************************************************************************ *************** 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 Oct 9 09:16:41 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC 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 .FREEZE 2 0 *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-pVDZ 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-pVDZ" 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 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 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.02 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 Oct 9 09:16:41 2019 Host name : nazare020.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 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** 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 -Implicit frozen core calculation -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 ) @ 1 -108.360086758 1.04D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010581 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.415291625 1.43D-01 -5.52D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012599 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.417407639 4.80D-02 -2.12D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012278 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.417702752 6.51D-03 -2.95D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011969 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.417708229 1.17D-03 -5.48D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011977 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.417708390 2.33D-04 -1.61D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011963 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.417708394 2.04D-05 -4.40D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011966 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.417708394 1.20D-06 -4.89D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011966 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.417708394 2.06D-07 -1.28D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.417708394424 2.06D-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 -15.81914660 -1.12348044 -0.50452176 0.84290127 1.08763841 1.78807851 1.95934791 3.65584428 2 B3u -0.41950256 0.88887170 1.82876103 3 B2u -0.41950256 0.88887170 1.82876103 4 B1g 1.95934791 5 B1u -15.81877138 -0.94896496 0.09215922 0.86177828 1.24461158 2.02229164 2.80621736 3.93484892 6 B2g -0.06258985 0.99247729 2.22703448 7 B3g -0.06258985 0.99247729 2.22703448 8 Au 2.02229164 E(LUMO) : -0.06258985 au (symmetry 7) - E(HOMO) : -0.41950256 au (symmetry 2) ------------------------------------------ gap : 0.35691270 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.022 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.417708394424 @ Nuclear repulsion: 14.000000000000 @ Electronic energy: -122.417708394424 @ Final gradient norm: 0.000000205604 Date and time (Linux) : Wed Oct 9 09:16:41 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 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 0.7069 0.0044 0.0087 -0.3854 -0.1279 0.0510 0.0000 2 N :s -0.0006 0.6981 0.1813 -1.6794 -0.5671 0.3683 0.0000 3 N :s 0.0018 -0.0542 0.0261 2.1988 0.5794 -0.1917 -0.0000 4 N :pz -0.0011 -0.0736 0.6354 -0.2883 1.0370 -0.2744 -0.0000 5 N :pz 0.0007 0.0045 0.0065 0.4044 -1.1345 0.2108 0.0000 6 N :dxx -0.0004 -0.0032 0.0033 -0.1062 -0.0019 0.1534 -0.3524 7 N :dyy -0.0004 -0.0032 0.0033 -0.1062 -0.0019 0.1534 0.3524 8 N :dzz -0.0004 0.0066 -0.0179 -0.1299 -0.1270 -0.4040 0.0000 Orbital 8 1 N :s 0.2022 2 N :s 2.1149 3 N :s -0.2371 4 N :pz 0.0620 5 N :pz -0.0553 6 N :dxx -0.5657 7 N :dyy -0.5657 8 N :dzz -0.4855 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6076 -1.0544 -0.0501 2 N :px 0.0727 1.1295 0.1154 3 N :dxz -0.0190 -0.0185 0.6889 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6076 -1.0544 -0.0501 2 N :py 0.0727 1.1295 0.1154 3 N :dyz -0.0190 -0.0185 0.6889 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.7047 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 0.0122 -0.0072 -0.1878 0.5056 0.0000 0.2676 2 N :s -0.0003 0.7720 -0.2733 -0.8648 1.9578 0.0000 0.9138 3 N :s 0.0004 -0.0368 -0.1181 0.9123 -3.2871 -0.0000 -1.8104 4 N :pz -0.0008 0.1210 0.7050 -0.8682 -0.4984 -0.0000 -0.1711 5 N :pz 0.0013 -0.0167 0.2401 1.2415 1.4315 0.0000 0.9861 6 N :dxx -0.0003 -0.0009 -0.0039 -0.0519 0.0854 -0.3547 0.2985 7 N :dyy -0.0003 -0.0009 -0.0039 -0.0519 0.0854 0.3547 0.2985 8 N :dzz -0.0004 -0.0037 0.0101 -0.0641 0.1623 0.0000 -0.4407 Orbital 8 1 N :s 0.1172 2 N :s 1.8731 3 N :s 0.5447 4 N :pz 0.0745 5 N :pz -0.3986 6 N :dxx -0.5926 7 N :dyy -0.5926 8 N :dzz -0.5511 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6622 -1.0437 0.1213 2 N :px 0.1090 1.3564 -0.2371 3 N :dxz 0.0077 0.0432 0.7343 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6622 -1.0437 0.1213 2 N :py 0.1090 1.3564 -0.2371 3 N :dyz 0.0077 0.0432 0.7343 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7095 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:16:41 2019 Host name : nazare020.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8191 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.8188 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -109.1391611024529738 Iter. 1: Coupled cluster CC2 energy : -109.1334850877639866 Iter. 2: Coupled cluster CC2 energy : -109.1944590789832290 Iter. 3: Coupled cluster CC2 energy : -109.2174342300437786 Iter. 4: Coupled cluster CC2 energy : -109.2184694826122637 Iter. 5: Coupled cluster CC2 energy : -109.2189547797522096 Iter. 6: Coupled cluster CC2 energy : -109.2188933683341645 Iter. 7: Coupled cluster CC2 energy : -109.2188898209203529 Iter. 8: Coupled cluster CC2 energy : -109.2188947488969859 Iter. 9: Coupled cluster CC2 energy : -109.2188936043382625 Iter. 10: Coupled cluster CC2 energy : -109.2188939969038159 Iter. 11: Coupled cluster CC2 energy : -109.2188938757098953 Iter. 12: Coupled cluster CC2 energy : -109.2188938729932488 CC2 energy converged to within 0.10D-07 is -109.218893872993 Final 2-norm of the CC vector function: 1.36400714D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.4177083944 Total MP2 energy: -109.1391611025 Total CC2 energy: -109.2188938730 +--------------------------------------------+ ! 