCF CONVERGED + + CYCLE 3 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Setting up for NEW gradients in focky + *** Using FIT density in focky + + Orbital Energies, per Irrep and Spin: + ====================================== + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 1.000 -0.12163331707833E+00 -3.310 0.00E+00 + + + Partially Occupied: + 1 S -0.12163331707833E+00 + + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 H 1.0000 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + Atom-Atom Population Matrix (off-diagonal elements not doubled) + =============================================================== + + 1 : 1.0000 + + + + ============= + Dipole Moment *** (Debye) *** + ============= + + Vector : 0.00000000 0.00000000 0.00000000 + Magnitude: 0.00000000 + + This molecular dipole moment is calculated with analytic integration + + + + ========================================= + Quadrupole Moment (Buckingham convention) *** (a.u.) *** + ========================================= + + quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + + This molecular quadrupole moment is calculated with analytic integration + + + + =============================================================================== + Electrostatic potential at the Nuclei due to valence electrons and other nuclei + =============================================================================== + + Atom Potential + ---- --------- + 1) H 1.23926638 + + + ======================== + No memory problems found + ======================== + + Maximum number of active allocate calls: 264 + + ******************************************************************************* + + A D F E X I T + NORMAL TERMINATION + + + + ================= + Timing Statistics + ================= + + Total Used : CPU= 0.09 System= 0.05 Elapsed= 0.23 + + Calls Section ( Mean, Percentage ) + --------------------------------------------------------------------------------------------------- + 3 >< ................ 0.00 1.05 0.00 0.00 0.00 2.44 + 1 INIT ................ 0.01 8.42 0.00 1.82 0.03 12.56 + 1 GEOMET ................ 0.01 9.47 0.02 36.36 0.05 20.42 + 1 INPUTA ................ 0.00 2.11 0.00 0.00 0.00 0.71 + 1 MAINSY ................ 0.00 2.10 0.00 7.27 0.01 5.79 + 1 SYMFIT ................ 0.00 0.00 0.00 1.82 0.00 0.20 + 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.47 + 1 SYMORB ................ 0.00 0.00 0.00 0.00 0.00 0.41 + 1 FITINT ................ 0.00 3.16 0.00 9.09 0.02 7.00 + 1 CLSMAT ................ 0.00 0.00 0.00 0.00 0.00 0.51 + 1 ORTHON ................ 0.00 1.05 0.00 0.00 0.00 0.59 + 1 GENPT ................ 0.01 6.32 0.00 1.82 0.01 3.40 + 1 PTBAS ................ 0.00 1.05 0.00 1.82 0.00 1.20 + 3 FOCKY ................ 0.01 36.84 0.00 25.45 0.02 23.36 + 3 FOCKTR ................ 0.00 1.05 0.00 0.00 0.00 0.49 + 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.04 + 3 SDIIS ................ 0.00 1.05 0.00 0.00 0.00 1.64 + 3 EMERGE ................ 0.00 2.11 0.00 5.46 0.00 3.14 + 1 COREPS ................ 0.00 2.10 0.00 3.64 0.00 1.97 + 1 POPAN ................ 0.00 0.00 0.00 1.82 0.00 1.48 + 1 DEBYE ................ 0.00 1.05 0.00 1.82 0.00 0.51 + 1 QMPOT ................ 0.00 1.05 0.00 0.00 0.00 0.81 + 1 EXIT PROCEDURE ......... 0.02 20.00 0.00 1.82 0.03 10.86 + + + Currently Open Files (EXIT00) + ==================== + + Unit Access Format Status Type Ident (file) + ------------------------------------------------------- + 3 SEQ FORM TRANSP NORMAL LOGFILE + ( logfile ) + + + Buffered I/O statistics + ======================= + Memory available: 67108864 + Number of records fitting in memory: 16131 + Input : 3.0% of 1091 *4k bytes + Output: 13.8% of 932 *4k bytes + Records from serial files evicted: 0 + others evicted: 0 + Hash table lookups: 5461 with 0 conflicts ( 0.00%) + + *************************************************************************************************** + (LOGFILE) + <15:33:40> ADF 2013.01 RunTime: Feb20-2014 15:33:40 Nodes: 1 Procs: 1 + <15:33:40> Hydrogen (SZ) + <15:33:40> RunType : CREATE + <15:33:40> Net Charge: 0 (Nuclei minus Electrons) + <15:33:40> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.H 0.000000 0.000000 0.000000 + <15:33:40> >>>> CORORT + <15:33:40> >>>> FITINT + <15:33:40> >>>> CLSMAT + <15:33:40> >>>> ORTHON + <15:33:40> >>>> GENPT + <15:33:40> Acc.Num.Int.= 10.000 + <15:33:40> Block Length= 34 + <15:33:40> >>>> PTBAS + <15:33:40> >>>> CYCLE + <15:33:40> 1 + <15:33:40> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <15:33:40> SCF converged + <15:33:40> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <15:33:40> Solutions with partially occupied orbitals may not be + <15:33:40> lowest in energy. You might consider lowering the + <15:33:40> symmetry in the input and explicitly specifying integer + <15:33:40> occupations. In that case always check that you obtain + <15:33:40> an aufbau solution. + <15:33:40> >>>> POPAN + <15:33:40> >>>> DEBYE + <15:33:41> NORMAL TERMINATION + <15:33:41> END +(INPUT FILE) +Create C file=/usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/C +XC + GGA Blyp +End +End Input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb20-2014 15:33:41 Nodes: 1 Procs: 1 + + Carbon (SZ) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/C + Carbon (SZ) + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 2*2 + P 2 + D 0 + F 0 + ------------------------------------------------- + + Total: 6 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 3 + ----------------------- + 1 S 5.670000 + 2 S 1.720000 + 2 P 1.720000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 22 + ----------------------------------------------------------------------- + 1 S 11.340000 + 2 S 13.540000 + 2 S 9.660000 + 2 S 6.890000 + 2 S 4.920000 + 3 S 5.130000 + 3 S 3.860000 + 3 S 2.900000 + 3 S 2.180000 + 3 S 1.640000 + 2 P 7.390000 + 2 P 4.710000 + 3 P 4.410000 + 3 P 3.020000 + 3 P 2.060000 + 3 D 3.440000 + 3 D 2.690000 + 3 D 2.100000 + 3 D 1.640000 + 4 F 5.400000 + 4 F 3.550000 + 5 G 4.500000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 + 0 0 0 1 1.720 2 + 1 0 0 0 1.720 3 + 0 1 0 0 1.720 4 + 0 0 1 0 1.720 5 + + Total number of charge fitting functions (nprimf) 84 + Total number of Cartesian basis functions (naos) 5 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 + 0 0 0 1 1.720 2 + 1 0 0 0 1.720 3 + 0 1 0 0 1.720 4 + 0 0 1 0 1.720 5 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 10.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-11 + ------------------ Fit functions: 0.1000000000E-11 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-13 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 15 15 + + + + ==================================================== + Numerical Integration : Voronoi Polyhedra (Te Velde) + ==================================================== + + General Accuracy Parameter : 10.00 + + Symmetry used in the points section: ATOM + + + Summary of the Symmetry Unique Points: + -------------------------------------- + Nr. of used Symmetry Operators 1 + + Points in the Atomic Spheres 48 + Points in the Atomic Polyhedra 0 + Points in the Outer Region 0 + ---------------------------------------------------- + Total 48 + + Sum of Weights 58501.056183 + + Total nr. of points: 48 + Nr. of blocks: 1 + Block length: 48 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) + P :1...1 ( 2.00 -3.0741) + + CYCLE 2 + d-Pmat mean: 0.00E+00 + imax= 5: 0.00E+00 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) + P :1...1 ( 2.00 -0.0244) + + SCF CONVERGED + + CYCLE 3 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Setting up for NEW gradients in focky + *** Using FIT density in focky + + Orbital Energies, per Irrep and Spin: + ====================================== + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 2.000 -0.97601381783327E+01 -265.587 0.00E+00 + 2 2.000 -0.36369143932963E+00 -9.897 0.00E+00 + P + 1 2.000 -0.24432272455359E-01 -0.665 0.00E+00 + + + Partially Occupied: + 1 P -0.24432272455359E-01 + + HOMO : 2 S -0.36369143932963E+00 + + + + Orbital Energies, all Irreps + ======================================== + + Irrep no. (spin) Occup E (au) E (eV) + --------------------------------------------------------------------------- + S 1 2.00 -0.97601381783327E+01 -265.5869 + S 2 2.00 -0.36369143932963E+00 -9.8965 + P 1 2.00 -0.24432272455359E-01 -0.6648 + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + Atom-Atom Population Matrix (off-diagonal elements not doubled) + =============================================================== + + 1 : 6.0000 + + + + ============= + Dipole Moment *** (Debye) *** + ============= + + Vector : 0.00000000 0.00000000 0.00000000 + Magnitude: 0.00000000 + + This molecular dipole moment is calculated with analytic integration + + + + ========================================= + Quadrupole Moment (Buckingham convention) *** (a.u.) *** + ========================================= + + quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + + This molecular quadrupole moment is calculated with analytic integration + + + + =============================================================================== + Electrostatic potential at the Nuclei due to valence electrons and other nuclei + =============================================================================== + + Atom Potential + ---- --------- + 1) C 14.98166635 + + + ======================== + No memory problems found + ======================== + + Maximum number of active allocate calls: 300 + + ******************************************************************************* + + A D F E X I T + NORMAL TERMINATION + + + + ================= + Timing Statistics + ================= + + Total Used : CPU= 0.11 System= 0.05 Elapsed= 0.23 + + Calls Section ( Mean, Percentage ) + --------------------------------------------------------------------------------------------------- + 3 >< ................ 0.00 0.87 0.00 0.00 0.00 1.28 + 1 INIT ................ 0.01 6.09 0.00 3.92 0.02 8.39 + 1 GEOMET ................ 0.01 5.22 0.03 50.98 0.05 21.02 + 1 INPUTA ................ 0.00 1.74 0.00 0.00 0.00 0.71 + 1 MAINSY ................ 0.00 0.87 0.00 3.92 0.01 4.15 + 1 SYMFIT ................ 0.00 0.87 0.00 0.00 0.00 0.20 + 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.48 + 1 SYMORB ................ 0.00 0.00 0.00 0.00 0.00 0.65 + 1 FITINT ................ 0.00 4.35 0.00 5.88 0.01 6.25 + 1 CLSMAT ................ 0.00 0.00 0.00 0.00 0.00 0.55 + 1 ORTHON ................ 0.00 0.87 0.00 0.00 0.00 1.65 + 1 GENPT ................ 0.00 2.61 0.00 5.88 0.01 3.92 + 1 PTBAS ................ 0.00 1.74 0.00 0.00 0.00 1.24 + 3 FOCKY ................ 0.02 46.96 0.00 19.61 0.02 28.23 + 3 FOCKTR ................ 0.00 0.87 0.00 0.00 0.00 0.52 + 3 FOCKNM ................ 0.00 0.87 0.00 0.00 0.00 0.04 + 3 SDIIS ................ 0.00 0.00 0.00 0.00 0.00 1.58 + 3 EMERGE ................ 0.00 3.48 0.00 1.96 0.00 3.68 + 1 COREPS ................ 0.00 0.00 0.00 5.88 0.00 1.80 + 1 POPAN ................ 0.00 1.74 0.00 0.00 0.00 1.24 + 1 DEBYE ................ 0.00 0.87 0.00 0.00 0.00 0.71 + 1 QMPOT ................ 