************************************************************************ *************** 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 15:26:16 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-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 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 3.000 ******************************************************************* *********** 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: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.28594782 Isotope 1 6 : 0.00000000 0.00000000 -1.71405218 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7140521770 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2859478230 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.279406 0.000000 1.000000 0.000000 IC 17.279406 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 29247.48 MHz ( 0.975591 cm-1) @ Nuclear repulsion energy : 16.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (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 -------------------------------------- au Debye C m (/(10**-30) z 0.00326952 0.00831030 0.02772016 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.69 seconds Total CPU time used in HERMIT: 0.73 seconds Total wall time used in HERMIT: 0.21 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.681852 -11.339772 -1.395551 -0.804454 -0.522498 -0.260772 Huckel EWMO eigenvalues for symmetry : 2 -0.653420 -0.369680 Huckel EWMO eigenvalues for symmetry : 3 -0.653420 -0.369680 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:26:16 2019 Host name : nazare087.cluster Title lines from ".mol" input file: CO/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 EWMO " 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 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 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 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -112.296536400 2.06D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.996138 @ MULPOP C 0.94; O -0.94; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.321096839 2.07D+00 -2.46D-02 5 1 1 0 Virial theorem: -V/T = 2.023249 @ MULPOP C -0.28; O 0.28; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.525488841 2.03D-01 -2.04D-01 5 1 1 0 Virial theorem: -V/T = 2.009558 @ MULPOP C 0.30; O -0.30; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.530216611 9.54D-02 -4.73D-03 5 1 1 0 Virial theorem: -V/T = 2.008913 @ MULPOP C 0.40; O -0.40; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.531859869 5.38D-02 -1.64D-03 5 1 1 0 Virial theorem: -V/T = 2.008898 @ MULPOP C 0.40; O -0.40; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -112.533072585 2.43D-02 -1.21D-03 5 1 1 0 Virial theorem: -V/T = 2.008822 @ MULPOP C 0.40; O -0.40; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.533361146 3.39D-03 -2.89D-04 5 1 1 0 Virial theorem: -V/T = 2.008713 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 8 -112.533364511 7.41D-04 -3.36D-06 5 1 1 0 Virial theorem: -V/T = 2.008699 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 9 -112.533364600 1.70D-04 -8.87D-08 5 1 1 0 Virial theorem: -V/T = 2.008694 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 10 -112.533364602 1.34D-05 -1.96D-09 5 1 1 0 Virial theorem: -V/T = 2.008693 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 11 -112.533364602 4.57D-06 -1.94D-11 5 1 1 0 Virial theorem: -V/T = 2.008693 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 12 -112.533364602 1.15D-06 -2.44D-12 5 1 1 0 Virial theorem: -V/T = 2.008693 @ MULPOP C 0.40; O -0.40; ----------------------------------------------------------------------------- @ 13 -112.533364602 