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: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.962 Start vector guessed from diagonal ... selected element no.576 Start vector guessed from diagonal ... selected element no.573 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5550785668 15.1044561486 2 0.6372472983 17.3403810698 3 0.6692127760 18.2102059654 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.663815306166455 @@ 1 2 -108.581646574730314 @@ 1 3 -108.549681097013234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.1166 % Double Excitation Contribution : 25.8834 % ||T1||/||T2|| : 1.6922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.846324 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | -0.150389 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.152211 | | 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.162927 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.238463 | | 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.162928 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.238461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.172182 Printed all double excitations greater than 0.101752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0164 % Double Excitation Contribution : 80.9836 % ||T1||/||T2|| : 0.4846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.280331 | | 3 3 | 1 1 | 13 | | 0.280333 | | 5 5 | 1 1 | 15 | | -0.164422 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.394759 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.685459 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.394759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.087216 Printed all double excitations greater than 0.179982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3298 % Double Excitation Contribution : 85.6702 % ||T1||/||T2|| : 0.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.266050 | | 3 3 | 1 1 | 13 | | 0.266064 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.642958 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.642989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.075709 Printed all double excitations greater than 0.185116 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.573 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 0.5069531700 13.7948974844 2 0.6765561166 18.4100284297 3 0.6783522583 18.4589039304 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.711940703026642 @@ 1 2 -108.542337756346271 @@ 1 3 -108.540541614687712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6584 % Double Excitation Contribution (+/-): 2.4488 % / 4.8928 % ||T1||/||T2|| : 3.5526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.953863 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 499 | 0.058641 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.086069 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.085054 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.106671 | | 7 5 3 1 | 1 1 1 1 | 16 1 | (+) 541 | 0.058641 | | 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.086069 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.085054 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.106671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.192518 Printed all double excitations greater than 0.054191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.7772 % Double Excitation Contribution (+/-): 0.6615 % / 75.5613 % ||T1||/||T2|| : 0.5585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.342646 | | 3 3 | 1 1 | 13 | | -0.342646 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.860719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.097524 Printed all double excitations greater than 0.174611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3443 % Double Excitation Contribution (+/-): 73.8481 % / 0.8076 % ||T1||/||T2|| : 0.5827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.350833 | | 3 3 | 1 1 | 13 | | 0.350833 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.853883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.100686 Printed all double excitations greater than 0.172807 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.743 Start vector guessed from diagonal ... selected element no.449 Start vector guessed from diagonal ... selected element no.788 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4698333034 12.7848145334 2 0.7902805402 21.5046274120 3 0.7986045730 21.7311358684 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.749060569596494 @@ 2 2 -108.428613332832711 @@ 2 3 -108.420289299969866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.4606 % Double Excitation Contribution : 32.5394 % ||T1||/||T2|| : 1.4399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | -0.804275 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.167930 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.167057 | | 5 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.126442 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.318816 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.267225 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | -0.220589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.164269 Printed all double excitations greater than 0.114087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9782 % Double Excitation Contribution : 71.0218 % ||T1||/||T2|| : 0.6388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.401414 | | 6 5 | 1 1 | 11 | | 0.352534 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.318419 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.430622 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.356108 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.468310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.107663 Printed all double excitations greater than 0.168549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0195 % Double Excitation Contribution : 99.9805 % ||T1||/||T2|| : 0.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | -0.009861 | | 4 3 | 1 1 | 10 | | -0.009872 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.500190 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.500187 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.499309 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.500094 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002791 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.449 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 0.4242132807 11.5434305668 2 0.7634409283 20.7742844212 3 0.7986000446 21.7310126433 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.794680592341606 @@ 2 2 -108.455452944707062 @@ 2 3 -108.420293828409569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9653 % Double Excitation Contribution (+/-): 2.0137 % / 6.0210 % ||T1||/||T2|| : 3.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | -0.950476 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (+) 367 | -0.062910 | | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | 0.092350 | | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.082427 | | 5 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | 0.070378 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.104536 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.101748 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.126318 | | 8 5 3 1 | 1 1 1 1 | 13 1 | (-) 364 | 0.064310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191797 Printed all double excitations greater than 0.056691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8276 % Double Excitation Contribution (+/-): 11.2361 % / 37.9363 % ||T1||/||T2|| : 1.0167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.594047 | | 6 5 | 1 1 | 11 | | 0.383843 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.504326 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.328067 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.286203 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.157831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.142587 Printed all double excitations greater than 0.140246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0808 % Double Excitation Contribution (+/-): 0.0002 % / 99.9190 % ||T1||/||T2|| : 0.