0.00 1.74 0.00 0.00 0.00 0.93 + 1 EXIT PROCEDURE ......... 0.02 18.26 0.00 1.96 0.02 10.77 + + + Currently Open Files (EXIT00) + ==================== + + Unit Access Format Status Type Ident (file) + ------------------------------------------------------- + 3 SEQ FORM TRANSP NORMAL LOGFILE + ( logfile ) + + + Buffered I/O statistics + ======================= + Memory available: 67108864 + Number of records fitting in memory: 16131 + Input : 2.5% of 1323 *4k bytes + Output: 13.4% of 1049 *4k bytes + Records from serial files evicted: 0 + others evicted: 0 + Hash table lookups: 6458 with 0 conflicts ( 0.00%) + + *************************************************************************************************** + (LOGFILE) + <15:33:40> ADF 2013.01 RunTime: Feb20-2014 15:33:40 Nodes: 1 Procs: 1 + <15:33:40> Hydrogen (SZ) + <15:33:40> RunType : CREATE + <15:33:40> Net Charge: 0 (Nuclei minus Electrons) + <15:33:40> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.H 0.000000 0.000000 0.000000 + <15:33:40> >>>> CORORT + <15:33:40> >>>> FITINT + <15:33:40> >>>> CLSMAT + <15:33:40> >>>> ORTHON + <15:33:40> >>>> GENPT + <15:33:40> Acc.Num.Int.= 10.000 + <15:33:40> Block Length= 34 + <15:33:40> >>>> PTBAS + <15:33:40> >>>> CYCLE + <15:33:40> 1 + <15:33:40> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <15:33:40> SCF converged + <15:33:40> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <15:33:40> Solutions with partially occupied orbitals may not be + <15:33:40> lowest in energy. You might consider lowering the + <15:33:40> symmetry in the input and explicitly specifying integer + <15:33:40> occupations. In that case always check that you obtain + <15:33:40> an aufbau solution. + <15:33:40> >>>> POPAN + <15:33:40> >>>> DEBYE + <15:33:41> NORMAL TERMINATION + <15:33:41> END + <15:33:41> ADF 2013.01 RunTime: Feb20-2014 15:33:41 Nodes: 1 Procs: 1 + <15:33:41> Carbon (SZ) + <15:33:41> RunType : CREATE + <15:33:41> Net Charge: 0 (Nuclei minus Electrons) + <15:33:41> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.C 0.000000 0.000000 0.000000 + <15:33:41> >>>> CORORT + <15:33:41> >>>> FITINT + <15:33:41> >>>> CLSMAT + <15:33:41> >>>> ORTHON + <15:33:41> >>>> GENPT + <15:33:41> Acc.Num.Int.= 10.000 + <15:33:41> Block Length= 48 + <15:33:41> >>>> PTBAS + <15:33:41> >>>> CYCLE + <15:33:41> 1 + <15:33:41> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <15:33:41> SCF converged + <15:33:41> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <15:33:41> Solutions with partially occupied orbitals may not be + <15:33:41> lowest in energy. You might consider lowering the + <15:33:41> symmetry in the input and explicitly specifying integer + <15:33:41> occupations. In that case always check that you obtain + <15:33:41> an aufbau solution. + <15:33:41> >>>> POPAN + <15:33:41> >>>> DEBYE + <15:33:41> NORMAL TERMINATION + <15:33:41> END +(INPUT FILE) +title 1,4-divinyl-benzene, SZ, BLYP + +charge 1 1 +unrestricted + +atoms + C -1.275568 0.692949 0.000000 + C -1.211011 -0.742036 0.000000 + C 0.032360 -1.415271 0.000000 + C 1.275568 -0.692949 0.000000 + C 1.211011 0.742036 0.000000 + H -2.143529 -1.330976 0.000000 + H 0.053320 -2.519080 0.000000 + H 2.143529 1.330976 0.000000 + C 2.571440 -1.457016 0.000000 + C 3.824633 -0.930233 0.000000 + H 4.012223 0.154429 0.000000 + H 2.455501 -2.556634 0.000000 + H 4.714807 -1.577980 0.000000 + C -2.571440 1.457016 0.000000 + H -2.455501 2.556634 0.000000 + C -3.824633 0.930233 0.000000 + H -4.012223 -0.154429 0.000000 + H -4.714807 1.577980 0.000000 + C -0.032360 1.415271 0.000000 + H -0.053320 2.519080 0.000000 +end + +XC + GGA Blyp +end + +EPRINT + SFO eig ovl +END + +Fragments +H t21.H +C t21.C +End +end input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb20-2014 15:33:41 Nodes: 1 Procs: 1 + + 1,4-divinyl-benzene, SZ, BLYP + + + + =========================== + A T T A C H E D F I L E S + =========================== + + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: UNrestricted == Not Default == + Fragments: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + Fragment File(s) + ---------------- + C: + file : t21.C + jobid: ADF 2013.01 RunTime: Feb20-2014 15:33:41 Nodes: 1 Procs: 1 + title: Carbon (SZ) + H: + file : t21.H + jobid: ADF 2013.01 RunTime: Feb20-2014 15:33:40 Nodes: 1 Procs: 1 + title: Hydrogen (SZ) + + + + ************************************ + * R U N T Y P E : SINGLE POINT * + ************************************ + + + + + =============== + G E O M E T R Y *** Planar Molecule *** + =============== + + + ATOMS + ===== X Y Z CHARGE + (Angstrom) Nucl +Core At.Mass + -------------------------- ---------------- ------- + 1 C -1.2756 0.6929 0.0000 6.00 6.00 12.0000 + 2 C -1.2110 -0.7420 0.0000 6.00 6.00 12.0000 + 3 C 0.0324 -1.4153 0.0000 6.00 6.00 12.0000 + 4 C 1.2756 -0.6929 0.0000 6.00 6.00 12.0000 + 5 C 1.2110 0.7420 0.0000 6.00 6.00 12.0000 + 6 H -2.1435 -1.3310 0.0000 1.00 1.00 1.0078 + 7 H 0.0533 -2.5191 0.0000 1.00 1.00 1.0078 + 8 H 2.1435 1.3310 0.0000 1.00 1.00 1.0078 + 9 C 2.5714 -1.4570 0.0000 6.00 6.00 12.0000 + 10 C 3.8246 -0.9302 0.0000 6.00 6.00 12.0000 + 11 H 4.0122 0.1544 0.0000 1.00 1.00 1.0078 + 12 H 2.4555 -2.5566 0.0000 1.00 1.00 1.0078 + 13 H 4.7148 -1.5780 0.0000 1.00 1.00 1.0078 + 14 C -2.5714 1.4570 0.0000 6.00 6.00 12.0000 + 15 H -2.4555 2.5566 0.0000 1.00 1.00 1.0078 + 16 C -3.8246 0.9302 0.0000 6.00 6.00 12.0000 + 17 H -4.0122 -0.1544 0.0000 1.00 1.00 1.0078 + 18 H -4.7148 1.5780 0.0000 1.00 1.00 1.0078 + 19 C -0.0324 1.4153 0.0000 6.00 6.00 12.0000 + 20 H -0.0533 2.5191 0.0000 1.00 1.00 1.0078 + + + FRAGMENTS + ========= Atoms in this Fragment Cart. coord.s (Angstrom) + ------------------------------------------------------- + 1 C 1 C -1.2756 0.6929 0.0000 + 2 C 2 C -1.2110 -0.7420 0.0000 + 3 C 3 C 0.0324 -1.4153 0.0000 + 4 C 4 C 1.2756 -0.6929 0.0000 + 5 C 5 C 1.2110 0.7420 0.0000 + 6 C 9 C 2.5714 -1.4570 0.0000 + 7 C 10 C 3.8246 -0.9302 0.0000 + 8 C 14 C -2.5714 1.4570 0.0000 + 9 C 16 C -3.8246 0.9302 0.0000 + 10 C 19 C -0.0324 1.4153 0.0000 + 11 H 6 H -2.1435 -1.3310 0.0000 + 12 H 7 H 0.0533 -2.5191 0.0000 + 13 H 8 H 2.1435 1.3310 0.0000 + 14 H 11 H 4.0122 0.1544 0.0000 + 15 H 12 H 2.4555 -2.5566 0.0000 + 16 H 13 H 4.7148 -1.5780 0.0000 + 17 H 15 H -2.4555 2.5566 0.0000 + 18 H 17 H -4.0122 -0.1544 0.0000 + 19 H 18 H -4.7148 1.5780 0.0000 + 20 H 20 H -0.0533 2.5191 0.0000 + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: C(2H) + + Irreducible Representations, including subspecies + ------------------------------------------------- + A.g + B.g + A.u + B.u + + + Configuration of Valence Electrons + ================================== + ( determined in the SCF procedure ) + + Total: 35 (Spin-A) + 34 (Spin-B) + + Net Charge: 1 (Nuclei minus Electrons) + Spin polar: 1 (Spin_A minus Spin_B electrons) + + Aufbau principle for MO occupations will be applied through SCF cycle no. 30 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. +1 + *************************************************************************************************** + + + + **************************************** + * B U I L D : (Fragments, Functions) * + **************************************** + + + + + ======= + S F O s *** (Symmetrized Fragment Orbitals) *** + ======= + + SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the + irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by + an irrep of the molecule and by a few (or only one) generating FOs. + The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in + this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. + + The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) + Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. + + The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis + functions that participate in the description of the SFOs depend on the irrep. The indices of the + involved functions are printed below for each irrep. + (The complete list of primitive basis functions is printed in another section) + + Total nr. of (C)SFOs (summation over all irreps) : 60 + + NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. + + + + === A.g === + Nr. of SFOs : 25 + Cartesian basis functions that participate in this irrep (total number = 50) : + 1 16 2 17 3 4 18 19 6 21 + 7 22 8 9 23 24 11 46 12 47 + 13 14 48 49 26 36 27 37 28 29 + 38 39 31 41 32 42 33 34 43 44 + 51 53 52 60 54 58 55 57 56 59 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 2.000 -9.760 au C 0.71 1 S 1 + ( -265.587 eV) 0.71 1 S 4 + 2 2 2.000 -0.364 au C 0.71 2 S 1 + ( -9.897 eV) 0.71 2 S 4 + 3 3 0.667 -0.024 au C 0.71 1 P:x 1 + ( -0.665 eV) -0.71 1 P:x 4 + 4 4 0.667 -0.024 au C 0.71 1 P:y 1 + ( -0.665 eV) -0.71 1 P:y 4 + 5 5 2.000 -9.760 au C 0.71 1 S 2 + ( -265.587 eV) 0.71 1 S 5 + 6 6 2.000 -0.364 au C 0.71 2 S 2 + ( -9.897 eV) 0.71 2 S 5 + 7 7 0.667 -0.024 au C 0.71 1 P:x 2 + ( -0.665 eV) -0.71 1 P:x 5 + 8 8 0.667 -0.024 au C 0.71 1 P:y 2 + ( -0.665 eV) -0.71 1 P:y 5 + 9 9 2.000 -9.760 au C 0.71 1 S 3 + ( -265.587 eV) 0.71 1 S 10 + 10 10 2.000 -0.364 au C 0.71 2 S 3 + ( -9.897 eV) 0.71 2 S 10 + 11 11 0.667 -0.024 au C 0.71 1 P:x 3 + ( -0.665 eV) -0.71 1 P:x 10 + 12 12 0.667 -0.024 au C 0.71 1 P:y 3 + ( -0.665 eV) -0.71 1 P:y 10 + 13 13 2.000 -9.760 au C 0.71 1 S 6 + ( -265.587 eV) 0.71 1 S 8 + 14 14 2.000 -0.364 au C 0.71 2 S 6 + ( -9.897 eV) 0.71 2 S 8 + 15 15 0.667 -0.024 au C 0.71 1 P:x 6 + ( -0.665 eV) -0.71 1 P:x 8 + 16 16 0.667 -0.024 au C 0.71 1 P:y 6 + ( -0.665 eV) -0.71 1 P:y 8 + 17 17 2.000 -9.760 au C 0.71 1 S 7 + ( -265.587 eV) 0.71 1 S 9 + 18 18 2.000 -0.364 au C 0.71 2 S 7 + ( -9.897 eV) 0.71 2 S 9 + 19 19 0.667 -0.024 au C 0.71 1 P:x 7 + ( -0.665 eV) -0.71 1 P:x 9 + 20 20 0.667 -0.024 au C 0.71 1 P:y 7 + ( -0.665 eV) -0.71 1 P:y 9 + 21 21 1.000 -0.122 au H 0.71 1 S 11 + ( -3.310 eV) 0.71 1 S 13 + 22 22 1.000 -0.122 au H 0.71 1 S 12 + ( -3.310 eV) 0.71 1 S 20 + 23 23 1.000 -0.122 au H 0.71 1 S 14 + ( -3.310 eV) 0.71 1 S 18 + 24 24 1.000 -0.122 au H 0.71 1 S 15 + ( -3.310 eV) 0.71 1 S 17 + 25 25 1.000 -0.122 au H 0.71 1 S 16 + ( -3.310 eV) 0.71 1 S 19 + + + + === B.g === + Nr. of SFOs : 5 + Cartesian basis functions that participate in this irrep (total number = 10) : + 5 20 10 25 15 50 30 40 35 45 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 0.667 -0.024 au C 0.71 1 P:z 1 + ( -0.665 eV) -0.71 1 P:z 4 + 2 2 0.667 -0.024 au C 0.71 1 P:z 2 + ( -0.665 eV) -0.71 1 P:z 5 + 3 3 0.667 -0.024 au C 0.71 1 P:z 3 + ( -0.665 eV) -0.71 1 P:z 10 + 4 4 0.667 -0.024 au C 0.71 1 P:z 6 + ( -0.665 eV) -0.71 1 P:z 8 + 5 5 0.667 -0.024 au C 0.71 1 P:z 7 + ( -0.665 eV) -0.71 1 P:z 9 + + + + === A.u === + Nr. of SFOs : 5 + Cartesian basis functions that participate in this irrep (total number = 10) : + 5 20 10 25 15 50 30 40 35 45 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 0.667 -0.024 au C 0.71 1 P:z 1 + ( -0.665 eV) 0.71 1 P:z 4 + 2 2 0.667 -0.024 au C 0.71 1 P:z 2 + ( -0.665 eV) 0.71 1 P:z 5 + 3 3 0.667 -0.024 au C 0.71 1 P:z 3 + ( -0.665 eV) 0.71 1 P:z 10 + 4 4 0.667 -0.024 au C 0.71 1 P:z 6 + ( -0.665 eV) 0.71 1 P:z 8 + 5 5 0.667 -0.024 au C 0.71 1 P:z 7 + ( -0.665 eV) 0.71 1 P:z 