************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- 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, 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, 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. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), 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, UiT The Arctic U. of Norway, Norway (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) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) 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) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) 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) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) 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 frequency 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) : Wed Jan 22 23:27:33 2020 Host name : nazare095.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.500 ******************************************************************* *********** 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) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" 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: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.75000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 24.017718 0.000000 1.000000 0.000000 IC 24.017718 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 21041.92 MHz ( 0.701883 cm-1) @ Nuclear repulsion energy : 14.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-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 ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 3.46 seconds Total CPU time used in HERMIT: 3.77 seconds Total wall time used in HERMIT: 1.01 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.668002 -1.105505 -0.551277 Huckel EHT eigenvalues for symmetry : 2 -0.557398 Huckel EHT eigenvalues for symmetry : 3 -0.557398 Huckel EHT eigenvalues for symmetry : 5 -15.668055 -0.894753 -0.390008 Huckel EHT eigenvalues for symmetry : 6 -0.460002 Huckel EHT eigenvalues for symmetry : 7 -0.460002 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 23:27:34 2020 Host name : nazare095.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ 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 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 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-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -108.371214233 1.35D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008519 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.448244436 2.36D-01 -7.70D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012115 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.451483354 5.83D-02 -3.24D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011039 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.451860338 1.13D-02 -3.77D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010747 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.451877446 1.82D-03 -1.71D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010661 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.451877825 3.54D-04 -3.79D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010669 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.451877838 8.60D-05 -1.26D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010664 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.451877838 8.50D-06 -7.42D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010665 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.451877838 9.69D-07 -1.06D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.451877838276 9.69D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.82593279 -1.13262030 -0.51830673 0.26221184 0.42993201 0.80204377 1.14747004 1.16981628 1.46841189 2.40428761 2.45744670 2.92473130 2.98658355 3.20471645 3.75519171 6.64794904 6.98567216 7.01335603 7.10781562 8.60300207 8.65895865 8.88980332 8.96411727 2 B3u -0.43109236 0.38384941 0.81921570 1.34779591 2.44409638 2.60427793 3.06793132 3.14326165 6.82372871 7.08731424 8.57422955 8.70008076 8.70517414 9.12005096 10.78369532 25.82712546 3 B2u -0.43109236 0.38384941 0.81921570 1.34779591 2.44409638 2.60427793 3.06793132 3.14326165 6.82372871 7.08731424 8.57422955 8.70008076 8.70517414 9.12005096 10.78369532 25.82712546 4 B1g 0.80204377 2.45744670 2.92473130 6.98567216 7.10781562 8.65895865 8.88980332 10.57412310 5 B1u -15.82555480 -0.96003151 0.06955830 0.33764567 0.54865571 0.98543416 1.22416154 1.38269363 2.10757616 2.87941088 3.03564126 3.07545398 3.17626172 3.69707477 4.55206227 6.69943554 7.11183620 7.27882416 7.67238684 8.72188748 8.88710586 9.15259367 6 B2g -0.07585272 0.45064209 1.25959470 1.47864743 2.69297475 3.08503930 3.20165038 3.62406910 7.14312507 7.53651087 8.60289204 8.75249449 9.40359002 9.46674649 12.02169591 25.95684187 7 B3g -0.07585272 0.45064209 1.25959470 1.47864743 2.69297475 3.08503930 3.20165038 3.62406910 7.14312507 7.53651087 8.60289204 8.75249449 9.40359002 9.46674649 12.02169591 25.95684187 8 Au 0.98543416 2.87941088 3.07545398 7.11183620 7.27882416 8.88710586 9.15259367 10.92192103 E(LUMO) : -0.07585272 au (symmetry 7) - E(HOMO) : -0.43109236 au (symmetry 2) ------------------------------------------ gap : 0.35523963 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.748 0.365 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.451877838276 @ Nuclear repulsion: 14.000000000000 @ Electronic energy: -122.451877838276 @ Final gradient norm: 0.000000968652 Date and time (Linux) : Wed Jan 22 23:27:34 2020 Host name : nazare095.