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 4 1 | 8 | | 0.020102 | | 4 3 | 1 1 | 10 | | 0.020097 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.499719 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.499718 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.500046 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.499697 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.005685 Printed all double excitations greater than 0.199919 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.449 Start vector guessed from diagonal ... selected element no.446 Start vector guessed from diagonal ... selected element no.743 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4698325682 12.7847945279 2 0.7902802688 21.5046200274 3 0.7986045675 21.7311357188 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.749061304784092 @@ 3 2 -108.428613604208905 @@ 3 3 -108.420289305468302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.4608 % Double Excitation Contribution : 32.5392 % ||T1||/||T2|| : 1.4399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | -0.804276 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.220587 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.167057 | | 8 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.126445 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.267225 | | 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | -0.167930 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.318815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.164269 Printed all double excitations greater than 0.114086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9785 % Double Excitation Contribution : 71.0215 % ||T1||/||T2|| : 0.6388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.401416 | | 7 5 | 1 1 | 11 | | 0.352535 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.430627 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.318432 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.468295 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.356100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.107663 Printed all double excitations greater than 0.168549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0195 % Double Excitation Contribution : 99.9805 % ||T1||/||T2|| : 0.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | 0.009875 | | 4 2 | 1 1 | 5 | | -0.009856 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.499337 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.499138 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.499803 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.501499 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002790 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.743 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 0.4242131109 11.5434259464 2 0.7634417159 20.7743058533 3 0.7986000011 21.7310114589 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.794680762138512 @@ 3 2 -108.455452157091671 @@ 3 3 -108.420293871933268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9653 % Double Excitation Contribution (+/-): 2.0136 % / 6.0210 % ||T1||/||T2|| : 3.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.950476 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.064310 | | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.082428 | | 8 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.070382 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.126318 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.092345 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.104535 | | 7 6 2 1 | 2 1 1 2 | 4 4 | (+) 727 | -0.062906 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.101748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191797 Printed all double excitations greater than 0.056691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.8274 % Double Excitation Contribution (+/-): 11.2361 % / 37.9365 % ||T1||/||T2|| : 1.0167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.594043 | | 7 5 | 1 1 | 11 | | 0.383846 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.286202 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.504328 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.328068 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.157833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.142587 Printed all double excitations greater than 0.140246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0808 % Double Excitation Contribution (+/-): 0.0002 % / 99.9190 % ||T1||/||T2|| : 0.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 4 1 | 9 | | -0.020113 | | 4 2 | 1 1 | 5 | | 0.020082 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.499433 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.499607 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.499279 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.500861 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.005684 Printed all double excitations greater than 0.199919 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.603 Start vector guessed from diagonal ... selected element no.600 Start vector guessed from diagonal ... selected element no.672 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6692132581 18.2102190833 2 0.6739897736 18.3401946822 3 0.7138250202 19.4241668832 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.549680614939902 @@ 4 2 -108.544904099422638 @@ 4 3 -108.505068852797677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8273 % Double Excitation Contribution : 92.1727 % ||T1||/||T2|| : 0.2914 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 | 5 | | 0.196631 | | 3 2 | 1 1 | 3 | | 0.196641 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.443902 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.506536 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.506516 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.443881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.055955 Printed all double excitations greater than 0.192013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2342 % Double Excitation Contribution : 92.7658 % ||T1||/||T2|| : 0.2793 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 | 5 | | 0.188997 | | 3 2 | 1 1 | 3 | | -0.188978 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.478136 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.478133 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.478187 