9 + + + + === B.u === + Nr. of SFOs : 25 + Cartesian basis functions that participate in this irrep (total number = 50) : + 1 16 2 17 3 4 18 19 6 21 + 7 22 8 9 23 24 11 46 12 47 + 13 14 48 49 26 36 27 37 28 29 + 38 39 31 41 32 42 33 34 43 44 + 51 53 52 60 54 58 55 57 56 59 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 2.000 -9.760 au C 0.71 1 S 1 + ( -265.587 eV) -0.71 1 S 4 + 2 2 2.000 -0.364 au C 0.71 2 S 1 + ( -9.897 eV) -0.71 2 S 4 + 3 3 0.667 -0.024 au C 0.71 1 P:x 1 + ( -0.665 eV) 0.71 1 P:x 4 + 4 4 0.667 -0.024 au C 0.71 1 P:y 1 + ( -0.665 eV) 0.71 1 P:y 4 + 5 5 2.000 -9.760 au C 0.71 1 S 2 + ( -265.587 eV) -0.71 1 S 5 + 6 6 2.000 -0.364 au C 0.71 2 S 2 + ( -9.897 eV) -0.71 2 S 5 + 7 7 0.667 -0.024 au C 0.71 1 P:x 2 + ( -0.665 eV) 0.71 1 P:x 5 + 8 8 0.667 -0.024 au C 0.71 1 P:y 2 + ( -0.665 eV) 0.71 1 P:y 5 + 9 9 2.000 -9.760 au C 0.71 1 S 3 + ( -265.587 eV) -0.71 1 S 10 + 10 10 2.000 -0.364 au C 0.71 2 S 3 + ( -9.897 eV) -0.71 2 S 10 + 11 11 0.667 -0.024 au C 0.71 1 P:x 3 + ( -0.665 eV) 0.71 1 P:x 10 + 12 12 0.667 -0.024 au C 0.71 1 P:y 3 + ( -0.665 eV) 0.71 1 P:y 10 + 13 13 2.000 -9.760 au C 0.71 1 S 6 + ( -265.587 eV) -0.71 1 S 8 + 14 14 2.000 -0.364 au C 0.71 2 S 6 + ( -9.897 eV) -0.71 2 S 8 + 15 15 0.667 -0.024 au C 0.71 1 P:x 6 + ( -0.665 eV) 0.71 1 P:x 8 + 16 16 0.667 -0.024 au C 0.71 1 P:y 6 + ( -0.665 eV) 0.71 1 P:y 8 + 17 17 2.000 -9.760 au C 0.71 1 S 7 + ( -265.587 eV) -0.71 1 S 9 + 18 18 2.000 -0.364 au C 0.71 2 S 7 + ( -9.897 eV) -0.71 2 S 9 + 19 19 0.667 -0.024 au C 0.71 1 P:x 7 + ( -0.665 eV) 0.71 1 P:x 9 + 20 20 0.667 -0.024 au C 0.71 1 P:y 7 + ( -0.665 eV) 0.71 1 P:y 9 + 21 21 1.000 -0.122 au H 0.71 1 S 11 + ( -3.310 eV) -0.71 1 S 13 + 22 22 1.000 -0.122 au H 0.71 1 S 12 + ( -3.310 eV) -0.71 1 S 20 + 23 23 1.000 -0.122 au H 0.71 1 S 14 + ( -3.310 eV) -0.71 1 S 18 + 24 24 1.000 -0.122 au H 0.71 1 S 15 + ( -3.310 eV) -0.71 1 S 17 + 25 25 1.000 -0.122 au H 0.71 1 S 16 + ( -3.310 eV) -0.71 1 S 19 + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 3 + ----------------------- + 1 S 5.670000 + 2 S 1.720000 + 2 P 1.720000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 22 + ----------------------------------------------------------------------- + 1 S 11.340000 + 2 S 13.540000 + 2 S 9.660000 + 2 S 6.890000 + 2 S 4.920000 + 3 S 5.130000 + 3 S 3.860000 + 3 S 2.900000 + 3 S 2.180000 + 3 S 1.640000 + 2 P 7.390000 + 2 P 4.710000 + 3 P 4.410000 + 3 P 3.020000 + 3 P 2.060000 + 3 D 3.440000 + 3 D 2.690000 + 3 D 2.100000 + 3 D 1.640000 + 4 F 5.400000 + 4 F 3.550000 + 5 G 4.500000 + + Atom Type 2 (H) + ============== + + Valence Basis Sets: 1 + ----------------------- + 1 S 1.240000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 11 + ----------------------------------------------------------------------- + 1 S 3.160000 + 1 S 2.090000 + 1 S 1.380000 + 2 S 1.500000 + 2 P 4.000000 + 2 P 2.650000 + 2 P 1.750000 + 3 D 4.000000 + 3 D 2.500000 + 4 F 3.000000 + 5 G 4.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 2 3 4 5 6 7 8 9 10 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 + 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 + 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 + 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 + 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 + + H 11 12 13 14 15 16 17 18 19 20 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 + + Total number of charge fitting functions (nprimf) 1340 + Total number of Cartesian basis functions (naos) 60 + Total number of Cartesian core functions (ncos) 0 + +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000010000 + secondary criterion: 0.0010000000 + + Mix parameter (when DIIS does not apply): 0.2000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 4.0000000000 + ------- Initial precision: 4.0000000000 + Min. precision (optimization): 4.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-05 + ------------------ Fit functions: 0.1000000000E-05 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-07 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 980 1830 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: NORMAL + + Lebedev angular grid order range: from 11 to 23 + Nr. of radial points range: from 46 to 49 + + Total nr. of points: 32548 + Nr. of blocks: 255 + Block length: 128 + Nr. of dummy points: 92 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A.g :6...25 ( 1.00 -0.7172) ( 1.00 -0.6429) ( 1.00 -0.5181) ( 1.00 -0.4892) + ( 1.00 -0.4461) ( 1.00 -0.3979) ( 1.00 -0.3450) ( 1.00 -0.2985) + ( 1.00 -0.2423) ( 1.00 -0.2369) ( 0.00 0.2791) ( 0.00 0.3228) + ( 0.00 0.3460) ( 0.00 0.3712) ( 0.00 0.4058) ( 0.00 0.4537) + ( 0.00 0.5008) ( 0.00 0.5559) ( 0.00 0.5929) ( 0.00 0.6842) + B.g :1...5 ( 1.00 -0.2201) ( 1.00 -0.1605) ( 1.00 -0.1245) ( 0.00 0.0638) + ( 0.00 0.2143) + A.u :1...5 ( 1.00 -0.2710) ( 1.00 -0.1780) ( 0.00 0.0052) ( 0.00 0.0537) + ( 0.00 0.1341) + B.u :6...25 ( 1.00 -0.6707) ( 1.00 -0.6198) ( 1.00 -0.5920) ( 1.00 -0.4683) + ( 1.00 -0.3815) ( 1.00 -0.3542) ( 1.00 -0.3408) ( 1.00 -0.3181) + ( 1.00 -0.2975) ( 1.00 -0.2624) ( 0.00 0.2869) ( 0.00 0.3223) + ( 0.00 0.3486) ( 0.00 0.3656) ( 0.00 0.3835) ( 0.00 0.4690) + ( 0.00 0.5173) ( 0.00 0.5426) ( 0.00 0.6212) ( 0.00 0.7011) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A.g :6...25 ( 1.00 -0.7172) ( 1.00 -0.6429) ( 1.00 -0.5181) ( 1.00 -0.4892) + ( 1.00 -0.4461) ( 1.00 -0.3979) ( 1.00 -0.3450) ( 1.00 -0.2985) + ( 1.00 -0.2423) ( 1.00 -0.2369) ( 0.00 0.2791) ( 0.00 0.3228) + ( 0.00 0.3460) ( 0.00 0.3712) ( 0.00 0.4058) ( 0.00 0.4537) + ( 0.00 0.5008) ( 0.00 0.5559) ( 0.00 0.5929) ( 0.00 0.6842) + B.g :1...5 ( 1.00 -0.2201) ( 1.00 -0.1605) ( 0.00 -0.1245) ( 0.00 0.0638) + ( 0.00 0.2143) + A.u :1...5 ( 1.00 -0.2710) ( 1.00 -0.1780) ( 0.00 0.0052) ( 0.00 0.0537) + ( 0.00 0.1341) + B.u :6...25 ( 1.00 -0.6707) ( 1.00 -0.6198) ( 1.00 -0.5920) ( 1.00 -0.4683) + ( 1.00 -0.3815) ( 1.00 -0.3542) ( 1.00 -0.3408) ( 1.00 -0.3181) + ( 1.00 -0.2975) ( 1.00 -0.2624) ( 0.00 0.2869) ( 0.00 0.3223) + ( 0.00 0.3486) ( 0.00 0.3656) ( 0.00 0.3835) ( 0.00 0.4690) + ( 0.00 0.5173) ( 0.00 0.5426) ( 0.00 0.6212) ( 0.00 0.7011) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 2 + d-Pmat mean: 0.62E-02 + imax= 20: 0.20E-01 + d-Pmat mean: 0.60E-02 + imax= 20: 0.29E-01 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A.g :6...16 ( 1.00 -0.7689) ( 1.00 -0.6853) ( 1.00 -0.5632) ( 1.00 -0.5360) + ( 1.00 -0.4891) ( 1.00 -0.4398) ( 1.00 -0.3835) ( 1.00 -0.3375) + ( 1.00 -0.2898) ( 1.00 -0.2832) ( 0.00 0.2356) + B.g :1...4 ( 1.00 -0.2685) ( 1.00 -0.2066) ( 1.00 -0.1729) ( 0.00 0.0200) + A.u :1...3 ( 1.00 -0.3212) ( 1.00 -0.2205) ( 0.00 -0.0433) + B.u :6...16 ( 1.00 -0.7183) ( 1.00 -0.6656) ( 1.00 -0.6394) ( 1.00 -0.5092) + ( 1.00 -0.4236) ( 1.00 -0.3966) ( 1.00 -0.3857) ( 1.00 -0.3619) + ( 1.00 -0.3435) ( 1.00 -0.3047) ( 0.00 0.2450) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A.g :6...16 ( 1.00 -0.7679) ( 1.00 -0.6843) ( 1.00 -0.5624) ( 1.00 -0.5353) + ( 1.00 -0.4886) ( 1.00 -0.4395) ( 1.00 -0.3831) ( 1.00 -0.3372) + ( 1.00 -0.2894) ( 1.00 -0.2828) ( 0.00 0.2361) + B.g :1...3 ( 1.00 -0.2658) ( 1.00 -0.2053) ( 0.00 -0.1694) + A.u :1...3 ( 1.00 -0.3189) ( 1.00 -0.2180) ( 0.00 -0.0398) + B.u :6...16 ( 1.00 -0.7172) ( 1.00 -0.6651) ( 1.00 -0.6380) ( 1.00 -0.5086) + ( 1.00 -0.4232) ( 1.00 -0.3962) ( 1.00 -0.3852) ( 1.00 -0.3617) + ( 1.00 -0.3430) ( 1.00 -0.3044) ( 0.00 0.2454) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 3 + d-Pmat mean: 0.15E-01 + imax= 45: 0.54E-01 + d-Pmat mean: 0.97E-02 + imax= 59: -0.30E-01 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A.g :6...16 ( 1.00 -0.9256) ( 1.00 -0.8507) ( 1.00 -0.7200) ( 1.00 -0.6886) + ( 1.00 -0.6404) ( 1.00 -0.5934) ( 1.00 -0.5420) ( 1.00 -0.4922) + ( 1.00 -0.4459) ( 1.00 -0.4343) ( 0.00 0.0819) + B.g :1...4 ( 1.00 -0.4312) ( 1.00 -0.3565) ( 1.00 -0.3407) ( 0.00 -0.1495) + A.u :1...3 ( 1.00 -0.4757) ( 1.00 -0.3878) ( 0.00 -0.2108) + B.u :6...16 ( 1.00 -0.8810) ( 1.00 -0.8164) ( 1.00 -0.8035) ( 1.00 -0.6659) + ( 1.00 -0.5785) ( 1.00 -0.5509) ( 1.00 -0.5390) ( 1.00 -0.5105) + ( 1.00 -0.5030) ( 1.00 -0.4588) ( 0.00 0.0907) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A.g :6...16 ( 1.00 -0.9213) ( 1.00 -0.8441) ( 1.00 -0.7160) ( 1.00 -0.6858) + ( 1.00 -0.6375) ( 1.00 -0.5914) ( 1.00 -0.5394) ( 1.00 -0.4904) + ( 1.00 -0.4446) ( 1.00 -0.4327) ( 0.00 0.0851) + B.g :1...3 ( 1.00 -0.4170) ( 1.00 -0.3516) ( 0.00 -0.3219) + A.u :1...3 ( 1.00 -0.4657) ( 1.00 -0.3719) ( 0.00 -0.1934) + B.u :6...16 ( 1.00 -0.8750) ( 1.00 -0.8143) ( 1.00 -0.7963) ( 1.00 -0.6621) + ( 1.00 -0.5765) ( 1.00 -0.5484) ( 1.00 -0.5370) ( 1.00 -0.5095) + ( 1.00 -0.5007) ( 1.00 -0.4572) ( 0.00 0.0933) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 4 + d-Pmat mean: 0.63E-02 + imax= 45: -0.45E-01 + d-Pmat mean: 0.66E-02 + imax= 45: -0.46E-01 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A.g :6...16 ( 1.00 -0.9271) ( 1.00 -0.8394) ( 1.00 -0.7169) ( 1.00 -0.6900) + ( 1.00 -0.6393) ( 1.00 -0.5891) ( 1.00 -0.5315) ( 1.00 -0.4863) + ( 1.00 -0.4453) ( 1.00 -0.4359) ( 0.00 0.0835) + B.g :1...4 ( 1.00 -0.4260) ( 1.00 -0.3592) ( 1.00 -0.3325) ( 0.00 -0.1388) + A.u :1...3 ( 1.00 -0.4767) ( 1.00 -0.3759) ( 0.00 -0.2040) + B.u :6...16 ( 1.00 -0.8755) ( 1.00 -0.8192) ( 1.00 -0.7963) ( 1.00 -0.6595) + ( 1.00 -0.5742) ( 1.00 -0.5476) ( 1.00 -0.5379) ( 1.00 -0.5134) + ( 1.00 -0.4979) ( 1.00 -0.4537) ( 0.00 0.0943) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A.g :6...16 ( 1.00 -0.9227) ( 1.00 -0.8333) ( 1.00 -0.7127) ( 1.00 -0.6871) + ( 1.00 -0.6366) ( 1.00 -0.5872) ( 1.00 -0.5291) ( 1.00 -0.4845) + ( 1.00 -0.4438) ( 1.00 -0.4343) ( 0.00 0.0865) + B.g :1...3 ( 1.00 -0.4125) ( 1.00 -0.3546) ( 0.00 -0.3135) + A.u :1...3 ( 1.00 -0.4668) ( 1.00 -0.3614) ( 0.00 -0.1852) + B.u :6...16 ( 1.00 -0.8697) ( 1.00 -0.8174) ( 1.00 -0.7887) ( 1.00 -0.6559) + ( 1.00 -0.5723) ( 1.00 -0.5453) ( 1.00 -0.5356) ( 1.00 -0.5127) + ( 1.00 -0.4953) ( 1.00 -0.4521) ( 0.00 0.0967) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 5 + d-Pmat mean: 0.29E-02 + imax= 45: 0.16E-01 + d-Pmat mean: 0.20E-02 + imax= 40: -0.60E-02 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A.g :6...16 ( 1.00 -0.9255) ( 1.00 -0.8387) ( 1.00 -0.7160) ( 1.00 -0.6887) + ( 1.00 -0.6382) ( 1.00 -0.5882) ( 1.00 -0.5317) ( 1.00 -0.4858) + ( 1.00 -0.4440) ( 1.00 -0.4348) ( 0.00 0.0847) + B.g :1...4 ( 1.00 -0.4254) ( 1.00 -0.3561) ( 1.00 -0.3331) ( 0.00 -0.1378) + A.u :1...3 ( 1.00 -0.4753) ( 1.00 -0.3753) ( 0.00 -0.2042) + B.u :6...16 ( 1.00 -0.8747) ( 1.00 -0.8164) ( 1.00 -0.7964) ( 1.00 -0.6591) + ( 1.00 -0.5732) ( 1.00 -0.5465) ( 1.00 -0.5376) ( 1.00 -0.5112) + ( 1.00 -0.4971) ( 1.00 -0.4537) ( 0.00 0.0952) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A.g :6...16 ( 1.00 -0.9211) ( 1.00 -0.8325) ( 1.00 -0.7118) ( 1.00 -0.6857) + ( 1.00 -0.6355) ( 1.00 -0.5863) ( 1.00 -0.5292) ( 1.00 -0.4840) + ( 1.00 -0.4426) ( 1.00 -0.4332) ( 0.00 0.0876) + B.g :1...3 ( 1.00 -0.4116) ( 1.00 -0.3518) ( 0.00 -0.3133) + A.u :1...3 ( 1.00 -0.4653) ( 1.00 -0.3603) ( 0.00 -0.1850) + B.u :6...16 ( 1.00 -0.8689) ( 1.00 -0.8147) ( 1.00 -0.7886) ( 1.00 -0.6556) + ( 1.00 -0.5714) ( 