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7086 -0.0047 0.0029 0.0906 -0.0212 -0.0000 -0.2355 2 N :s 0.0041 0.6693 0.1565 0.0794 -0.0584 -0.0000 -1.4546 3 N :s 0.0016 0.0065 0.0028 -0.7810 0.1674 -0.0000 2.0097 4 N :s -0.0060 -0.0012 -0.0013 -0.2641 0.1145 0.0000 -1.8406 5 N :s -0.0025 -0.0397 0.0650 3.2499 -0.4282 0.0000 -3.5665 6 N :pz -0.0078 -0.0674 0.6492 -0.0745 -0.2612 -0.0000 -0.0566 7 N :pz 0.0043 0.0015 -0.0090 0.1275 0.9109 -0.0000 -0.3127 8 N :pz 0.0048 -0.0058 -0.0022 -0.5751 -3.9317 0.0000 1.4105 9 N :pz 0.0018 0.0059 0.0012 0.2524 1.4566 -0.0000 -0.1549 10 N :dxx -0.0007 0.0018 0.0007 -0.0288 0.0021 0.0825 0.0642 11 N :dyy -0.0007 0.0018 0.0007 -0.0288 0.0021 -0.0825 0.0642 12 N :dzz -0.0008 0.0022 -0.0010 -0.0327 0.0177 0.0000 0.0790 13 N :dxx 0.0021 -0.0053 0.0016 -0.0598 0.0278 -0.3723 0.1703 14 N :dyy 0.0021 -0.0053 0.0016 -0.0598 0.0278 0.3723 0.1703 15 N :dzz 0.0027 0.0000 -0.0069 -0.0449 -0.0324 -0.0000 0.1072 16 N :dxx 0.0005 -0.0011 -0.0004 -0.5745 0.1202 0.3761 1.2067 17 N :dyy 0.0005 -0.0011 -0.0004 -0.5745 0.1202 -0.3761 1.2067 18 N :dzz 0.0004 0.0063 -0.0161 -0.5853 0.1616 -0.0000 1.2391 19 N :fxxz -0.0002 -0.0000 0.0002 0.0036 0.0247 0.0004 -0.0083 20 N :fyyz -0.0002 -0.0000 0.0002 0.0036 0.0247 -0.0004 -0.0083 21 N :fzzz -0.0002 -0.0001 0.0002 0.0037 0.0242 0.0000 -0.0084 22 N :fxxz -0.0002 0.0010 -0.0007 0.0613 0.4192 -0.0063 -0.1545 23 N :fyyz -0.0002 0.0010 -0.0007 0.0613 0.4192 0.0063 -0.1545 24 N :fzzz -0.0002 -0.0006 0.0013 0.0613 0.4218 0.0000 -0.1431 25 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0003 0.0349 0.0199 26 N :g500 -0.0004 0.0010 0.0000 -0.0167 0.0006 0.0000 0.0399 27 N :g500 -0.0004 0.0007 0.0003 -0.0173 0.0042 0.0349 0.0436 28 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0003 -0.0349 0.0199 29 N :g500 -0.0004 0.0007 0.0003 -0.0173 0.0042 -0.0349 0.0436 30 N :g500 -0.0002 0.0004 -0.0000 -0.0098 0.0069 0.0000 0.0250 Orbital 8 9 10 11 12 13 1 N :s -0.0524 0.0292 -0.0950 -0.0000 -0.0000 0.4007 2 N :s -0.1901 0.2193 -0.0943 -0.0000 -0.0000 0.9444 3 N :s 0.4699 -0.2477 1.3447 0.0000 0.0000 -4.9377 4 N :s 0.1187 0.3029 -2.2833 -0.0000 0.0000 7.5982 5 N :s -1.4620 0.1971 -0.5734 -0.0000 0.0000 2.9319 6 N :pz -0.0890 -0.8297 -0.4207 -0.0000 -0.0000 -0.2402 7 N :pz 0.7413 -2.4620 0.5709 0.0000 -0.0000 0.4468 8 N :pz -3.1838 9.9166 -2.2431 -0.0000 0.0000 -2.0815 9 N :pz 0.8695 -0.9786 0.2174 0.0000 -0.0000 0.1840 10 N :dxx 0.0534 0.0011 -0.0137 0.0016 0.1807 -0.1717 11 N :dyy 0.0534 0.0011 -0.0137 -0.0016 -0.1807 -0.1717 12 N :dzz -0.0545 -0.0298 0.1436 0.0000 0.0000 -0.1319 13 N :dxx -0.1086 -0.0657 0.4587 -0.0264 -1.2719 -0.2613 14 N :dyy -0.1086 -0.0657 0.4587 0.0264 1.2719 -0.2613 15 N :dzz 0.3092 0.1032 -0.6056 -0.0000 0.0000 -0.5659 16 N :dxx 0.6277 -0.1302 0.1881 -0.0294 0.2950 -1.3929 17 N :dyy 0.6277 -0.1302 0.1881 0.0294 -0.2950 -1.3929 18 N :dzz -0.1260 -0.1394 0.5607 0.0000 0.0000 -1.3022 19 N :fxxz 0.0158 -0.0604 0.0298 0.0390 -0.0021 0.0234 20 N :fyyz 0.0158 -0.0604 0.0298 -0.0390 0.0021 0.0234 21 N :fzzz 0.0206 -0.0591 0.0153 0.0000 0.0000 0.0147 22 N :fxxz 0.3482 -1.0999 0.2103 -0.3533 0.0271 0.2549 23 N :fyyz 0.3482 -1.0999 0.2103 0.3533 -0.0271 0.2549 24 N :fzzz 0.3212 -1.1362 0.4567 0.0000 -0.0000 0.3466 25 N :g500 0.0188 0.0012 -0.0104 0.0006 0.0869 -0.0571 26 N :g500 0.0377 0.0023 -0.0208 0.0000 0.0000 -0.1142 27 N :g500 -0.0045 -0.0064 0.0447 0.0055 0.0861 -0.0938 28 N :g500 0.0188 0.0012 -0.0104 -0.0006 -0.0869 -0.0571 29 N :g500 -0.0045 -0.0064 0.0447 -0.0055 -0.0861 -0.0938 30 N :g500 -0.0211 -0.0129 0.0581 0.0000 0.0000 -0.0397 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6246 -0.3893 -0.1531 -0.7893 -0.0481 -0.0000 0.2968 2 N :px 0.0080 0.8198 -0.0219 -2.3177 0.4144 -0.0000 -0.9092 3 N :px -0.0743 -3.5747 0.0913 9.5302 -1.7612 0.0000 3.9271 4 N :px 0.0720 1.2259 -0.0131 -0.8237 0.2094 -0.0000 -0.3452 5 N :dxz -0.0030 0.0145 -0.1388 0.0187 0.1722 -0.0000 0.3041 6 N :dxz -0.0001 -0.0665 0.5958 -0.0856 -1.0429 0.0000 -2.2128 7 N :dxz -0.0240 0.0505 -0.6715 0.1150 0.2757 0.0000 0.5340 8 N :fxxx 0.0008 0.0219 -0.0014 -0.0558 0.0217 0.0159 -0.0328 9 N :fxyy 0.0008 0.0219 -0.0014 -0.0558 0.0217 -0.0478 -0.0328 10 N :fxzz 0.0006 0.0216 0.0029 -0.0555 -0.0262 -0.0000 -0.0256 11 N :fxxx 0.0075 0.3838 -0.0080 -1.0632 0.1224 -0.1510 -0.5222 12 N :fxyy 0.0075 0.3838 -0.0080 -1.0632 0.1224 0.4529 -0.5222 13 N :fxzz 0.0111 0.3868 -0.0235 -1.0673 0.6244 -0.0000 -0.6622 14 N :g500 -0.0005 0.0062 -0.0579 0.0074 0.0820 0.0009 0.1495 15 N :g500 -0.0005 0.0062 -0.0579 0.0074 0.0820 -0.0026 0.1495 16 N :g500 -0.0008 0.0059 -0.0564 0.0086 0.0752 -0.0000 0.1442 Orbital 8 9 10 11 1 N :px 0.6596 0.2927 0.0000 -4.1681 2 N :px -1.9069 -0.2016 0.0000 0.6062 3 N :px 8.4459 0.1858 -0.0000 5.3477 4 N :px -0.7616 -0.0856 -0.0000 0.8338 5 N :dxz -0.1273 0.4030 0.0000 -0.0705 6 N :dxz 0.8943 -1.7018 -0.0000 0.2456 7 N :dxz -0.1781 0.1135 0.0000 -0.0184 8 N :fxxx -0.0710 -0.0012 -0.0014 0.1192 9 N :fxyy -0.0710 -0.0012 0.0043 0.1192 10 N :fxzz -0.0793 -0.0187 -0.0000 0.1880 11 N :fxxx -1.2453 -0.0331 -0.0013 -0.5165 12 N :fxyy -1.2453 -0.0331 0.0038 -0.5165 13 N :fxzz -1.1312 -0.0782 0.0000 -0.5376 14 N :g500 -0.0638 0.3386 -0.1441 -0.0110 15 N :g500 -0.0638 0.3386 0.4324 -0.0110 16 N :g500 -0.0543 -0.0279 0.0000 -0.0409 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6246 -0.3893 -0.1531 -0.7893 -0.0481 -0.0000 0.2968 2 N :py 0.0080 0.8198 -0.0219 -2.3177 0.4144 -0.0000 -0.9092 3 N :py -0.0743 -3.5747 0.0913 9.5302 -1.7612 0.0000 3.9271 4 N :py 0.0720 1.2259 -0.0131 -0.8237 0.2094 -0.0000 -0.3452 5 N :dyz -0.0030 0.0145 -0.1388 0.0187 0.1722 -0.0000 0.3041 6 N :dyz -0.0001 -0.0665 0.5958 -0.0856 -1.0429 0.0000 -2.2128 7 N :dyz -0.0240 0.0505 -0.6715 0.1150 0.2757 0.0000 0.5340 8 N :fxxy 0.0008 0.0219 -0.0014 -0.0558 0.0217 -0.0478 -0.0328 9 N :fyyy 0.0008 0.0219 -0.0014 -0.0558 0.0217 0.0159 -0.0328 10 N :fyzz 0.0006 0.0216 0.0029 -0.0555 -0.0262 -0.0000 -0.0256 11 N :fxxy 0.0075 0.3838 -0.0080 -1.0632 0.1224 0.4529 -0.5222 12 N :fyyy 0.0075 0.3838 -0.0080 -1.0632 0.1224 -0.1510 -0.5222 13 N :fyzz 0.0111 0.3868 -0.0235 -1.0673 0.6244 -0.0000 -0.6622 14 N :g500 -0.0005 0.0062 -0.0579 0.0074 0.0820 -0.0026 0.1495 15 N :g500 -0.0005 0.0062 -0.0579 0.0074 0.0820 0.0009 0.1495 16 N :g500 -0.0008 0.0059 -0.0564 0.0086 0.0752 0.0000 0.1442 Orbital 8 9 10 11 1 N :py 0.6596 0.2927 0.0000 -4.1681 2 N :py -1.9069 -0.2016 0.0000 0.6062 3 N :py 8.4459 0.1858 -0.0000 5.3477 4 N :py -0.7616 -0.0856 -0.0000 0.8338 5 N :dyz -0.1273 0.4030 0.0000 -0.0705 6 N :dyz 0.8943 -1.7018 -0.0000 0.2456 7 N :dyz -0.1781 0.1135 0.0000 -0.0184 8 N :fxxy -0.0710 -0.0012 0.0043 0.1192 9 N :fyyy -0.0710 -0.0012 -0.0014 0.1192 10 N :fyzz -0.0793 -0.0187 -0.0000 0.1880 11 N :fxxy -1.2453 -0.0331 0.0038 -0.5165 12 N :fyyy -1.2453 -0.0331 -0.0013 -0.5165 13 N :fyzz -1.1312 -0.0782 0.0000 -0.5376 14 N :g500 -0.0638 0.3386 0.4324 -0.0110 15 N :g500 -0.0638 0.3386 -0.1441 -0.0110 16 N :g500 -0.0543 -0.0279 0.0000 -0.0409 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1651 -0.0032 -0.3614 -0.0943 0.0000 0.1003 2.4004 2 N :dxy -0.7446 0.0529 2.5438 0.4505 -0.0000 -0.3979 -8.6930 3 N :dxy 0.7523 0.0588 -0.5899 -0.0459 0.0000 0.0038 0.7051 4 N :fxyz 0.0009 -0.0781 0.0042 0.0359 -0.0000 0.8208 -0.0319 5 N :fxyz -0.0126 