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.478183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.053793 Printed all double excitations greater than 0.192630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.531496 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.473542 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.466799 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.524755 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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 0.6733955947 18.3240262522 2 0.6765559292 18.4100233287 3 0.7138236631 19.4241299543 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.545498278311513 @@ 4 2 -108.542337943802934 @@ 4 3 -108.505070209911977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.8035 % Double Excitation Contribution (+/-): 0.6561 % / 75.5404 % ||T1||/||T2|| : 0.5589 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 | 5 | | 0.342852 | | 3 2 | 1 1 | 3 | | -0.342866 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.366936 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.487481 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.487463 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.366921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.097578 Printed all double excitations greater than 0.174581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.7774 % Double Excitation Contribution (+/-): 0.6618 % / 75.5608 % ||T1||/||T2|| : 0.5585 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 | 5 | | -0.342647 | | 3 2 | 1 1 | 3 | | -0.342648 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.397694 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.463025 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.463024 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.397693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.097524 Printed all double excitations greater than 0.174611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution (+/-): 0.0000 % / 99.9996 % ||T1||/||T2|| : 0.0020 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 | 5 | | -0.000440 | | 2 3 | 2 1 | 6 | | -0.001337 | | 3 2 | 1 1 | 3 | | 0.000441 | | 3 2 | 2 1 | 4 | | 0.001339 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.558522 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.436168 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.434127 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.556184 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000398 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 2 3.83794947D-01 1.29725837D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83794947D-01-1.29725837D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630510 2 0.38379495 3 0.38379495 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01297258 3 -0.01297258 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83417302D-01 1.45621002D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83417302D-01-1.45621002D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38341730 3 0.38341730 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01456210 3 -0.01456210 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83356534D-01 1.47889042D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83356534D-01-1.47889042D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38335653 3 0.38335653 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01478890 3 -0.01478890 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83358484D-01 1.48532523D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83358484D-01-1.48532523D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38335848 3 0.38335848 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01485325 3 -0.01485325 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83376197D-01 1.48756340D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83376197D-01-1.48756340D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38337620 3 0.38337620 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01487563 3 -0.01487563 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83381379D-01 1.48802242D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83381379D-01-1.48802242D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38338138 3 0.38338138 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01488022 3 -0.01488022 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83363634D-01 1.48870827D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83363634D-01-1.48870827D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38336363 3 0.38336363 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01488708 3 -0.01488708 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83350975D-01 1.48939376D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83350975D-01-1.48939376D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38335098 3 0.38335098 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489394 3 -0.01489394 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83350834D-01 1.48953952D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83350834D-01-1.48953952D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38335083 3 0.38335083 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489540 3 -0.01489540 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83349896D-01 1.48950360D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83349896D-01-1.48950360D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38334990 3 0.38334990 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489504 3 -0.01489504 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83349650D-01 1.48946805D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83349650D-01-1.48946805D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38334965 3 0.38334965 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489468 3 -0.01489468 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83345484D-01 1.48934338D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83345484D-01-1.48934338D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38334548 3 0.38334548 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489343 3 -0.01489343 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83340483D-01 1.48920968D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83340483D-01-1.48920968D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38334048 3 0.38334048 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489210 3 -0.01489210 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83327370D-01 1.48906164D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83327370D-01-1.48906164D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38332737 3 0.38332737 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489062 3 -0.01489062 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83331800D-01 1.48899905D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83331800D-01-1.48899905D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38333180 