1.00 -0.5442) ( 1.00 -0.5353) ( 1.00 -0.5105) + ( 1.00 -0.4945) ( 1.00 -0.4522) ( 0.00 0.0975) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 6 + d-Pmat mean: 0.62E-03 + imax= 25: -0.21E-02 + d-Pmat mean: 0.11E-02 + imax= 40: 0.55E-02 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A.g :6...16 ( 1.00 -0.9260) ( 1.00 -0.8399) ( 1.00 -0.7166) ( 1.00 -0.6890) + ( 1.00 -0.6385) ( 1.00 -0.5888) ( 1.00 -0.5323) ( 1.00 -0.4863) + ( 1.00 -0.4445) ( 1.00 -0.4351) ( 0.00 0.0840) + B.g :1...4 ( 1.00 -0.4263) ( 1.00 -0.3563) ( 1.00 -0.3339) ( 0.00 -0.1389) + A.u :1...3 ( 1.00 -0.4758) ( 1.00 -0.3765) ( 0.00 -0.2050) + B.u :6...16 ( 1.00 -0.8757) ( 1.00 -0.8168) ( 1.00 -0.7971) ( 1.00 -0.6598) + ( 1.00 -0.5739) ( 1.00 -0.5470) ( 1.00 -0.5377) ( 1.00 -0.5116) + ( 1.00 -0.4978) ( 1.00 -0.4542) ( 0.00 0.0945) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A.g :6...16 ( 1.00 -0.9216) ( 1.00 -0.8336) ( 1.00 -0.7123) ( 1.00 -0.6861) + ( 1.00 -0.6358) ( 1.00 -0.5869) ( 1.00 -0.5298) ( 1.00 -0.4845) + ( 1.00 -0.4431) ( 1.00 -0.4336) ( 0.00 0.0868) + B.g :1...3 ( 1.00 -0.4126) ( 1.00 -0.3524) ( 0.00 -0.3136) + A.u :1...3 ( 1.00 -0.4658) ( 1.00 -0.3614) ( 0.00 -0.1852) + B.u :6...16 ( 1.00 -0.8699) ( 1.00 -0.8152) ( 1.00 -0.7891) ( 1.00 -0.6562) + ( 1.00 -0.5721) ( 1.00 -0.5446) ( 1.00 -0.5354) ( 1.00 -0.5109) + ( 1.00 -0.4953) ( 1.00 -0.4527) ( 0.00 0.0968) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 7 + d-Pmat mean: 0.34E-03 + imax= 25: 0.14E-02 + d-Pmat mean: 0.39E-03 + imax= 25: 0.25E-02 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A.g :6...16 ( 1.00 -0.9265) ( 1.00 -0.8398) ( 1.00 -0.7168) ( 1.00 -0.6894) + ( 1.00 -0.6388) ( 1.00 -0.5888) ( 1.00 -0.5322) ( 1.00 -0.4863) + ( 1.00 -0.4447) ( 1.00 -0.4354) ( 0.00 0.0840) + B.g :1...4 ( 1.00 -0.4263) ( 1.00 -0.3570) ( 1.00 -0.3341) ( 0.00 -0.1388) + A.u :1...3 ( 1.00 -0.4762) ( 1.00 -0.3764) ( 0.00 -0.2052) + B.u :6...16 ( 1.00 -0.8757) ( 1.00 -0.8174) ( 1.00 -0.7973) ( 1.00 -0.6597) + ( 1.00 -0.5740) ( 1.00 -0.5471) ( 1.00 -0.5380) ( 1.00 -0.5120) + ( 1.00 -0.4979) ( 1.00 -0.4541) ( 0.00 0.0945) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A.g :6...16 ( 1.00 -0.9221) ( 1.00 -0.8335) ( 1.00 -0.7125) ( 1.00 -0.6865) + ( 1.00 -0.6361) ( 1.00 -0.5870) ( 1.00 -0.5297) ( 1.00 -0.4846) + ( 1.00 -0.4434) ( 1.00 -0.4338) ( 0.00 0.0867) + B.g :1...3 ( 1.00 -0.4126) ( 1.00 -0.3531) ( 0.00 -0.3136) + A.u :1...3 ( 1.00 -0.4662) ( 1.00 -0.3613) ( 0.00 -0.1852) + B.u :6...16 ( 1.00 -0.8699) ( 1.00 -0.8157) ( 1.00 -0.7891) ( 1.00 -0.6561) + ( 1.00 -0.5722) ( 1.00 -0.5448) ( 1.00 -0.5357) ( 1.00 -0.5113) + ( 1.00 -0.4953) ( 1.00 -0.4526) ( 0.00 0.0967) + + Spin polar: 1 (Spin_A minus Spin_B electrons) diff --git a/ADF/ADF2013.01/stopiter_dvb_un_sp_c.adfout b/ADF/ADF2013.01/stopiter_dvb_un_sp_c.adfout new file mode 100644 index 0000000..b330511 --- /dev/null +++ b/ADF/ADF2013.01/stopiter_dvb_un_sp_c.adfout @@ -0,0 +1,1903 @@ +(INPUT FILE) +Create H file=/usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/H +XC + GGA Blyp +End +End Input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb19-2014 06:19:28 Nodes: 1 Procs: 1 + + Hydrogen (SZ) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/H + Hydrogen (SZ) + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 1 + P 0 + D 0 + F 0 + ------------------------------------------------- + + Total: 1 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (H) + ============== + + Valence Basis Sets: 1 + ----------------------- + 1 S 1.240000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 11 + ----------------------------------------------------------------------- + 1 S 3.160000 + 1 S 2.090000 + 1 S 1.380000 + 2 S 1.500000 + 2 P 4.000000 + 2 P 2.650000 + 2 P 1.750000 + 3 D 4.000000 + 3 D 2.500000 + 4 F 3.000000 + 5 G 4.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 1 + + Total number of charge fitting functions (nprimf) 50 + Total number of Cartesian basis functions (naos) 1 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + H 1 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 1 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 10.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-11 + ------------------ Fit functions: 0.1000000000E-11 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-13 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 1 1 + + + + ==================================================== + Numerical Integration : Voronoi Polyhedra (Te Velde) + ==================================================== + + General Accuracy Parameter : 10.00 + + Symmetry used in the points section: ATOM + + + Summary of the Symmetry Unique Points: + -------------------------------------- + Nr. of used Symmetry Operators 1 + + Points in the Atomic Spheres 34 + Points in the Atomic Polyhedra 0 + Points in the Outer Region 0 + ---------------------------------------------------- + Total 34 + + Sum of Weights 33854.777883 + + Total nr. of points: 34 + Nr. of blocks: 1 + Block length: 34 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + S :1...1 ( 1.00 -0.1216) + + CYCLE 2 + d-Pmat mean: 0.00E+00 + imax= 1: 0.00E+00 + orbitals (Q,E): + --------------- + S :1...1 ( 1.00 -0.1216) + + SCF CONVERGED + + CYCLE 3 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Setting up for NEW gradients in focky + *** Using FIT density in focky + + Orbital Energies, per Irrep and Spin: + ====================================== + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 1.000 -0.12163331707833E+00 -3.310 0.00E+00 + + + Partially Occupied: + 1 S -0.12163331707833E+00 + + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 H 0.0000 1.0000 0.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 H 1.0000 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + Atom-Atom Population Matrix (off-diagonal elements not doubled) + =============================================================== + + 1 : 1.0000 + + + + ============= + Dipole Moment *** (Debye) *** + ============= + + Vector : 0.00000000 0.00000000 0.00000000 + Magnitude: 0.00000000 + + This molecular dipole moment is calculated with analytic integration + + + + ========================================= + Quadrupole Moment (Buckingham convention) *** (a.u.) *** + ========================================= + + quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + + This molecular quadrupole moment is calculated with analytic integration + + + + =============================================================================== + Electrostatic potential at the Nuclei due to valence electrons and other nuclei + =============================================================================== + + Atom Potential + ---- --------- + 1) H 1.23926638 + + + ======================== + No memory problems found + ======================== + + Maximum number of active allocate calls: 264 + + ******************************************************************************* + + A D F E X I T + NORMAL TERMINATION + + + + ================= + Timing Statistics + ================= + + Total Used : CPU= 0.10 System= 0.05 Elapsed= 0.22 + + Calls Section ( Mean, Percentage ) + --------------------------------------------------------------------------------------------------- + 3 >< ................ 0.00 0.00 0.00 1.92 0.00 1.63 + 1 INIT ................ 0.01 7.29 0.00 7.69 0.02 11.17 + 1 GEOMET ................ 0.01 10.42 0.02 34.61 0.04 19.24 + 1 INPUTA ................ 0.00 1.04 0.00 1.92 0.00 0.72 + 1 MAINSY ................ 0.00 3.12 0.00 1.92 0.01 5.10 + 1 SYMFIT ................ 0.00 0.00 0.00 0.00 0.00 0.21 + 1 CORORT ................ 0.00 0.00 0.00 3.85 0.00 0.66 + 1 SYMORB ................ 0.00 0.00 0.00 1.92 0.00 0.46 + 1 FITINT ................ 0.00 2.08 0.01 13.46 0.02 8.39 + 1 CLSMAT ................ 0.00 1.04 0.00 0.00 0.00 0.82 + 1 ORTHON ................ 0.00 0.00 0.00 0.00 0.00 0.79 + 1 GENPT ................ 0.01 6.25 0.00 1.92 0.01 4.07 + 1 PTBAS ................ 0.00 2.08 0.00 0.00 0.00 2.01 + 3 FOCKY ................ 0.01 38.54 0.00 23.08 0.02 23.82 + 3 FOCKTR ................ 0.00 0.00 0.00 1.92 0.00 0.51 + 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.04 + 3 SDIIS ................ 0.00 1.04 0.00 0.00 0.00 1.85 + 3 EMERGE ................ 0.00 3.12 0.00 1.92 0.00 3.05 + 1 COREPS ................ 0.00 3.13 0.00 1.92 0.00 1.78 + 1 POPAN ................ 0.00 1.04 0.00 0.00 0.00 1.08 + 1 DEBYE ................ 0.00 0.00 0.00 0.00 0.00 0.51 + 1 QMPOT ................ 0.00 2.08 0.00 0.00 0.00 0.84 + 1 EXIT PROCEDURE ......... 0.02 17.71 0.00 1.92 0.02 11.24 + + + Currently Open Files (EXIT00) + ==================== + + Unit Access Format Status Type Ident (file) + ------------------------------------------------------- + 3 SEQ FORM TRANSP NORMAL LOGFILE + ( logfile ) + + + Buffered I/O statistics + ======================= + Memory available: 67108864 + Number of records fitting in memory: 16131 + Input : 3.0% of 1091 *4k bytes + Output: 13.8% of 932 *4k bytes + Records from serial files evicted: 0 + others evicted: 0 + Hash table lookups: 5461 with 0 conflicts ( 0.00%) + + *************************************************************************************************** + (LOGFILE) + <06:19:28> ADF 2013.01 RunTime: Feb19-2014 06:19:28 Nodes: 1 Procs: 1 + <06:19:28> Hydrogen (SZ) + <06:19:28> RunType : CREATE + <06:19:28> Net Charge: 0 (Nuclei minus Electrons) + <06:19:28> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.H 0.000000 0.000000 0.000000 + <06:19:28> >>>> CORORT + <06:19:28> >>>> FITINT + <06:19:28> >>>> CLSMAT + <06:19:28> >>>> ORTHON + <06:19:28> >>>> GENPT + <06:19:28> Acc.Num.Int.