0.7066 -0.0542 0.0238 0.0000 -0.3419 0.0273 6 N :g500 0.0698 -0.0013 -0.1738 -0.1236 0.2041 0.0472 0.8675 7 N :g500 0.0698 -0.0013 -0.1738 -0.1236 -0.2041 0.0472 0.8675 8 N :g500 0.0698 -0.0110 -0.1721 0.4113 0.0000 0.0123 0.8804 Orbital 8 1 N :dxy -2.4244 2 N :dxy 14.4335 3 N :dxy -0.7913 5 N :fxyz -0.0107 6 N :g500 -1.5932 7 N :g500 -1.5932 8 N :g500 -1.6076 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7085 -0.0028 0.0064 0.0684 -0.0698 -0.0000 0.1915 2 N :s 0.0037 0.7214 -0.2378 0.1404 -0.1044 -0.0000 1.1368 3 N :s 0.0017 0.0168 -0.0651 -0.5979 0.7733 0.0000 -1.7430 4 N :s -0.0057 0.0030 0.0360 -0.1495 1.5040 -0.0000 1.3999 5 N :s -0.0028 -0.0334 -0.1974 2.2161 -8.2410 0.0000 3.2429 6 N :pz -0.0076 0.1311 0.6936 -0.3945 -0.1971 -0.0000 0.5242 7 N :pz 0.0047 -0.0033 0.0851 0.3828 0.6255 0.0000 0.7218 8 N :pz 0.0032 -0.0040 -0.4077 -1.7584 -2.7719 -0.0000 -3.1429 9 N :pz 0.0019 -0.0102 0.5083 1.0646 3.3669 -0.0000 0.5419 10 N :dxx -0.0006 0.0023 -0.0026 -0.0184 0.0320 0.0798 -0.0467 11 N :dyy -0.0006 0.0023 -0.0026 -0.0184 0.0320 -0.0798 -0.0467 12 N :dzz -0.0008 0.0020 -0.0037 -0.0295 0.0145 0.0000 -0.0768 13 N :dxx 0.0020 -0.0023 -0.0116 -0.0621 0.0118 -0.3536 -0.1803 14 N :dyy 0.0020 -0.0023 -0.0116 -0.0621 0.0118 0.3536 -0.1803 15 N :dzz 0.0028 -0.0053 0.0109 -0.0047 0.1330 -0.0000 -0.0320 16 N :dxx 0.0005 0.0040 -0.0306 -0.4092 0.8669 0.4263 -1.0076 17 N :dyy 0.0005 0.0040 -0.0306 -0.4092 0.8669 -0.4263 -1.0076 18 N :dzz 0.0007 0.0012 -0.0364 -0.5611 0.6704 -0.0000 -1.4792 19 N :fxxz -0.0002 0.0000 0.0032 0.0133 0.0175 -0.0013 0.0252 20 N :fyyz -0.0002 0.0000 0.0032 0.0133 0.0175 0.0013 0.0252 21 N :fzzz -0.0002 0.0001 0.0021 0.0102 0.0133 -0.0000 0.0181 22 N :fxxz -0.0000 -0.0001 0.0437 0.1813 0.2775 0.0093 0.3494 23 N :fyyz -0.0000 -0.0001 0.0437 0.1813 0.2775 -0.0093 0.3494 24 N :fzzz -0.0001 0.0003 0.0446 0.1997 0.2987 0.0000 0.3888 25 N :g500 -0.0002 0.0005 -0.0004 -0.0051 0.0106 0.0329 -0.0145 26 N :g500 -0.0004 0.0010 -0.0009 -0.0102 0.0213 0.0000 -0.0290 27 N :g500 -0.0005 0.0011 -0.0015 -0.0132 0.0170 0.0327 -0.0368 28 N :g500 -0.0002 0.0005 -0.0004 -0.0051 0.0106 -0.0329 -0.0145 29 N :g500 -0.0005 0.0011 -0.0015 -0.0132 0.0170 -0.0327 -0.0368 30 N :g500 -0.0003 0.0005 -0.0014 -0.0095 0.0028 0.0000 -0.0251 Orbital 8 9 10 11 12 1 N :s 0.1375 0.0520 0.0000 0.3356 0.0000 2 N :s 0.8192 0.3110 0.0000 0.7466 0.0000 3 N :s -1.3811 -1.0535 -0.0000 -4.5092 -0.0000 4 N :s -0.5186 1.0903 0.0000 6.6646 -0.0000 5 N :s 8.6225 0.6158 -0.0000 3.2745 -0.0000 6 N :pz -0.3808 -0.3254 0.0000 -0.3628 0.0000 7 N :pz -0.8047 -3.8005 -0.0000 0.6710 -0.0000 8 N :pz 3.5397 15.2999 0.0000 -3.2398 -0.0000 9 N :pz -2.9999 -0.1029 0.0000 0.3162 -0.0000 10 N :dxx -0.0699 0.0028 -0.0982 -0.1248 -0.1326 11 N :dyy -0.0699 0.0028 0.0982 -0.1248 0.1326 12 N :dzz 0.0031 -0.0676 -0.0000 -0.1578 -0.0000 13 N :dxx 0.0080 -0.1801 0.7066 -0.4383 0.9805 14 N :dyy 0.0080 -0.1801 -0.7066 -0.4383 -0.9805 15 N :dzz -0.2976 0.1102 0.0000 -0.1386 0.0000 16 N :dxx -1.5032 -0.3404 -0.1524 -1.2766 -0.3203 17 N :dyy -1.5032 -0.3404 0.1524 -1.2766 0.3203 18 N :dzz -0.3954 -1.8539 0.0000 -1.5314 0.0000 19 N :fxxz -0.0256 -0.0822 0.0280 0.0378 -0.0205 20 N :fyyz -0.0256 -0.0822 -0.0280 0.0378 0.0205 21 N :fzzz -0.0164 -0.0682 -0.0000 0.0329 0.0000 22 N :fxxz -0.3719 -1.5536 -0.3140 0.5063 0.2422 23 N :fyyz -0.3719 -1.5536 0.3140 0.5063 -0.2422 24 N :fzzz -0.4130 -1.6620 -0.0000 0.5515 0.0000 25 N :g500 -0.0224 -0.0009 -0.0465 -0.0393 -0.0632 26 N :g500 -0.0449 -0.0017 -0.0000 -0.0787 -0.0000 27 N :g500 -0.0280 -0.0273 -0.0518 -0.0926 -0.0586 28 N :g500 -0.0224 -0.0009 0.0465 -0.0393 0.0632 29 N :g500 -0.0280 -0.0273 0.0518 -0.0926 0.0586 30 N :g500 0.0008 -0.0228 -0.0000 -0.0548 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6780 -0.3899 -0.2182 -0.7237 0.0000 0.1224 -0.7477 2 N :px 0.0414 0.9114 -0.6796 -2.5474 -0.0000 -0.0110 2.4774 3 N :px -0.2127 -3.9394 2.8519 10.3705 0.0000 0.0510 -10.6882 4 N :px 0.1869 1.7718 -0.8788 -1.0576 0.0000 0.2209 1.1497 5 N :dxz 0.0003 -0.0020 0.1468 -0.0500 -0.0000 -0.2316 -0.0215 6 N :dxz 0.0041 0.0228 -0.6321 0.2383 0.0000 1.9196 0.1877 7 N :dxz 0.0117 -0.0106 1.1049 -0.3747 -0.0000 -0.7252 -0.0127 8 N :fxxx 0.0015 0.0234 -0.0163 -0.0594 0.0153 -0.0053 0.0854 9 N :fxyy 0.0015 0.0234 -0.0163 -0.0594 -0.0459 -0.0053 0.0854 10 N :fxzz 0.0012 0.0230 -0.0162 -0.0573 -0.0000 0.0070 0.0866 11 N :fxxx 0.0232 0.4193 -0.3121 -1.1463 -0.1531 0.0013 1.4989 12 N :fxyy 0.0232 0.4193 -0.3121 -1.1463 0.4593 0.0013 1.4989 13 N :fxzz 0.0211 0.4194 -0.2960 -1.1638 -0.0000 -0.1780 1.4642 14 N :g500 -0.0000 -0.0013 0.0555 -0.0200 -0.0006 -0.1030 -0.0118 15 N :g500 -0.0000 -0.0013 0.0555 -0.0200 0.0019 -0.1030 -0.0118 16 N :g500 0.0001 -0.0010 0.0571 -0.0218 -0.0000 -0.1154 -0.0074 Orbital 8 9 10 1 N :px 0.0424 -0.0000 0.5112 2 N :px 0.6691 0.0000 -0.0935 3 N :px -2.5908 0.0000 -0.7482 4 N :px -0.1074 -0.0000 -0.1681 5 N :dxz 0.1089 0.0000 0.3903 6 N :dxz -0.8501 -0.0000 -1.7893 7 N :dxz 0.9806 0.0000 0.3103 8 N :fxxx 0.0029 0.0035 0.0301 9 N :fxyy 0.0029 -0.0105 0.0301 10 N :fxzz 0.0541 0.0000 -0.1401 11 N :fxxx 0.4444 0.0001 0.0740 12 N :fxyy 0.4444 -0.0003 0.0740 13 N :fxzz -0.3055 -0.0000 0.0260 14 N :g500 0.0524 -0.1445 0.0267 15 N :g500 0.0524 0.4335 0.0267 16 N :g500 0.0297 0.0000 0.3930 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6780 -0.3899 -0.2182 -0.7237 0.0000 0.1224 -0.7477 2 N :py 0.0414 0.9114 -0.6796 -2.5474 -0.0000 -0.0110 2.4774 3 N :py -0.2127 -3.9394 2.8519 10.3705 0.0000 0.0510 -10.6882 4 N :py 0.1869 1.7718 -0.8788 -1.0576 0.0000 0.2209 1.1497 5 N :dyz 0.0003 -0.0020 0.1468 -0.0500 -0.0000 -0.2316 -0.0215 6 N :dyz 0.0041 0.0228 -0.6321 0.2383 0.0000 1.9196 0.1877 7 N :dyz 0.0117 -0.0106 1.1049 -0.3747 -0.0000 -0.7252 -0.0127 8 N :fxxy 0.0015 0.0234 -0.0163 -0.0594 -0.0459 -0.0053 0.0854 9 N :fyyy 0.0015 0.0234 -0.0163 -0.0594 0.0153 -0.0053 0.0854 10 N :fyzz 0.0012 0.0230 -0.0162 -0.0573 -0.0000 0.0070 0.0866 11 N :fxxy 0.0232 0.4193 -0.3121 -1.1463 0.4593 0.0013 1.4989 12 N :fyyy 0.0232 0.4193 -0.3121 -1.1463 -0.1531 0.0013 1.4989 13 N :fyzz 0.0211 0.4194 -0.2960 -1.1638 -0.0000 -0.1780 1.4642 14 N :g500 -0.0000 -0.0013 0.0555 -0.0200 0.0019 -0.1030 -0.0118 15 N :g500 -0.0000 -0.0013 0.0555 -0.0200 -0.0006 -0.1030 -0.0118 16 N :g500 0.0001 -0.0010 0.0571 -0.0218 -0.0000 -0.1154 -0.0074 Orbital 8 9 10 1 N :py 0.0424 -0.0000 0.5112 2 N :py 0.6691 0.0000 -0.0935 3 N :py -2.5908 0.0000 -0.7482 4 N :py -0.1074 -0.0000 -0.1681 5 N :dyz 0.1089 0.0000 0.3903 6 N :dyz -0.8501 -0.0000 -1.7893 7 N :dyz 0.9806 0.0000 0.3103 8 N :fxxy 0.0029 -0.0105 0.0301 9 N :fyyy 0.0029 0.0035 0.0301 10 N :fyzz 0.0541 -0.0000 -0.1401 11 N :fxxy 0.4444 -0.0003 0.0740 12 N :fyyy 0.4444 0.0001 0.0740 13 N :fyzz -0.3055 -0.0000 0.0260 14 N :g500 0.0524 0.4335 0.0267 15 N :g500 0.0524 -0.1445 0.0267 16 N :g500 0.0297 0.0000 0.3930 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1597 0.1965 -0.2651 0.0000 0.0366 0.7592 1.9127 2 N :dxy -0.7072 -1.4131 1.9609 -0.0000 -0.2151 -2.6116 -6.1246 3 N :dxy 0.8527 0.3049 -0.6405 0.0000 0.0494 0.1997 0.6621 4 N :fxyz -0.0026 -0.0560 -0.0409 -0.0000 -0.0816 -0.7900 0.2931 5 N :fxyz 0.0185 0.6281 0.4843 0.0000 -0.0169 0.4062 -0.1828 6 N :g500 0.0657 0.0929 -0.1263 0.2041 -0.0558 0.2680 0.5807 7 N :g500 0.0657 0.0929 -0.1263 -0.2041 -0.0558 0.2680 0.5807 8 N :g500 0.0655 0.1037 -0.1171 0.0000 0.4851 0.2028 0.6074 Orbital 8 1 N :dxy -2.9100 2 N :dxy 16.2907 3 N :dxy -1.0557 4 N :fxyz -0.0358 5 N :fxyz 0.0457 6 N :g500 -1.7776 7 N :g500 -1.7776 8 N :g500 -1.7724 Total CPU time used in SIRIUS : 0.77 seconds Total wall time used in SIRIUS : 0.39 seconds Date and time (Linux) : Wed Jan 22 23:27:34 2020 Host name : nazare095.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -109.3101343934788900 Iter. 1: Coupled cluster CC2 energy : -109.3023508381497066 Iter. 2: Coupled cluster CC2 energy : -109.3753406270986943 Iter. 3: Coupled cluster CC2 energy : -109.4064570058286421 Iter. 4: Coupled cluster CC2 energy : -109.4083515188191598 Iter. 5: Coupled cluster CC2 energy : -109.4089924421098061 Iter. 6: Coupled cluster CC2 energy : -109.4088621995755801 Iter. 7: Coupled cluster CC2 energy : -109.4088741739627153 Iter. 8: Coupled cluster CC2 energy : -109.4088916785820658 Iter. 9: Coupled cluster CC2 energy : -109.4088877694017015 Iter. 10: Coupled cluster CC2 energy : -109.4088885990101119 Iter. 11: Coupled cluster CC2 energy : -109.4088878719169458 Iter. 12: Coupled cluster CC2 energy : -109.4088879510971992 Iter. 13: Coupled cluster CC2 energy : -109.4088879339520730 Iter. 14: Coupled cluster CC2 energy : -109.4088879463737527 Iter. 15: Coupled cluster CC2 energy : -109.4088879469464217 CC2 energy converged to within 0.10D-07 is -109.408887946946 Final 2-norm of the CC vector function: 2.24534056D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4518778383 Total MP2 energy: -109.3101343935 Total CC2 energy: -109.4088879469 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5303341450 14.4311261790 2 0.5505830636 14.9821272829 3 0.5747125378 15.6387236758 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.878553801956741 @@ 1 2 -108.858304883352758 @@ 1 3 -108.834175409166974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7338 % Double Excitation Contribution : 28.2662 % ||T1||/||T2|| : 1.5930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.242839 | | 5 5 | 1 2 | 140 | | -0.757941 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | 30794 | -0.125107 | | 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | -0.131032 | | 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | -0.142359 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.233924 | | 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | -0.142359 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | -0.233924 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.168563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.169392 Printed all double excitations greater than 0.106332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4414 % Double Excitation Contribution : 12.5586 % ||T1||/||T2|| : 2.6387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.847155 | | 5 5 | 1 2 | 140 | | 0.283760 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 58 57 | 30879 | -0.100639 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | -0.099031 | | 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | -0.099038 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.071002 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.109261 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.103425 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.103424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.187020 Printed all double excitations greater than 0.070876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.6753 % Double Excitation Contribution : 44.3247 % ||T1||/||T2|| : 1.1207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.387744 | | 2 2 | 1 1 | 82 | | 0.374828 | | 3 3 | 1 1 | 97 | | 0.374824 | | 5 5 | 1 2 | 140 | | -0.257488 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.272903 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.466473 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.272902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.149232 Printed all double excitations greater than 0.133154 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4918069693 13.3827483984 2 0.5437121754 14.7951609042 3 0.6029511840 16.4071363281 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.917080977661158 @@ 1 2 -108.865175771554561 @@ 1 3 -108.805936762932561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8412 % Double Excitation Contribution (+/-): 2.3615 % / 4.7973 % ||T1||/||T2|| : 3.6012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.308086 | | 5 5 | 1 2 | 140 | | 0.892174 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 85 29 | (+) 32768 | 0.055098 | | 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.080369 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.079750 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.102651 | | 7 5 3 1 | 1 1 1 2 | 101 29 | (+) 34248 | 0.055098 | | 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.080369 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.079750 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.102651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192708 Printed all double excitations greater than 0.053512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8124 % Double Excitation Contribution (+/-): 1.7428 % / 2.4449 % ||T1||/||T2|| : 4.7833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.203800 | | 1 1 | 1 3 | 55 | | 0.900923 | | 5 5 | 1 2 | 140 | | 0.248305 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.041213 | | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.042571 