3 0.38333180 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01488999 3 -0.01488999 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83328940D-01 1.48865043D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83328940D-01-1.48865043D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38332894 3 0.38332894 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01488650 3 -0.01488650 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83326876D-01 1.48849269D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83326876D-01-1.48849269D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38332688 3 0.38332688 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01488493 3 -0.01488493 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83326732D-01 1.48860249D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83326732D-01-1.48860249D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38332673 3 0.38332673 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01488602 3 -0.01488602 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83326776D-01 1.48860780D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83326776D-01-1.48860780D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38332678 3 0.38332678 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01488608 3 -0.01488608 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83322240D-01 1.48858695D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83322240D-01-1.48858695D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38332224 3 0.38332224 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01488587 3 -0.01488587 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83322363D-01 1.48857978D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83322363D-01-1.48857978D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38332236 3 0.38332236 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01488580 3 -0.01488580 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83323077D-01 1.48858127D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83323077D-01-1.48858127D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38332308 3 0.38332308 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01488581 3 -0.01488581 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83322382D-01 1.48855090D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83322382D-01-1.48855090D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38332238 3 0.38332238 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01488551 3 -0.01488551 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83323020D-01 1.48875604D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83323020D-01-1.48875604D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630511 2 0.38332302 3 0.38332302 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01488756 3 -0.01488756 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83322443D-01 1.48903357D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83322443D-01-1.48903357D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630506 2 0.38332244 3 0.38332244 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489034 3 -0.01489034 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83322074D-01 1.48913739D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83322074D-01-1.48913739D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630492 2 0.38332207 3 0.38332207 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489137 3 -0.01489137 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83321843D-01 1.48910982D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83321843D-01-1.48910982D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630488 2 0.38332184 3 0.38332184 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489110 3 -0.01489110 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83321857D-01 1.48911148D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83321857D-01-1.48911148D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630488 2 0.38332186 3 0.38332186 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489111 3 -0.01489111 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83321543D-01 1.48900732D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83321543D-01-1.48900732D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630488 2 0.38332154 3 0.38332154 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489007 3 -0.01489007 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83321338D-01 1.48899871D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83321338D-01-1.48899871D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630488 2 0.38332134 3 0.38332134 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01488999 3 -0.01488999 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83321801D-01 1.48909542D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83321801D-01-1.48909542D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630488 2 0.38332180 3 0.38332180 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489095 3 -0.01489095 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83321836D-01 1.48913018D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83321836D-01-1.48913018D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630489 2 0.38332184 3 0.38332184 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489130 3 -0.01489130 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83321672D-01 1.48918719D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83321672D-01-1.48918719D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630491 2 0.38332167 3 0.38332167 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489187 3 -0.01489187 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83321869D-01 1.48918716D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83321869D-01-1.48918716D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630494 2 0.38332187 3 0.38332187 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489187 3 -0.01489187 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83321712D-01 1.48930593D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83321712D-01-1.48930593D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630494 2 0.38332171 3 0.38332171 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489306 3 -0.01489306 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 3.83322294D-01 1.48933531D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 3.83322294D-01-1.48933531D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34630493 2 0.38332229 3 0.38332229 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01489335 3 -0.01489335 ==== 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 Oct 9 09:16:48 2019 Host name : nazare020.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 1 minute 7 seconds Total wall time used in DALTON: 7.22 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 ========================