= 10.000 + <06:19:28> Block Length= 34 + <06:19:28> >>>> PTBAS + <06:19:28> >>>> CYCLE + <06:19:28> 1 + <06:19:28> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <06:19:28> SCF converged + <06:19:28> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <06:19:28> Solutions with partially occupied orbitals may not be + <06:19:28> lowest in energy. You might consider lowering the + <06:19:28> symmetry in the input and explicitly specifying integer + <06:19:28> occupations. In that case always check that you obtain + <06:19:28> an aufbau solution. + <06:19:28> >>>> POPAN + <06:19:28> >>>> DEBYE + <06:19:28> NORMAL TERMINATION + <06:19:28> END +(INPUT FILE) +Create C file=/usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/C +XC + GGA Blyp +End +End Input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb19-2014 06:19:28 Nodes: 1 Procs: 1 + + Carbon (SZ) + + + + =========================== + A T T A C H E D F I L E S + =========================== + + CREATE - Data File: /usr/local/adf/adf2013.01-r38472.3.507/atomicdata/SZ/C + Carbon (SZ) + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: ATOM + + Irreducible Representations, including subspecies + ------------------------------------------------- + S + P:x P:y P:z + D:z2 D:x2-y2 D:xy D:xz D:yz + F:z3 F:z F:xyz F:z2x F:z2y F:x F:y + + + Configuration of Valence Electrons + ================================== + + Occupation Numbers + ------------------------------------------------- + S 2*2 + P 2 + D 0 + F 0 + ------------------------------------------------- + + Total: 6 + + Net Charge: 0 (Nuclei minus Electrons) + + Preset values for MO occupations will be applied through SCF cycle no. 1000000 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 3 + ----------------------- + 1 S 5.670000 + 2 S 1.720000 + 2 P 1.720000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 22 + ----------------------------------------------------------------------- + 1 S 11.340000 + 2 S 13.540000 + 2 S 9.660000 + 2 S 6.890000 + 2 S 4.920000 + 3 S 5.130000 + 3 S 3.860000 + 3 S 2.900000 + 3 S 2.180000 + 3 S 1.640000 + 2 P 7.390000 + 2 P 4.710000 + 3 P 4.410000 + 3 P 3.020000 + 3 P 2.060000 + 3 D 3.440000 + 3 D 2.690000 + 3 D 2.100000 + 3 D 1.640000 + 4 F 5.400000 + 4 F 3.550000 + 5 G 4.500000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 + 0 0 0 1 1.720 2 + 1 0 0 0 1.720 3 + 0 1 0 0 1.720 4 + 0 0 1 0 1.720 5 + + Total number of charge fitting functions (nprimf) 84 + Total number of Cartesian basis functions (naos) 5 + Total number of Cartesian core functions (ncos) 0 + + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 + 0 0 0 1 1.720 2 + 1 0 0 0 1.720 3 + 0 1 0 0 1.720 4 + 0 0 1 0 1.720 5 +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000000100 + secondary criterion: 0.0000000100 + + Mix parameter (when DIIS does not apply): 0.2000000000 + Special mix parameter for the first cycle: 1.0000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 10.0000000000 + ------- Initial precision: 10.0000000000 + Min. precision (optimization): 10.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-11 + ------------------ Fit functions: 0.1000000000E-11 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-13 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 15 15 + + + + ==================================================== + Numerical Integration : Voronoi Polyhedra (Te Velde) + ==================================================== + + General Accuracy Parameter : 10.00 + + Symmetry used in the points section: ATOM + + + Summary of the Symmetry Unique Points: + -------------------------------------- + Nr. of used Symmetry Operators 1 + + Points in the Atomic Spheres 48 + Points in the Atomic Polyhedra 0 + Points in the Outer Region 0 + ---------------------------------------------------- + Total 48 + + Sum of Weights 58501.056183 + + Total nr. of points: 48 + Nr. of blocks: 1 + Block length: 48 + Nr. of dummy points: 0 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -17.2281) ( 2.00 -3.3737) + P :1...1 ( 2.00 -3.0741) + + CYCLE 2 + d-Pmat mean: 0.00E+00 + imax= 5: 0.00E+00 + orbitals (Q,E): + --------------- + S :1...2 ( 2.00 -9.7601) ( 2.00 -0.3637) + P :1...1 ( 2.00 -0.0244) + + SCF CONVERGED + + CYCLE 3 +1 + *************************************************************************************************** + + + + ******************* + * R E S U L T S * + ******************* + + *** Setting up for NEW gradients in focky + *** Using FIT density in focky + + Orbital Energies, per Irrep and Spin: + ====================================== + Occup E (au) E (eV) Diff (eV) with prev. cycle + ----- -------------------- ------ -------------------------- + S + 1 2.000 -0.97601381783327E+01 -265.587 0.00E+00 + 2 2.000 -0.36369143932963E+00 -9.897 0.00E+00 + P + 1 2.000 -0.24432272455359E-01 -0.665 0.00E+00 + + + Partially Occupied: + 1 P -0.24432272455359E-01 + + HOMO : 2 S -0.36369143932963E+00 + + + + Orbital Energies, all Irreps + ======================================== + + Irrep no. (spin) Occup E (au) E (eV) + --------------------------------------------------------------------------- + S 1 2.00 -0.97601381783327E+01 -265.5869 + S 2 2.00 -0.36369143932963E+00 -9.8965 + P 1 2.00 -0.24432272455359E-01 -0.6648 + + + All Electron Calculation, thus no Orbital Energies of the Core Orbitals are calculated + + + + ======================================= + M U L L I K E N P O P U L A T I O N S + ======================================= + + The survey below gives for each atom: + a) the total charge (Z minus electrons) + b) the net spin polarization (nr of electrons spin-A minus spin-B) + c) for each spin the atomic electron valence density (integrated) per L-value. + + Atom Charge Spin density S P D F + ---- ------ ------------ ------ ------ ------ ------ + 1 C 0.0000 4.0000 2.0000 0.0000 0.0000 + + Populations of individual BAS functions + ---------------------------------------- + 1 C 2.0000 2.0000 0.6667 0.6667 0.6667 + + Gross Charges per Atom (Z minus electrons) + ========================================== + 0.0000 + Net Total: 0.00000000 + + + Atom-Atom Population Matrix (off-diagonal elements not doubled) + =============================================================== + + 1 : 6.0000 + + + + ============= + Dipole Moment *** (Debye) *** + ============= + + Vector : 0.00000000 0.00000000 0.00000000 + Magnitude: 0.00000000 + + This molecular dipole moment is calculated with analytic integration + + + + ========================================= + Quadrupole Moment (Buckingham convention) *** (a.u.) *** + ========================================= + + quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + + This molecular quadrupole moment is calculated with analytic integration + + + + =============================================================================== + Electrostatic potential at the Nuclei due to valence electrons and other nuclei + =============================================================================== + + Atom Potential + ---- --------- + 1) C 14.98166635 + + + ======================== + No memory problems found + ======================== + + Maximum number of active allocate calls: 300 + + ******************************************************************************* + + A D F E X I T + NORMAL TERMINATION + + + + ================= + Timing Statistics + ================= + + Total Used : CPU= 0.11 System= 0.05 Elapsed= 0.22 + + Calls Section ( Mean, Percentage ) + --------------------------------------------------------------------------------------------------- + 3 >< ................ 0.00 0.00 0.00 0.00 0.00 1.18 + 1 INIT ................ 0.01 8.41 0.00 3.77 0.02 8.63 + 1 GEOMET ................ 0.00 4.67 0.02 41.51 0.04 19.95 + 1 INPUTA ................ 0.00 0.93 0.00 0.00 0.00 0.70 + 1 MAINSY ................ 0.00 1.87 0.00 3.77 0.01 3.98 + 1 SYMFIT ................ 0.00 0.00 0.00 0.00 0.00 0.21 + 1 CORORT ................ 0.00 0.93 0.00 1.89 0.00 0.58 + 1 SYMORB ................ 0.00 0.00 0.00 0.00 0.00 0.49 + 1 FITINT ................ 0.00 0.93 0.00 7.55 0.01 6.59 + 1 CLSMAT ................ 0.00 0.00 0.00 0.00 0.00 0.63 + 1 ORTHON ................ 0.00 0.93 0.00 1.89 0.00 0.76 + 1 GENPT ................ 0.00 3.74 0.00 5.66 0.01 4.17 + 1 PTBAS ................ 0.00 0.93 0.00 3.77 0.00 1.31 + 3 FOCKY ................ 0.02 50.47 0.00 15.10 0.02 29.03 + 3 FOCKTR ................ 0.00 0.00 0.00 3.77 0.00 0.54 + 3 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.05 + 3 SDIIS ................ 0.00 0.00 0.00 0.00 0.00 1.62 + 3 EMERGE ................ 0.00 2.80 0.00 5.66 0.00 3.90 + 1 COREPS ................ 0.00 3.74 0.00 0.00 0.00 1.90 + 1 POPAN ................ 0.00 1.87 0.00 0.00 0.00 1.27 + 1 DEBYE ................ 0.00 0.00 0.00 0.00 0.00 0.53 + 1 QMPOT ................ 0.00 1.87 0.00 0.00 0.00 0.94 + 1 EXIT PROCEDURE ......... 0.02 15.89 0.00 5.66 0.02 11.05 + + + Currently Open Files (EXIT00) + ==================== + + Unit Access Format Status Type Ident (file) + ------------------------------------------------------- + 3 SEQ FORM TRANSP NORMAL LOGFILE + ( logfile ) + + + Buffered I/O statistics + ======================= + Memory available: 67108864 + Number of records fitting in memory: 16131 + Input : 2.5% of 1323 *4k bytes + Output: 13.4% of 1049 *4k bytes + Records from serial files evicted: 0 + others evicted: 0 + Hash table lookups: 6458 with 0 conflicts ( 0.00%) + + *************************************************************************************************** + (LOGFILE) + <06:19:28> ADF 2013.01 RunTime: Feb19-2014 06:19:28 Nodes: 1 Procs: 1 + <06:19:28> Hydrogen (SZ) + <06:19:28> RunType : CREATE + <06:19:28> Net Charge: 0 (Nuclei minus Electrons) + <06:19:28> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.H 0.000000 0.000000 0.000000 + <06:19:28> >>>> CORORT + <06:19:28> >>>> FITINT + <06:19:28> >>>> CLSMAT + <06:19:28> >>>> ORTHON + <06:19:28> >>>> GENPT + <06:19:28> Acc.Num.Int.= 10.000 + <06:19:28> Block Length= 34 + <06:19:28> >>>> PTBAS + <06:19:28> >>>> CYCLE + <06:19:28> 1 + <06:19:28> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <06:19:28> SCF converged + <06:19:28> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <06:19:28> Solutions with partially occupied orbitals may not be + <06:19:28> lowest in energy. You might consider lowering the + <06:19:28> symmetry in the input and explicitly specifying integer + <06:19:28> occupations. In that case always check that you obtain + <06:19:28> an aufbau solution. + <06:19:28> >>>> POPAN + <06:19:28> >>>> DEBYE + <06:19:28> NORMAL TERMINATION + <06:19:28> END + <06:19:28> ADF 2013.01 RunTime: Feb19-2014 06:19:28 Nodes: 1 Procs: 1 + <06:19:28> Carbon (SZ) + <06:19:28> RunType : CREATE + <06:19:28> Net Charge: 0 (Nuclei minus Electrons) + <06:19:28> Symmetry : ATOM + Coordinates + Atom X Y Z (Angstrom) + 1.C 0.000000 0.000000 0.000000 + <06:19:28> >>>> CORORT + <06:19:28> >>>> FITINT + <06:19:28> >>>> CLSMAT + <06:19:28> >>>> ORTHON + <06:19:28> >>>> GENPT + <06:19:28> Acc.Num.Int.