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.042571 | | 6 5 2 1 | 1 2 1 3 | 85 58 | (+) 32797 | -0.052719 | | 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 32797 | -0.052599 | | 7 5 3 1 | 1 2 1 3 | 101 58 | (+) 34277 | -0.052719 | | 7 5 3 1 | 1 2 1 3 | 101 58 | (-) 34277 | -0.052599 | | 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.047513 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.056150 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.056150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195768 Printed all double excitations greater than 0.040927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8664 % Double Excitation Contribution (+/-): 18.2828 % / 1.8509 % ||T1||/||T2|| : 1.9917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.194861 | | 2 2 | 1 1 | 82 | | -0.587887 | | 3 3 | 1 1 | 97 | | -0.587887 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.408159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.178736 Printed all double excitations greater than 0.089741 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4442670301 12.0891208492 2 0.5958688222 16.2144154593 3 0.6359072548 17.3039166320 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.964620916798921 @@ 2 2 -108.813019124756707 @@ 2 3 -108.772980692157915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5379 % Double Excitation Contribution : 32.4621 % ||T1||/||T2|| : 1.4424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.219010 | | 6 5 | 1 2 | 97 | | 0.768926 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 25 3 1 | 41 25 | 29321 | 0.114775 | | 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.161115 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.208610 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.313570 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.263131 | | 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.159227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.164363 Printed all double excitations greater than 0.113951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3695 % Double Excitation Contribution : 7.6305 % ||T1||/||T2|| : 3.4793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.956573 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.069489 | | 5 5 2 1 | 17 18 1 3 | 65 74 | 34931 | -0.081113 | | 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.125196 | | 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.117496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192218 Printed all double excitations greater than 0.055247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6693 % Double Excitation Contribution : 14.3307 % ||T1||/||T2|| : 2.4450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.815797 | | 6 5 | 1 2 | 97 | | 0.389529 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.102500 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.118992 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.143937 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.126446 | | 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.090338 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.116663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.185115 Printed all double excitations greater than 0.075712 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4125779633 11.2268174768 2 0.5808281331 15.8051374896 3 0.6188041949 16.8385186983 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.996309983615220 @@ 2 2 -108.828059813852704 @@ 2 3 -108.790083752039635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4773 % Double Excitation Contribution (+/-): 2.1450 % / 6.3777 % ||T1||/||T2|| : 3.2762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.932350 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | -0.066422 | | 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.078907 | | 5 5 2 1 | 21 25 1 1 | 69 25 | (-) 29349 | -0.063996 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.107854 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.102835 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.126796 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (+) 29365 | 0.062071 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.090595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191288 Printed all double excitations greater than 0.058387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4292 % Double Excitation Contribution (+/-): 0.8288 % / 1.7420 % ||T1||/||T2|| : 6.1562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.959772 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 18 1 3 | 65 74 | (+) 34931 | -0.036682 | | 5 5 2 1 | 17 18 1 3 | 65 74 | (-) 34931 | 0.037914 | | 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.051715 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.051485 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.055397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3904 % Double Excitation Contribution (+/-): 1.9888 % / 5.6208 % ||T1||/||T2|| : 3.4844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.209399 | | 2 1 | 1 3 | 31 | | -0.858035 | | 6 5 | 1 2 | 97 | | 0.309902 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.150381 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.103482 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.102797 | | 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.057645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.192240 Printed all double excitations greater than 0.055171 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4442675787 12.0891357766 2 0.5958689889 16.2144199970 3 0.6359072142 17.3039155285 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.964620368225710 @@ 3 2 -108.813018958001251 @@ 3 3 -108.772980732708021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.5376 % Double Excitation Contribution : 32.4624 % ||T1||/||T2|| : 1.4424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.219005 | | 7 5 | 1 2 | 97 | | -0.768924 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 25 3 1 | 41 25 | 29321 | -0.114771 | | 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | -0.161104 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.263143 | | 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | -0.159228 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.313567 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.208612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.164362 Printed all double excitations greater than 0.113952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3696 % Double Excitation Contribution : 7.6304 % ||T1||/||T2|| : 3.4793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.956573 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.069488 | | 5 6 3 2 | 1 2 1 1 | 57 86 | 36291 | -0.081109 | | 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.117495 | | 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.125196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192218 Printed all double excitations greater than 0.055246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6693 % Double Excitation Contribution : 14.3307 % ||T1||/||T2|| : 2.4450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.815799 | | 7 5 | 1 2 | 97 | | -0.389523 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.116664 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.126446 | | 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | -0.090335 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.143944 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.118987 | | 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.102503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.185115 Printed all double excitations greater than 0.075712 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4125773093 11.2267996806 2 0.5808283261 15.8051427416 3 0.6188037724 16.8385072017 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.996310637612467 @@ 3 2 -108.828059620845124 @@ 3 3 -108.790084174532524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4772 % Double Excitation Contribution (+/-): 2.1450 % / 6.3778 % ||T1||/||T2|| : 3.2762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.932349 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 25 3 1 | 41 25 | (-) 29321 | -0.066420 | | 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.078910 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.126798 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.090595 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.107849 | | 3 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.063998 | | 8 6 1 1 | 1 7 3 3 | 17 39 | (+) 48677 | -0.062072 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.102836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191287 Printed all double excitations greater than 0.058388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4293 % Double Excitation Contribution (+/-): 0.8288 % / 1.7419 % ||T1||/||T2|| : 6.1563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.959770 | +-----------------------------------------------------------------------------+ | 5 6 3 2 | 1 2 1 1 | 57 86 | (+) 36291 | -0.036683 | | 5 6 3 2 | 1 2 1 1 | 57 86 | (-) 36291 | 0.037916 | | 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.055394 | | 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.051712 | | 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.051482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3899 % Double Excitation Contribution (+/-): 1.9883 % / 5.6218 % ||T1||/||T2|| : 3.4843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.209385 | | 3 1 | 1 3 | 31 | | 0.858033 | | 7 5 | 1 2 | 97 | | -0.309906 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | 0.057643 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.102835 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.150385 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.103455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.192239 Printed all double excitations greater than 0.055173 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5967355601 16.2380005969 2 0.6053597729 16.4726773652 3 0.7097823374 19.3141598888 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.812152386872498 @@ 4 2 -108.803528174063160 @@ 4 3 -108.699105609533291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4487 % Double Excitation Contribution : 59.5513 % ||T1||/||T2|| : 0.8242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.432429 | | 3 2 | 1 1 | 25 | | -0.432417 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.392961 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.340425 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.392972 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.340436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.127199 Printed all double excitations greater than 0.154339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.5114 % Double Excitation Contribution : 59.4886 % ||T1||/||T2|| : 0.8252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.432795 | | 3 2 | 1 1 | 25 | | 0.432824 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.368022 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.368020 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.367993 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.367995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.127297 Printed all double excitations greater than 0.154258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0264 % Double Excitation Contribution : 99.9736 % ||T1||/||T2|| : 0.0162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011091 | | 3 2 | 5 1 | 29 | | -0.011090 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.499931 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.499945 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.499939 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.499916 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003247 Printed all double excitations greater than 0.199974 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6043581143 16.4454208479 2 0.6055608883 16.4781499951 3 0.7103099444 19.3285168042 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.804529832672046 @@ 4 2 -108.803327058606371 @@ 4 3 -108.698578002583730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2282 % Double Excitation Contribution (+/-): 1.1312 % / 26.6405 % ||T1||/||T2|| : 1.6127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.578063 | | 3 2 | 1 1 | 25 | | 0.578005 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.281353 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.205154 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.281378 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.205175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.169974 Printed all double excitations greater than 0.105398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.1181 % Double Excitation Contribution (+/-): 1.1600 % / 23.7218 % ||T1||/||T2|| : 1.7375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.590104 | | 3 2 | 1 1 | 25 | | 0.590167 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.250396 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.210711 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.250365 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.210689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.173341 Printed all double excitations greater than 0.099763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0311 % Double Excitation Contribution (+/-): 0.0001 % / 99.9687 % ||T1||/||T2|| : 0.