= 10.000 + <06:19:28> Block Length= 48 + <06:19:28> >>>> PTBAS + <06:19:28> >>>> CYCLE + <06:19:28> 1 + <06:19:28> 2 ErrMat 0.00000000 MaxEl 0.00000000 + <06:19:28> SCF converged + <06:19:28> 3 ErrMat 0.00000000 MaxEl 0.00000000 + <06:19:28> Solutions with partially occupied orbitals may not be + <06:19:28> lowest in energy. You might consider lowering the + <06:19:28> symmetry in the input and explicitly specifying integer + <06:19:28> occupations. In that case always check that you obtain + <06:19:28> an aufbau solution. + <06:19:28> >>>> POPAN + <06:19:28> >>>> DEBYE + <06:19:28> NORMAL TERMINATION + <06:19:28> END +(INPUT FILE) +title 1,4-divinyl-benzene, SZ, BLYP, nosym + +symmetry NOSYM + +unrestricted +charge 1 1 +atoms + C -1.275568 0.692949 0.000000 + C -1.211011 -0.742036 0.000000 + C 0.032360 -1.415271 0.000000 + C 1.275568 -0.692949 0.000000 + C 1.211011 0.742036 0.000000 + H -2.143529 -1.330976 0.000000 + H 0.053320 -2.519080 0.000000 + H 2.143529 1.330976 0.000000 + C 2.571440 -1.457016 0.000000 + C 3.824633 -0.930233 0.000000 + H 4.012223 0.154429 0.000000 + H 2.455501 -2.556634 0.000000 + H 4.714807 -1.577980 0.000000 + C -2.571440 1.457016 0.000000 + H -2.455501 2.556634 0.000000 + C -3.824633 0.930233 0.000000 + H -4.012223 -0.154429 0.000000 + H -4.714807 1.577980 0.000000 + C -0.032360 1.415271 0.000000 + H -0.053320 2.519080 0.000000 +end + +XC + GGA Blyp +end + +Fragments +H t21.H +C t21.C +End +end input + + ******************************************************************************* + * * + * ------------------------------------- * + * Amsterdam Density Functional (ADF) 2013.01 April 2, 2013 * + * ------------------------------------- * + * Build 201309012319 * + * * + * * + * ================= * + * | | * + * | A D F | * + * | | * + * ================= * + * * + * * + * Online information and documentation: http://www.scm.com * + * E-mail: support@scm.com info@scm.com * + * * + * Scientific publications using ADF results must be properly referenced * + * See the User Manuals (or the web site) for recommended citations * + * The terms and conditions of the End User License Agreement apply to * + * the use of ADF, http://www.scm.com/Sales/LicAgreement.html * + * * + ******************** x86_64_linux_intel / platform_mpi ********************** + + ADF 2013.01 RunTime: Feb19-2014 06:19:29 Nodes: 1 Procs: 1 + + 1,4-divinyl-benzene, SZ, BLYP, nosym + + + + =========================== + A T T A C H E D F I L E S + =========================== + + + + + =============================== + M O D E L P A R A M E T E R S + =============================== + + DENSITY FUNCTIONAL POTENTIAL (scf) + LDA: Exchange only == Not Default == + Gradient Corrections: Becke88 LYP == Not Default == + + SPIN (restricted / unrestr.) + Molecule: UNrestricted == Not Default == + Fragments: Restricted + + OTHER ASPECTS + Relativistic Corrections: --- + + Nuclear Charge Density Model: Point Charge Nuclei + Core Treatment: Frozen Orbital(s) + + Hyperfine or Zeeman Interaction: --- + + + Fragment File(s) + ---------------- + C: + file : t21.C + jobid: ADF 2013.01 RunTime: Feb19-2014 06:19:28 Nodes: 1 Procs: 1 + title: Carbon (SZ) + H: + file : t21.H + jobid: ADF 2013.01 RunTime: Feb19-2014 06:19:28 Nodes: 1 Procs: 1 + title: Hydrogen (SZ) + + + + ************************************ + * R U N T Y P E : SINGLE POINT * + ************************************ + + + + + =============== + G E O M E T R Y *** Planar Molecule *** + =============== + + + ATOMS + ===== X Y Z CHARGE + (Angstrom) Nucl +Core At.Mass + -------------------------- ---------------- ------- + 1 C -1.2756 0.6929 0.0000 6.00 6.00 12.0000 + 2 C -1.2110 -0.7420 0.0000 6.00 6.00 12.0000 + 3 C 0.0324 -1.4153 0.0000 6.00 6.00 12.0000 + 4 C 1.2756 -0.6929 0.0000 6.00 6.00 12.0000 + 5 C 1.2110 0.7420 0.0000 6.00 6.00 12.0000 + 6 H -2.1435 -1.3310 0.0000 1.00 1.00 1.0078 + 7 H 0.0533 -2.5191 0.0000 1.00 1.00 1.0078 + 8 H 2.1435 1.3310 0.0000 1.00 1.00 1.0078 + 9 C 2.5714 -1.4570 0.0000 6.00 6.00 12.0000 + 10 C 3.8246 -0.9302 0.0000 6.00 6.00 12.0000 + 11 H 4.0122 0.1544 0.0000 1.00 1.00 1.0078 + 12 H 2.4555 -2.5566 0.0000 1.00 1.00 1.0078 + 13 H 4.7148 -1.5780 0.0000 1.00 1.00 1.0078 + 14 C -2.5714 1.4570 0.0000 6.00 6.00 12.0000 + 15 H -2.4555 2.5566 0.0000 1.00 1.00 1.0078 + 16 C -3.8246 0.9302 0.0000 6.00 6.00 12.0000 + 17 H -4.0122 -0.1544 0.0000 1.00 1.00 1.0078 + 18 H -4.7148 1.5780 0.0000 1.00 1.00 1.0078 + 19 C -0.0324 1.4153 0.0000 6.00 6.00 12.0000 + 20 H -0.0533 2.5191 0.0000 1.00 1.00 1.0078 + + + FRAGMENTS + ========= Atoms in this Fragment Cart. coord.s (Angstrom) + ------------------------------------------------------- + 1 C 1 C -1.2756 0.6929 0.0000 + 2 C 2 C -1.2110 -0.7420 0.0000 + 3 C 3 C 0.0324 -1.4153 0.0000 + 4 C 4 C 1.2756 -0.6929 0.0000 + 5 C 5 C 1.2110 0.7420 0.0000 + 6 C 9 C 2.5714 -1.4570 0.0000 + 7 C 10 C 3.8246 -0.9302 0.0000 + 8 C 14 C -2.5714 1.4570 0.0000 + 9 C 16 C -3.8246 0.9302 0.0000 + 10 C 19 C -0.0324 1.4153 0.0000 + 11 H 6 H -2.1435 -1.3310 0.0000 + 12 H 7 H 0.0533 -2.5191 0.0000 + 13 H 8 H 2.1435 1.3310 0.0000 + 14 H 11 H 4.0122 0.1544 0.0000 + 15 H 12 H 2.4555 -2.5566 0.0000 + 16 H 13 H 4.7148 -1.5780 0.0000 + 17 H 15 H -2.4555 2.5566 0.0000 + 18 H 17 H -4.0122 -0.1544 0.0000 + 19 H 18 H -4.7148 1.5780 0.0000 + 20 H 20 H -0.0533 2.5191 0.0000 + + + + ===================================== + S Y M M E T R Y , E L E C T R O N S + ===================================== + + Symmetry: NOSYM + + Irreducible Representations, including subspecies + ------------------------------------------------- + A + + + Configuration of Valence Electrons + ================================== + ( determined in the SCF procedure ) + + Total: 35 (Spin-A) + 34 (Spin-B) + + Net Charge: 1 (Nuclei minus Electrons) + Spin polar: 1 (Spin_A minus Spin_B electrons) + + Aufbau principle for MO occupations will be applied through SCF cycle no. 30 + Thereafter, the program will assign electrons to MOs that are spatially + similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). + The reference cycle is always the PREVIOUS cycle: it will evolve with + the SCF procedure. +1 + *************************************************************************************************** + + + + **************************************** + * B U I L D : (Fragments, Functions) * + **************************************** + + + + + ======= + S F O s *** (Symmetrized Fragment Orbitals) *** + ======= + + SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the + irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by + an irrep of the molecule and by a few (or only one) generating FOs. + The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in + this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. + + The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) + Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. + + The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis + functions that participate in the description of the SFOs depend on the irrep. The indices of the + involved functions are printed below for each irrep. + (The complete list of primitive basis functions is printed in another section) + + Total nr. of (C)SFOs (summation over all irreps) : 60 + + NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. + + + + === A === + Nr. of SFOs : 60 + Cartesian basis functions that participate in this irrep (total number = 60) : + 1 2 3 4 5 6 7 8 9 10 + 11 12 13 14 15 16 17 18 19 20 + 21 22 23 24 25 26 27 28 29 30 + 31 32 33 34 35 36 37 38 39 40 + 41 42 43 44 45 46 47 48 49 50 + 51 52 53 54 55 56 57 58 59 60 + + SFO (index Fragment Generating Expansion in Fragment Orbitals + indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment + -------------------------------------------------------------------------------------- + 1 1 2.000 -9.760 au C 1.00 1 S 1 + ( -265.587 eV) + 2 2 2.000 -0.364 au C 1.00 2 S 1 + ( -9.897 eV) + 3 3 0.667 -0.024 au C 1.00 1 P:x 1 + ( -0.665 eV) + 4 4 0.667 -0.024 au C 1.00 1 P:y 1 + ( -0.665 eV) + 5 5 0.667 -0.024 au C 1.00 1 P:z 1 + ( -0.665 eV) + 6 6 2.000 -9.760 au C 1.00 1 S 2 + ( -265.587 eV) + 7 7 2.000 -0.364 au C 1.00 2 S 2 + ( -9.897 eV) + 8 8 0.667 -0.024 au C 1.00 1 P:x 2 + ( -0.665 eV) + 9 9 0.667 -0.024 au C 1.00 1 P:y 2 + ( -0.665 eV) + 10 10 0.667 -0.024 au C 1.00 1 P:z 2 + ( -0.665 eV) + 11 11 2.000 -9.760 au C 1.00 1 S 3 + ( -265.587 eV) + 12 12 2.000 -0.364 au C 1.00 2 S 3 + ( -9.897 eV) + 13 13 0.667 -0.024 au C 1.00 1 P:x 3 + ( -0.665 eV) + 14 14 0.667 -0.024 au C 1.00 1 P:y 3 + ( -0.665 eV) + 15 15 0.667 -0.024 au C 1.00 1 P:z 3 + ( -0.665 eV) + 16 16 2.000 -9.760 au C 1.00 1 S 4 + ( -265.587 eV) + 17 17 2.000 -0.364 au C 1.00 2 S 4 + ( -9.897 eV) + 18 18 0.667 -0.024 au C 1.00 1 P:x 4 + ( -0.665 eV) + 19 19 0.667 -0.024 au C 1.00 1 P:y 4 + ( -0.665 eV) + 20 20 0.667 -0.024 au C 1.00 1 P:z 4 + ( -0.665 eV) + 21 21 2.000 -9.760 au C 1.00 1 S 5 + ( -265.587 eV) + 22 22 2.000 -0.364 au C 1.00 2 S 5 + ( -9.897 eV) + 23 23 0.667 -0.024 au C 1.00 1 P:x 5 + ( -0.665 eV) + 24 24 0.667 -0.024 au C 1.00 1 P:y 5 + ( -0.665 eV) + 25 25 0.667 -0.024 au C 1.00 1 P:z 5 + ( -0.665 eV) + 26 26 2.000 -9.760 au C 1.00 1 S 6 + ( -265.587 eV) + 27 27 2.000 -0.364 au C 1.00 2 S 6 + ( -9.897 eV) + 28 28 0.667 -0.024 au C 1.00 1 P:x 6 + ( -0.665 eV) + 29 29 0.667 -0.024 au C 1.00 1 P:y 6 + ( -0.665 eV) + 30 30 0.667 -0.024 au C 1.00 1 P:z 6 + ( -0.665 eV) + 31 31 2.000 -9.760 au C 1.00 1 S 7 + ( -265.587 eV) + 32 32 2.000 -0.364 au C 1.00 2 S 7 + ( -9.897 eV) + 33 33 0.667 -0.024 au C 1.00 1 P:x 7 + ( -0.665 eV) + 34 34 0.667 -0.024 au C 1.00 1 P:y 7 + ( -0.665 eV) + 35 35 0.667 -0.024 au C 1.00 1 P:z 7 + ( -0.665 eV) + 36 36 2.000 -9.760 au C 1.00 1 S 8 + ( -265.587 eV) + 37 37 2.000 -0.364 au C 1.00 2 S 8 + ( -9.897 eV) + 38 38 0.667 -0.024 au C 1.00 1 P:x 8 + ( -0.665 eV) + 39 39 0.667 -0.024 au C 1.00 1 P:y 8 + ( -0.665 eV) + 40 40 0.667 -0.024 au C 1.00 1 P:z 8 + ( -0.665 eV) + 41 41 2.000 -9.760 au C 1.00 1 S 9 + ( -265.587 eV) + 42 42 2.000 -0.364 au C 1.00 2 S 9 + ( -9.897 eV) + 43 43 0.667 -0.024 au C 1.00 1 P:x 9 + ( -0.665 eV) + 44 44 0.667 -0.024 au C 1.00 1 P:y 9 + ( -0.665 eV) + 45 45 0.667 -0.024 au C 1.00 1 P:z 9 + ( -0.665 eV) + 46 46 2.000 -9.760 au C 1.00 1 S 10 + ( -265.587 eV) + 47 47 2.000 -0.364 au C 1.00 2 S 10 + ( -9.897 eV) + 48 48 0.667 -0.024 au C 1.00 1 P:x 10 + ( -0.665 eV) + 49 49 0.667 -0.024 au C 1.00 1 P:y 10 + ( -0.665 eV) + 50 50 0.667 -0.024 au C 1.00 1 P:z 10 + ( -0.665 eV) + 51 51 1.000 -0.122 au H 1.00 1 S 11 + ( -3.310 eV) + 52 52 1.000 -0.122 au H 1.00 1 S 12 + ( -3.310 eV) + 53 53 1.000 -0.122 au H 1.00 1 S 13 + ( -3.310 eV) + 54 54 1.000 -0.122 au H 1.00 1 S 14 + ( -3.310 eV) + 55 55 1.000 -0.122 au H 1.00 1 S 15 + ( -3.310 eV) + 56 56 1.000 -0.122 au H 1.00 1 S 16 + ( -3.310 eV) + 57 57 1.000 -0.122 au H 1.00 1 S 17 + ( -3.310 eV) + 58 58 1.000 -0.122 au H 1.00 1 S 18 + ( -3.310 eV) + 59 59 1.000 -0.122 au H 1.00 1 S 19 + ( -3.310 eV) + 60 60 1.000 -0.122 au H 1.00 1 S 20 + ( -3.310 eV) + + + + ================================ + (Slater-type) F U N C T I O N S *** (Basis and Fit) *** + ================================ + + + Atom Type 1 (C) + ============== + + Valence Basis Sets: 3 + ----------------------- + 1 S 5.670000 + 2 S 1.720000 + 2 P 1.720000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 22 + ----------------------------------------------------------------------- + 1 S 11.340000 + 2 S 13.540000 + 2 S 9.660000 + 2 S 6.890000 + 2 S 4.920000 + 3 S 5.130000 + 3 S 3.860000 + 3 S 2.900000 + 3 S 2.180000 + 3 S 1.640000 + 2 P 7.390000 + 2 P 4.710000 + 3 P 4.410000 + 3 P 3.020000 + 3 P 2.060000 + 3 D 3.440000 + 3 D 2.690000 + 3 D 2.100000 + 3 D 1.640000 + 4 F 5.400000 + 4 F 3.550000 + 5 G 4.500000 + + Atom Type 2 (H) + ============== + + Valence Basis Sets: 1 + ----------------------- + 1 S 1.240000 + + Charge Fitting Sets (for the computation of the Coulomb Potential): 11 + ----------------------------------------------------------------------- + 1 S 3.160000 + 1 S 2.090000 + 1 S 1.380000 + 2 S 1.500000 + 2 P 4.000000 + 2 P 2.650000 + 2 P 1.750000 + 3 D 4.000000 + 3 D 2.500000 + 4 F 3.000000 + 5 G 4.000000 + + + BAS: List of all Elementary Cartesian Basis Functions + ===================================================== + + The numbering in the list below (to the right of the function characteristics) is referred + to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation + (as contrasted to the SFO representation). + + Notes: + 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and + an exponential decay factor alpha. + 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on + all atoms of that type. + 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a + degree of freedom in the valence set, but only used to ensure orthogonalization of + the other valence basis functions on the frozen Core Orbitals. + + + (power of) X Y Z R Alpha on Atom + ========== ===== ========== + + C 1 2 3 4 5 6 7 8 9 10 + --------------------------------------------------------------------------- + 0 0 0 0 5.670 1 6 11 16 21 26 31 36 41 46 + 0 0 0 1 1.720 2 7 12 17 22 27 32 37 42 47 + 1 0 0 0 1.720 3 8 13 18 23 28 33 38 43 48 + 0 1 0 0 1.720 4 9 14 19 24 29 34 39 44 49 + 0 0 1 0 1.720 5 10 15 20 25 30 35 40 45 50 + + H 11 12 13 14 15 16 17 18 19 20 + --------------------------------------------------------------------------- + 0 0 0 0 1.240 51 52 53 54 55 56 57 58 59 60 + + Total number of charge fitting functions (nprimf) 1340 + Total number of Cartesian basis functions (naos) 60 + Total number of Cartesian core functions (ncos) 0 + +1 + *************************************************************************************************** + + + + *********************** + * T E C H N I C A L * + *********************** + + + + + ============================================================= + P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N + ============================================================= + + Nr of parallel processes: 1 + Maximum vector length in NumInt loops: 128 + + + + =============== + I O vs. C P U *** (store numerical data on disk or recalculate) *** + =============== + + Basis functions: recalculate when needed + Fit functions: recalculate when needed + + IO buffersize (Mb): 64.000000 + + + + ===================== + S C F U P D A T E S + ===================== + + Max. nr. of cycles: 300 + Convergence criterion: 0.0000010000 + secondary criterion: 0.0010000000 + + Mix parameter (when DIIS does not apply): 0.2000000000 + + + DIIS (Direct Inversion in Iteration Space) + Replace damping when SCF Error is below: 0.5000000000 + Apply anyway after SCF cycle: + 5 + (Max.) nr. of expansion vectors: 10 + + Upperbound on expansion coefficients: 5.0000000000 + (when exceeded, IterationSpace is re-built) + 2nd Upperbound on coefficients: 25.0000000000 + (when exceeded, simple damping will be used) + Automatic ElectronSmearing (in case of problematic SCF convergence) disabled + + + + ================= + P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** + ================= + + + NumInt: Target precision: 4.0000000000 + ------- Initial precision: 4.0000000000 + Min. precision (optimization): 4.0000000000 + + Neglect Functions: Basis functions: 0.1000000000E-05 + ------------------ Fit functions: 0.1000000000E-05 + + + + =========================== + L I N E A R S C A L I N G + =========================== + + + Cut-off radii density fit: 0.1000000000E-07 + Overlap cut-off criterion AO matrix elements: 0.1000000000E-05 + Cut-offs for Coulomb potential and fitted density:0.1000000000E-07 + Cut-off criterion for Coulomb multipole terms: 0.1000000000E-07 + Progressive Convergence parameter: 0.000000000 +1 + *************************************************************************************************** + + + + *************************** + * C O M P U T A T I O N * + *************************** + + + Number of elements of the density matrix on this node (used, total): 1830 1830 + + + + =========================================== + Numerical Integration : Fuzzy Cells (Becke) + =========================================== + + Becke grid quality: NORMAL + + Lebedev angular grid order range: from 11 to 23 + Nr. of radial points range: from 46 to 49 + + Total nr. of points: 119222 + Nr. of blocks: 932 + Block length: 128 + Nr. of dummy points: 74 + + + Test of Precision of the Numerical Integration Grid + =================================================== + + Integral of the Total Core Density: 0.00000000000000 + + + + ===== + S C F + ===== + + + CYCLE 1 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :26...45 ( 1.00 -0.2985) ( 1.00 -0.2975) ( 1.00 -0.2710) ( 1.00 -0.2624) + ( 1.00 -0.2423) ( 1.00 -0.2369) ( 1.00 -0.2201) ( 1.00 -0.1780) + ( 1.00 -0.1605) ( 1.00 -0.1245) ( 0.00 0.0052) ( 0.00 0.0537) + ( 0.00 0.0638) ( 0.00 0.1341) ( 0.00 0.2143) ( 0.00 0.2791) + ( 0.00 0.2869) ( 0.00 0.3223) ( 0.00 0.3228) ( 0.00 0.3460) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :25...44 ( 1.00 -0.3181) ( 1.00 -0.2985) ( 1.00 -0.2975) ( 1.00 -0.2710) + ( 1.00 -0.2624) ( 1.00 -0.2423) ( 1.00 -0.2369) ( 1.00 -0.2201) + ( 1.00 -0.1780) ( 1.00 -0.1605) ( 0.00 -0.1245) ( 0.00 0.0052) + ( 0.00 0.0537) ( 0.00 0.0638) ( 0.00 0.1341) ( 0.00 0.2143) + ( 0.00 0.2791) ( 0.00 0.2869) ( 0.00 0.3223) ( 0.00 0.3228) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 2 + d-Pmat mean: 0.62E-02 + imax= 20: 0.20E-01 + d-Pmat mean: 0.60E-02 + imax= 20: 0.29E-01 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :26...36 ( 1.00 -0.3435) ( 1.00 -0.3375) ( 1.00 -0.3212) ( 1.00 -0.3047) + ( 1.00 -0.2898) ( 1.00 -0.2832) ( 1.00 -0.2685) ( 1.00 -0.2205) + ( 1.00 -0.2066) ( 1.00 -0.1729) ( 0.00 -0.0433) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :25...35 ( 1.00 -0.3617) ( 1.00 -0.3430) ( 1.00 -0.3372) ( 1.00 -0.3189) + ( 1.00 -0.3044) ( 1.00 -0.2894) ( 1.00 -0.2828) ( 1.00 -0.2658) + ( 1.00 -0.2180) ( 1.00 -0.2053) ( 0.00 -0.1694) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 3 + d-Pmat mean: 0.15E-01 + imax= 45: 0.54E-01 + d-Pmat mean: 0.97E-02 + imax= 56: -0.30E-01 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :26...36 ( 1.00 -0.5030) ( 1.00 -0.4922) ( 1.00 -0.4757) ( 1.00 -0.4588) + ( 1.00 -0.4459) ( 1.00 -0.4343) ( 1.00 -0.4312) ( 1.00 -0.3878) + ( 1.00 -0.3565) ( 1.00 -0.3407) ( 0.00 -0.2108) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :25...35 ( 1.00 -0.5095) ( 1.00 -0.5007) ( 1.00 -0.4904) ( 1.00 -0.4657) + ( 1.00 -0.4572) ( 1.00 -0.4446) ( 1.00 -0.4327) ( 1.00 -0.4170) + ( 1.00 -0.3719) ( 1.00 -0.3516) ( 0.00 -0.3219) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 4 + d-Pmat mean: 0.63E-02 + imax= 45: -0.45E-01 + d-Pmat mean: 0.66E-02 + imax= 45: -0.46E-01 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :26...36 ( 1.00 -0.4979) ( 1.00 -0.4863) ( 1.00 -0.4767) ( 1.00 -0.4537) + ( 1.00 -0.4453) ( 1.00 -0.4359) ( 1.00 -0.4260) ( 1.00 -0.3759) + ( 1.00 -0.3592) ( 1.00 -0.3325) ( 0.00 -0.2040) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :25...35 ( 1.00 -0.5127) ( 1.00 -0.4953) ( 1.00 -0.4845) ( 1.00 -0.4668) + ( 1.00 -0.4521) ( 1.00 -0.4438) ( 1.00 -0.4343) ( 1.00 -0.4125) + ( 1.00 -0.3614) ( 1.00 -0.3546) ( 0.00 -0.3135) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 5 + d-Pmat mean: 0.29E-02 + imax= 45: 0.16E-01 + d-Pmat mean: 0.20E-02 + imax= 30: -0.60E-02 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :26...36 ( 1.00 -0.4971) ( 1.00 -0.4858) ( 1.00 -0.4753) ( 1.00 -0.4537) + ( 1.00 -0.4440) ( 1.00 -0.4348) ( 1.00 -0.4254) ( 1.00 -0.3753) + ( 1.00 -0.3561) ( 1.00 -0.3331) ( 0.00 -0.2042) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :25...35 ( 1.00 -0.5105) ( 1.00 -0.4945) ( 1.00 -0.4840) ( 1.00 -0.4653) + ( 1.00 -0.4522) ( 1.00 -0.4426) ( 1.00 -0.4332) ( 1.00 -0.4116) + ( 1.00 -0.3603) ( 1.00 -0.3518) ( 0.00 -0.3133) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 6 + d-Pmat mean: 0.62E-03 + imax= 10: -0.21E-02 + d-Pmat mean: 0.11E-02 + imax= 30: 0.55E-02 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :26...36 ( 1.00 -0.4978) ( 1.00 -0.4863) ( 1.00 -0.4758) ( 1.00 -0.4542) + ( 1.00 -0.4445) ( 1.00 -0.4351) ( 1.00 -0.4263) ( 1.00 -0.3765) + ( 1.00 -0.3563) ( 1.00 -0.3339) ( 0.00 -0.2050) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :25...35 ( 1.00 -0.5109) ( 1.00 -0.4953) ( 1.00 -0.4845) ( 1.00 -0.4658) + ( 1.00 -0.4527) ( 1.00 -0.4431) ( 1.00 -0.4336) ( 1.00 -0.4126) + ( 1.00 -0.3614) ( 1.00 -0.3524) ( 0.00 -0.3136) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 7 + d-Pmat mean: 0.34E-03 + imax= 25: 0.14E-02 + d-Pmat mean: 0.39E-03 + imax= 10: 0.25E-02 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :26...36 ( 1.00 -0.4979) ( 1.00 -0.4863) ( 1.00 -0.4762) ( 1.00 -0.4541) + ( 1.00 -0.4447) ( 1.00 -0.4354) ( 1.00 -0.4263) ( 1.00 -0.3764) + ( 1.00 -0.3570) ( 1.00 -0.3341) ( 0.00 -0.2052) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :25...35 ( 1.00 -0.5113) ( 1.00 -0.4953) ( 1.00 -0.4846) ( 1.00 -0.4662) + ( 1.00 -0.4526) ( 1.00 -0.4434) ( 1.00 -0.4338) ( 1.00 -0.4126) + ( 1.00 -0.3613) ( 1.00 -0.3531) ( 0.00 -0.3136) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 8 + d-Pmat mean: 0.36E-03 + imax= 35: 0.21E-02 + d-Pmat mean: 0.33E-03 + imax= 45: -0.17E-02 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :26...36 ( 1.00 -0.4979) ( 1.00 -0.4863) ( 1.00 -0.4763) ( 1.00 -0.4540) + ( 1.00 -0.4447) ( 1.00 -0.4354) ( 1.00 -0.4262) ( 1.00 -0.3763) + ( 1.00 -0.3571) ( 1.00 -0.3342) ( 0.00 -0.2053) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :25...35 ( 1.00 -0.5115) ( 1.00 -0.4953) ( 1.00 -0.4845) ( 1.00 -0.4663) + ( 1.00 -0.4526) ( 1.00 -0.4435) ( 1.00 -0.4339) ( 1.00 -0.4126) + ( 1.00 -0.3612) ( 1.00 -0.3533) ( 0.00 -0.3134) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 9 + d-Pmat mean: 0.10E-03 + imax= 45: 0.44E-03 + d-Pmat mean: 0.17E-03 + imax= 40: 0.93E-03 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :26...36 ( 1.00 -0.4979) ( 1.00 -0.4863) ( 1.00 -0.4762) ( 1.00 -0.4540) + ( 1.00 -0.4447) ( 1.00 -0.4354) ( 1.00 -0.4262) ( 1.00 -0.3764) + ( 1.00 -0.3569) ( 1.00 -0.3343) ( 0.00 -0.2053) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :25...35 ( 1.00 -0.5114) ( 1.00 -0.4953) ( 1.00 -0.4845) ( 1.00 -0.4663) + ( 1.00 -0.4526) ( 1.00 -0.4434) ( 1.00 -0.4339) ( 1.00 -0.4127) + ( 1.00 -0.3613) ( 1.00 -0.3532) ( 0.00 -0.3133) + + Spin polar: 1 (Spin_A minus Spin_B electrons) + + CYCLE 10 + d-Pmat mean: 0.14E-04 + imax= 35: 0.61E-04 + d-Pmat mean: 0.90E-05 + imax= 30: 0.31E-04 + ***** SPIN 1 ***** + orbitals (Q,E): + --------------- + A :26...36 ( 1.00 -0.4979) ( 1.00 -0.4863) ( 1.00 -0.4762) ( 1.00 -0.4540) + ( 1.00 -0.4447) ( 1.00 -0.4354) ( 1.00 -0.4262) ( 1.00 -0.3764) + ( 1.00 -0.3569) ( 1.00 -0.3343) ( 0.00 -0.2053) + ***** SPIN 2 ***** + orbitals (Q,E): + --------------- + A :25...35 ( 1.00 -0.5114) ( 1.00 -0.4953) ( 1.00 -0.4845) ( 1.00 -0.4663) + ( 1.00 -0.4526) ( 1.00 -0.4434) ( 1.00 -0.4339) ( 1.00 -0.4127) + ( 1.00 -0.3613) ( 1.00 -0.3532) ( 0.00 -0.3133) + + Spin polar: 1 (Spin_A minus Spin_B electrons) diff --git a/regressionfiles.txt b/regressionfiles.txt index abe0073..85e6241 100644 --- a/regressionfiles.txt +++ b/regressionfiles.txt @@ -25,6 +25,13 @@ ADF/ADF2006.01/HgMeBr_zso_orig.out ADF/ADF2009.01/JOCRUP-sp3-adf09.out ADF/ADF2013.01/dvb_gopt_b_fullscf.adfout ADF/ADF2013.01/dvb_gopt_b_unconverged.adfout +ADF/ADF2013.01/stopiter_MoOCl4-sp.adfout +ADF/ADF2013.01/stopiter_dvb_sp.adfout +ADF/ADF2013.01/stopiter_dvb_sp_b.adfout +ADF/ADF2013.01/stopiter_dvb_sp_c.adfout +ADF/ADF2013.01/stopiter_dvb_sp_d.adfout +ADF/ADF2013.01/stopiter_dvb_un_sp.adfout +ADF/ADF2013.01/stopiter_dvb_un_sp_c.adfout ADF/ADF2014.01/dvb_gopt_b_fullscf.out DALTON/DALTON-2013/C_bigbasis.aug-cc-pCVQZ.out DALTON/DALTON-2013/b3lyp_energy_dvb_sp_nosym.out From a72a5186fbaa40ef5ee4b8eb5aff806a1f4183be Mon Sep 17 00:00:00 2001 From: Eric Berquist Date: Sat, 26 Mar 2016 19:14:50 -0400 Subject: [PATCH 4/5] Add explicit tests for StopIteration during SCF. ADF tests are currently broken due to the parser. --- regression.py | 101 ++++++++++++++++++++++++++++++++++++++++++++ regressionfiles.txt | 2 +- 2 files changed, 102 insertions(+), 1 deletion(-) diff --git a/regression.py b/regression.py index 84bb395..ef4544d 100644 --- a/regression.py +++ b/regression.py @@ -89,6 +89,45 @@ def testADF_ADF2013_01_dvb_gopt_b_unconverged_adfout(logfile): """An unconverged geometry optimization to test for empty optdone (see #103 for details).""" assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone +# def testADF_ADF2013_01_stopiter_dvb_sp_adfout(logfile): +# """Check to ensure that an incomplete SCF is handled correctly.""" +# assert len(logfile.data.scfvalues[0]) == 10 + +def testADF_ADF2013_01_stopiter_dvb_sp_b_adfout(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + # Why is this not 3? + assert len(logfile.data.scfvalues[0]) == 2 + +# def testADF_ADF2013_01_stopiter_dvb_sp_c_adfout(logfile): +# """Check to ensure that an incomplete SCF is handled correctly.""" +# assert len(logfile.data.scfvalues[0]) == 6 + +# def testADF_ADF2013_01_stopiter_dvb_sp_d_adfout(logfile): +# """Check to ensure that an incomplete SCF is handled correctly.""" +# assert len(logfile.data.scfvalues[0]) == 7 + +# def testADF_ADF2013_01_stopiter_dvb_un_sp_adfout(logfile): +# """Check to ensure that an incomplete SCF is handled correctly.""" +# assert len(logfile.data.scfvalues[0]) == 7 + +# def testADF_ADF2013_01_stopiter_dvb_un_sp_c_adfout(logfile): +# """Check to ensure that an incomplete SCF is handled correctly.""" +# assert len(logfile.data.scfvalues[0]) == 10 + +# def testADF_ADF2013_01_stopiter_MoOCl4_sp_adfout(logfile): +# """Check to ensure that an incomplete SCF is handled correctly.""" +# assert len(logfile.data.scfvalues[0]) == 11 + +# DALTON # + +def testDALTON_DALTON_2015_stopiter_dalton_dft_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 8 + +def testDALTON_DALTON_2015_stopiter_dalton_hf_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 5 + # Firefly # def testGAMESS_Firefly8_0_dvb_gopt_a_unconverged_out(logfile): @@ -99,6 +138,10 @@ def testGAMESS_Firefly8_0_h2o_log(logfile): """Check that molecular orbitals are parsed correctly (cclib/cclib#208).""" assert logfile.data.mocoeffs[0][0][0] == -0.994216 +def testGAMESS_Firefly8_0_stopiter_firefly_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 6 + # GAMESS # def testGAMESS_GAMESS_US2008_N2_UMP2_out(logfile): @@ -129,6 +172,10 @@ def testGAMESS_GAMESS_US2012_dvb_gopt_a_unconverged_out(logfile): """An unconverged geometry optimization to test for empty optdone (see #103 for details).""" assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone +def testGAMESS_GAMESS_US2012_stopiter_gamess_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 10 + def testGAMESS_GAMESS_US2013_N_UHF_out(logfile): """An UHF job that has an LZ value analysis between the alpha and beta orbitals.""" assert len(logfile.data.moenergies) == 2 @@ -153,6 +200,14 @@ def testGAMESS_WinGAMESS_dvb_td_trplet_2007_03_24_r1_out(logfile): def testGAMESS_UK_GAMESS_UK8_0_dvb_gopt_hf_unconverged_out(logfile): assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone +def testGAMESS_UK_GAMESS_UK8_0_stopiter_gamessuk_dft_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 7 + +def testGAMESS_UK_GAMESS_UK8_0_stopiter_gamessuk_hf_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 5 + # Gaussian # def testGaussian_Gaussian98_C_bigmult_log(logfile): @@ -326,6 +381,9 @@ def testGaussian_Gaussian09_benzene_freq_log(logfile): """Check that default precision vib displacements are parsed correctly.""" assert abs(logfile.data.vibdisps[0,0,2] - (-0.04)) < 0.00001 +def testGaussian_Gaussian09_stopiter_gaussian_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 4 # Jaguar # @@ -334,6 +392,14 @@ def testGaussian_Gaussian09_benzene_freq_log(logfile): #def testJaguarX.X_dvb_gopt_unconverged: # assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone +def testJaguar_Jaguar8_3_stopiter_jaguar_dft_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 4 + +def testJaguar_Jaguar8_3_stopiter_jaguar_hf_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 3 + # Molpro # def testMolpro_Molpro2008_ch2o_molpro_casscf_out(logfile): @@ -361,6 +427,14 @@ def testMolpro_Molpro2012_dvb_gopt_unconverged_out(logfile): """An unconverged geometry optimization to test for empty optdone (see #103 for details).""" assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone +def testMolpro_Molpro2012_stopiter_molpro_dft_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 6 + +def testMolpro_Molpro2012_stopiter_molpro_hf_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 6 + # NWChem # def testNWChem_NWChem6_0_dvb_gopt_hf_unconverged_out(logfile): @@ -400,6 +474,14 @@ def testNWChem_NWChem6_0_hydrogen_atom_UHF_cc_pVDZ_out(logfile): assert logfile.data.homos[0] == 0 assert logfile.data.homos[1] == 0 +def testNWChem_NWChem6_5_stopiter_nwchem_dft_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 3 + +def testNWChem_NWChem6_5_stopiter_nwchem_hf_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 2 + # ORCA # def testORCA_ORCA2_8_co_cosmo_out(logfile): @@ -429,6 +511,14 @@ def testORCA_ORCA3_0_dvb_gopt_unconverged_out(logfile): """An unconverged geometry optimization to test for empty optdone (see #103 for details).""" assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone +def testORCA_ORCA3_0_stopiter_orca_scf_compact_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 1 + +def testORCA_ORCA3_0_stopiter_orca_scf_large_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 9 + # PSI # def testPsi_Psi3_water_psi3_log(logfile): @@ -443,6 +533,14 @@ def testPsi_Psi4_dvb_gopt_hf_unconverged_out(logfile): """An unconverged geometry optimization to test for empty optdone (see #103 for details).""" assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone +def testPsi_Psi4_stopiter_psi_dft_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 7 + +def testPsi_Psi4_stopiter_psi_hf_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 6 + # Q-Chem # def testQChem_QChem4_2_CH3___Na__RS_out(logfile): @@ -789,6 +887,9 @@ def testQChem_QChem4_2_read_molecule_out(logfile): # exactly fragment calculations. assert len(logfile.data.scfenergies) == 2 +def testQChem_QChem4_2_stopiter_qchem_out(logfile): + """Check to ensure that an incomplete SCF is handled correctly.""" + assert len(logfile.data.scfvalues[0]) == 7 # These regression tests are for logfiles that are not to be parsed # for some reason, and the function should start with 'testnoparse'. diff --git a/regressionfiles.txt b/regressionfiles.txt index 85e6241..df498d6 100644 --- a/regressionfiles.txt +++ b/regressionfiles.txt @@ -25,13 +25,13 @@ ADF/ADF2006.01/HgMeBr_zso_orig.out ADF/ADF2009.01/JOCRUP-sp3-adf09.out ADF/ADF2013.01/dvb_gopt_b_fullscf.adfout ADF/ADF2013.01/dvb_gopt_b_unconverged.adfout -ADF/ADF2013.01/stopiter_MoOCl4-sp.adfout ADF/ADF2013.01/stopiter_dvb_sp.adfout ADF/ADF2013.01/stopiter_dvb_sp_b.adfout ADF/ADF2013.01/stopiter_dvb_sp_c.adfout ADF/ADF2013.01/stopiter_dvb_sp_d.adfout ADF/ADF2013.01/stopiter_dvb_un_sp.adfout ADF/ADF2013.01/stopiter_dvb_un_sp_c.adfout +ADF/ADF2013.01/stopiter_MoOCl4-sp.adfout ADF/ADF2014.01/dvb_gopt_b_fullscf.out DALTON/DALTON-2013/C_bigbasis.aug-cc-pCVQZ.out DALTON/DALTON-2013/b3lyp_energy_dvb_sp_nosym.out From 3c37ce5a1e95b2710efa58bba292e3230f92e9b7 Mon Sep 17 00:00:00 2001 From: "Karol M. Langner" Date: Mon, 18 Apr 2016 00:28:20 -0700 Subject: [PATCH 5/5] ADF: uncomment meaningless stopiter tests adn turn them into negative tests --- regression.py | 56 +++++++++++++++++++++++++++++++-------------------- 1 file changed, 34 insertions(+), 22 deletions(-) diff --git a/regression.py b/regression.py index ef4544d..d72e175 100644 --- a/regression.py +++ b/regression.py @@ -89,34 +89,46 @@ def testADF_ADF2013_01_dvb_gopt_b_unconverged_adfout(logfile): """An unconverged geometry optimization to test for empty optdone (see #103 for details).""" assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone -# def testADF_ADF2013_01_stopiter_dvb_sp_adfout(logfile): -# """Check to ensure that an incomplete SCF is handled correctly.""" -# assert len(logfile.data.scfvalues[0]) == 10 +def testADF_ADF2013_01_stopiter_dvb_sp_adfout(logfile): + """This logfile has not SCF test lines so we have no way to check what happens.""" + # This is what we would have checked: + # len(logfile.data.scfvalues[0]) == 10 + assert not hasattr(logfile.data, "scfvalues") def testADF_ADF2013_01_stopiter_dvb_sp_b_adfout(logfile): """Check to ensure that an incomplete SCF is handled correctly.""" # Why is this not 3? assert len(logfile.data.scfvalues[0]) == 2 -# def testADF_ADF2013_01_stopiter_dvb_sp_c_adfout(logfile): -# """Check to ensure that an incomplete SCF is handled correctly.""" -# assert len(logfile.data.scfvalues[0]) == 6 - -# def testADF_ADF2013_01_stopiter_dvb_sp_d_adfout(logfile): -# """Check to ensure that an incomplete SCF is handled correctly.""" -# assert len(logfile.data.scfvalues[0]) == 7 - -# def testADF_ADF2013_01_stopiter_dvb_un_sp_adfout(logfile): -# """Check to ensure that an incomplete SCF is handled correctly.""" -# assert len(logfile.data.scfvalues[0]) == 7 - -# def testADF_ADF2013_01_stopiter_dvb_un_sp_c_adfout(logfile): -# """Check to ensure that an incomplete SCF is handled correctly.""" -# assert len(logfile.data.scfvalues[0]) == 10 - -# def testADF_ADF2013_01_stopiter_MoOCl4_sp_adfout(logfile): -# """Check to ensure that an incomplete SCF is handled correctly.""" -# assert len(logfile.data.scfvalues[0]) == 11 +def testADF_ADF2013_01_stopiter_dvb_sp_c_adfout(logfile): + """This logfile has not SCF test lines so we have no way to check what happens.""" + # This is what we would have checked: + # len(logfile.data.scfvalues[0]) == 6 + assert not hasattr(logfile.data, "scfvalues") + +def testADF_ADF2013_01_stopiter_dvb_sp_d_adfout(logfile): + """This logfile has not SCF test lines so we have no way to check what happens.""" + # This is what we would have checked: + # len(logfile.data.scfvalues[0]) == 7 + assert not hasattr(logfile.data, "scfvalues") + +def testADF_ADF2013_01_stopiter_dvb_un_sp_adfout(logfile): + """This logfile has not SCF test lines so we have no way to check what happens.""" + # This is what we would have checked: + # len(logfile.data.scfvalues[0]) == 7 + assert not hasattr(logfile.data, "scfvalues") + +def testADF_ADF2013_01_stopiter_dvb_un_sp_c_adfout(logfile): + """This logfile has not SCF test lines so we have no way to check what happens.""" + # This is what we would have checked: + # len(logfile.data.scfvalues[0]) == 10 + assert not hasattr(logfile.data, "scfvalues") + +def testADF_ADF2013_01_stopiter_MoOCl4_sp_adfout(logfile): + """This logfile has not SCF test lines so we have no way to check what happens.""" + # This is what we would have checked: + # len(logfile.data.scfvalues[0]) == 11 + assert not hasattr(logfile.data, "scfvalues") # DALTON #