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 41 | | -0.004414 | | 2 3 | 5 1 | 44 | | 0.010219 | | 3 2 | 2 1 | 26 | | -0.004420 | | 3 2 | 5 1 | 29 | | 0.010219 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.458136 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.538426 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.458195 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.538472 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003530 Printed all double excitations greater than 0.199969 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 57 2 3.68832012D-01 2.57498033D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 3.68832012D-01-2.57498033D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33586018 2 0.36883201 3 0.36883201 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00257498 3 -0.00257498 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.68095392D-01 9.50770500D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 3.68095392D-01-9.50770500D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584867 2 0.36809539 3 0.36809539 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00950771 3 -0.00950771 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67836285D-01 1.01417746D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67836285D-01-1.01417746D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36783628 3 0.36783628 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01014177 3 -0.01014177 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67852079D-01 1.01950322D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67852079D-01-1.01950322D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36785208 3 0.36785208 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01019503 3 -0.01019503 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67852160D-01 1.02359514D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67852160D-01-1.02359514D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36785216 3 0.36785216 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01023595 3 -0.01023595 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67840538D-01 1.02689766D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67840538D-01-1.02689766D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36784054 3 0.36784054 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01026898 3 -0.01026898 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67835138D-01 1.02765109D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67835138D-01-1.02765109D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36783514 3 0.36783514 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01027651 3 -0.01027651 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67858429D-01 1.02713518D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67858429D-01-1.02713518D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36785843 3 0.36785843 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01027135 3 -0.01027135 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67861645D-01 1.02715098D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67861645D-01-1.02715098D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36786164 3 0.36786164 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01027151 3 -0.01027151 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67870346D-01 1.02733177D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67870346D-01-1.02733177D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36787035 3 0.36787035 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01027332 3 -0.01027332 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67870895D-01 1.02776551D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67870895D-01-1.02776551D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36787089 3 0.36787089 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01027766 3 -0.01027766 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67848296D-01 1.02780903D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67848296D-01-1.02780903D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36784830 3 0.36784830 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01027809 3 -0.01027809 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67849063D-01 1.02771781D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67849063D-01-1.02771781D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36784906 3 0.36784906 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01027718 3 -0.01027718 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67839206D-01 1.02809050D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67839206D-01-1.02809050D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36783921 3 0.36783921 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01028090 3 -0.01028090 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67817928D-01 1.02934254D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67817928D-01-1.02934254D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36781793 3 0.36781793 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01029343 3 -0.01029343 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67822916D-01 1.02960300D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67822916D-01-1.02960300D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36782292 3 0.36782292 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01029603 3 -0.01029603 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67824131D-01 1.03039402D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67824131D-01-1.03039402D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36782413 3 0.36782413 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030394 3 -0.01030394 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67814668D-01 1.03051768D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67814668D-01-1.03051768D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36781467 3 0.36781467 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030518 3 -0.01030518 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67806691D-01 1.03058673D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67806691D-01-1.03058673D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36780669 3 0.36780669 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030587 3 -0.01030587 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67806159D-01 1.03053960D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67806159D-01-1.03053960D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36780616 3 0.36780616 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030540 3 -0.01030540 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67802738D-01 1.03071424D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67802738D-01-1.03071424D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36780274 3 0.36780274 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030714 3 -0.01030714 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67801544D-01 1.03075001D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67801544D-01-1.03075001D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36780154 3 0.36780154 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030750 3 -0.01030750 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67797501D-01 1.03057450D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67797501D-01-1.03057450D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36779750 3 0.36779750 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030575 3 -0.01030575 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67797683D-01 1.03046468D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67797683D-01-1.03046468D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36779768 3 0.36779768 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030465 3 -0.01030465 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67800815D-01 1.03045415D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67800815D-01-1.03045415D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36780082 3 0.36780082 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030454 3 -0.01030454 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67799676D-01 1.03043674D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67799676D-01-1.03043674D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36779968 3 0.36779968 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030437 3 -0.01030437 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67791765D-01 1.03039541D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67791765D-01-1.03039541D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36779177 3 0.36779177 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030395 3 -0.01030395 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67785187D-01 1.03026319D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67785187D-01-1.03026319D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36778519 3 0.36778519 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030263 3 -0.01030263 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67784208D-01 1.03021923D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67784208D-01-1.03021923D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36778421 3 0.36778421 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030219 3 -0.01030219 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67783476D-01 1.03017885D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67783476D-01-1.03017885D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36778348 3 0.36778348 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030179 3 -0.01030179 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67781445D-01 1.03015931D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67781445D-01-1.03015931D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36778144 3 0.36778144 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030159 3 -0.01030159 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67781103D-01 1.03013541D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67781103D-01-1.03013541D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36778110 3 0.36778110 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030135 3 -0.01030135 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67780147D-01 1.03008271D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67780147D-01-1.03008271D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36778015 3 0.36778015 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030083 3 -0.01030083 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67780542D-01 1.03004822D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67780542D-01-1.03004822D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36778054 3 0.36778054 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030048 3 -0.01030048 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67781368D-01 1.03004544D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67781368D-01-1.03004544D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36778137 3 0.36778137 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030045 3 -0.01030045 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.67778652D-01 1.03002315D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.67778652D-01-1.03002315D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.33584652 2 0.36777865 3 0.36777865 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01030023 3 -0.01030023 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. *** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED. --- SEVERE ERROR, PROGRAM WILL BE ABORTED --- Date and time (Linux) : Wed Jan 22 23:29:33 2020 Host name : nazare095.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 7 minutes 47 seconds Total wall time used in DALTON: 2 minutes 0 seconds QTRACE dump of internal trace stack ======================== level module ======================== 6 CCEQ_SOL 5 CC_EXCI 4 CC_DRV 3 CC 2 DALTON 1 DALTON main ========================