3.13D-07 4.55D-13 5 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -112.533364601588 3.13D-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 : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.64304970 -11.51596304 -1.27856831 -0.80120178 -0.52950446 0.20841123 0.27135627 0.42457600 0.68218102 0.79770225 0.98684420 1.15131608 1.27448346 1.76089837 2.02647845 2.53204682 2.69327506 2.91234057 3.15386149 3.16434018 3.47558304 4.08454937 5.07557690 5.60251746 5.61257737 2 B1 -0.49636807 0.00468918 0.40741791 0.79450370 0.92140991 1.75575342 2.03598600 2.85699021 3.03029810 3.34007577 3.57655287 3.80869362 5.57506980 5.85013204 7.00416084 7.23818200 3 B2 -0.49636807 0.00468918 0.40741791 0.79450370 0.92140991 1.75575342 2.03598600 2.85699021 3.03029810 3.34007577 3.57655287 3.80869362 5.57506980 5.85013204 7.00416084 7.23818200 4 A2 0.79770225 1.76089837 2.91234057 3.16434018 5.61257737 6.72753491 E(LUMO) : 0.00468918 au (symmetry 3) - E(HOMO) : -0.49636807 au (symmetry 2) ------------------------------------------ gap : 0.50105724 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.416 0.094 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.533364601588 @ Nuclear repulsion: 16.000000000000 @ Electronic energy: -128.533364601588 @ Final gradient norm: 0.000000313267 Date and time (Linux) : Wed Oct 9 15:26:16 2019 Host name : nazare087.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 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0004 0.9971 -0.0056 0.0001 0.0036 -0.0014 -0.0061 2 C :s 0.0016 -0.0133 0.2655 0.9227 0.2912 0.3384 -0.3874 3 C :s -0.0006 0.0035 -0.0016 0.0275 -0.0017 0.0793 -0.9056 4 C :s 0.0007 -0.0006 -0.0472 -0.1306 0.1300 0.4152 4.3387 5 C :pz -0.0006 0.0065 0.1563 -0.0523 -0.7041 0.5527 0.1501 6 C :pz 0.0014 -0.0065 -0.0172 0.0100 0.0155 -0.1940 0.2245 7 C :pz 0.0010 -0.0023 -0.0360 -0.0146 0.0998 1.1282 0.0953 8 C :dxx -0.0001 0.0010 -0.0027 0.0021 0.0035 0.0188 -0.1074 9 C :dyy -0.0001 0.0010 -0.0027 0.0021 0.0035 0.0188 -0.1074 10 C :dzz -0.0001 0.0012 0.0071 0.0052 -0.0115 -0.0118 -0.1108 11 C :dxx -0.0003 0.0020 -0.0057 0.0089 -0.0017 0.0476 -0.6821 12 C :dyy -0.0003 0.0020 -0.0057 0.0089 -0.0017 0.0476 -0.6821 13 C :dzz 0.0004 0.0013 0.0095 0.0154 -0.0221 0.0973 -0.6841 14 C :fxxz -0.0001 0.0003 -0.0001 -0.0010 -0.0006 0.0181 -0.0121 15 C :fyyz -0.0001 0.0003 -0.0001 -0.0010 -0.0006 0.0181 -0.0121 16 C :fzzz 0.0001 0.0001 0.0028 0.0008 -0.0013 0.0185 -0.0145 17 O :s 0.9958 -0.0000 -0.0073 -0.0011 0.0024 0.0252 0.0180 18 O :s -0.0155 0.0002 0.8838 -0.3525 0.1408 -0.2089 -0.0607 19 O :s 0.0052 -0.0002 0.0029 -0.0023 -0.0037 0.0783 0.0371 20 O :s -0.0014 0.0021 -0.0219 -0.0671 0.0935 -1.3193 -0.6630 21 O :pz -0.0037 0.0004 -0.0602 -0.3202 0.6141 0.5444 0.0309 22 O :pz 0.0032 -0.0023 -0.0139 0.0077 -0.0148 -0.1104 -0.1226 23 O :pz 0.0019 -0.0010 0.0100 0.0210 0.0174 0.6191 0.1850 27 O :dxx 0.0025 -0.0002 -0.0002 -0.0013 -0.0011 0.0776 0.0406 28 O :dyy 0.0025 -0.0002 -0.0002 -0.0013 -0.0011 0.0776 0.0406 29 O :dzz 0.0021 0.0004 0.0070 0.0091 -0.0193 0.0517 0.0221 32 O :fzzz -0.0000 0.0001 -0.0002 -0.0014 0.0031 0.0095 0.0103 Orbital 8 9 10 11 12 13 14 1 C :s -0.0522 0.0758 0.0000 0.0759 0.3887 0.4768 -0.0000 2 C :s -0.3986 0.2828 0.0000 0.4322 2.1264 2.4153 -0.0000 3 C :s -0.1403 0.1355 -0.0000 -0.1804 -1.0547 -0.8711 0.0000 4 C :s 1.3796 -0.5563 0.0000 -1.9768 3.4431 0.3068 -0.0000 5 C :pz -0.6004 -0.1824 0.0000 0.2668 0.3321 -1.0536 -0.0000 6 C :pz -0.9412 0.6874 -0.0000 -1.1147 -0.2722 1.0327 -0.0000 7 C :pz 1.8980 -0.0686 0.0000 -1.4036 1.1618 -0.8112 -0.0000 8 C :dxx -0.0097 0.0097 0.0135 -0.0223 -0.1380 -0.1257 0.0097 9 C :dyy -0.0097 0.0097 -0.0135 -0.0223 -0.1380 -0.1257 -0.0097 10 C :dzz -0.0273 0.0066 -0.0000 -0.0221 -0.1539 -0.0986 0.0000 11 C :dxx -0.1640 0.0180 -0.5019 -0.1189 -1.2160 -0.5302 0.0879 12 C :dyy -0.1640 0.0180 0.5019 -0.1189 -1.2160 -0.5302 -0.0879 13 C :dzz 0.0792 0.4524 -0.0000 -0.2872 -0.2757 -1.5387 -0.0000 14 C :fxxz 0.0552 -0.0455 -0.0029 0.0555 0.0256 -0.0822 -0.0586 15 C :fyyz 0.0552 -0.0455 0.0029 0.0555 0.0256 -0.0822 0.0586 16 C :fzzz 0.0765 -0.0155 0.0000 0.0474 0.0297 -0.1007 0.0000 17 O :s 0.0432 0.0595 0.0000 -0.1566 0.0915 -0.0554 0.0000 18 O :s 0.2042 -0.0856 0.0000 -0.8455 0.3863 -0.1376 0.0000 19 O :s 0.1249 -0.5031 0.0000 -0.9133 0.4016 -0.1394 -0.0000 20 O :s -1.6787 1.6325 -0.0000 6.4773 -3.6534 2.3788 0.0000 21 O :pz -0.4527 -0.2543 -0.0000 0.0592 0.1463 -0.0810 -0.0000 22 O :pz 0.0086 -0.6516 0.0000 1.0010 0.2517 -0.8154 0.0000 23 O :pz 0.4075 1.3440 -0.0000 -2.3776 0.5428 -0.5648 -0.0000 24 O :dxx 0.0094 -0.0619 -0.0002 -0.0702 0.0284 -0.0038 0.0078 25 O :dyy 0.0094 -0.0619 0.0002 -0.0702 0.0284 -0.0038 -0.0078 26 O :dzz 0.0110 -0.0439 0.0000 -0.0887 0.0410 -0.0245 -0.0000 27 O :dxx 0.1298 -0.3420 -0.0331 -0.7270 0.3151 -0.1464 -0.4963 28 O :dyy 0.1298 -0.3420 0.0331 -0.7270 0.3151 -0.1464 0.4963 29 O :dzz 0.0415 -0.4308 0.0000 -0.7343 0.3182 -0.0171 -0.0000 30 O :fxxz -0.0064 0.0440 0.0014 -0.0622 -0.0201 0.0566 0.0040 31 O :fyyz -0.0064 0.0440 -0.0014 -0.0622 -0.0201 0.0566 -0.0040 32 O :fzzz 0.0020 0.0488 -0.0000 -0.0630 -0.0137 0.0457 -0.0000 Orbital 15 1 C :s -0.1131 2 C :s -0.6785 3 C :s 0.0985 4 C :s -0.0656 5 C :pz -3.4675 6 C :pz 4.8468 7 C :pz 0.5505 8 C :dxx -0.0160 9 C :dyy -0.0160 10 C :dzz 0.0811 11 C :dxx 0.1097 12 C :dyy 0.1097 13 C :dzz 0.1594 14 C :fxxz -0.2579 15 C :fyyz -0.2579 16 C :fzzz -0.3836 17 O :s -0.1091 18 O :s -0.5529 19 O :s -0.0251 20 O :s 0.5976 21 O :pz 0.1277 22 O :pz 0.2304 23 O :pz -0.1904 27 O :dxx -0.1986 28 O :dyy -0.1986 29 O :dzz 0.3756 30 O :fxxz -0.0120 31 O :fyyz -0.0120 32 O :fzzz -0.0124 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3209 -0.8316 0.2420 -0.1314 0.0951 -4.0560 2.1745 2 C :px 0.0125 0.1181 1.6282 0.1867 0.0488 6.0634 -3.5405 3 C :px -0.0131 -0.2734 -1.4891 0.3505 -0.4651 0.3652 -0.4011 4 C :dxz -0.0111 0.0030 0.0059 -0.0006 0.0157 0.0176 0.0629 5 C :dxz -0.0393 0.0176 0.0317 -0.2567 -1.0659 -0.2639 -0.5190 6 C :fxxx -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026 7 C :fxyy -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026 8 C :fxzz -0.0068 -0.0057 -0.1109 -0.0005 -0.0098 -0.3887 0.3890 9 O :px -0.8401 0.4516 0.0340 0.2893 0.0815 -0.1900 -0.0596 10 O :px 0.0185 -0.0731 0.0037 1.3793 -0.5599 0.0596 -0.0421 11 O :px -0.0529 0.1456 0.1149 -1.3901 0.9480 0.3295 0.3571 12 O :dxz 0.0039 0.0027 0.0007 -0.0011 0.0174 0.0029 0.0018 13 O :dxz 0.0216 0.0083 -0.0233 -0.0040 0.0750 -0.4002 -0.9314 14 O :fxxx -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027 15 O :fxyy -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027 16 O :fxzz -0.0041 0.0049 -0.0001 -0.0954 0.0421 -0.0083 0.0071 Orbital 8 9 10 11 1 C :px -0.0000 0.1736 -0.0626 0.0995 2 C :px 0.0000 -0.2285 0.1065 1.6442 3 C :px -0.0000 -0.1704 0.2617 -0.1922 4 C :dxz -0.0000 -0.6532 -1.0071 0.1078 5 C :dxz 0.0000 0.1671 0.7914 -0.2686 6 C :fxxx -0.2041 0.1041 -0.0756 -0.2018 7 C :fxyy 0.6123 0.1041 -0.0756 -0.2018 8 C :fxzz -0.0000 -0.3805 0.2746 -0.6968 9 O :px 0.0000 1.8521 -1.6030 -3.0138 10 O :px -0.0000 -2.9278 2.4725 4.9005 11 O :px 0.0000 -0.0692 -0.2124 0.4072 12 O :dxz 0.0000 -0.0119 -0.0016 -0.0001 13 O :dxz 0.0000 -0.4037 0.3432 -0.3238 14 O :fxxx -0.0023 0.2260 -0.1683 -0.3269 15 O :fxyy 0.0070 0.2260 -0.1683 -0.3269 16 O :fxzz -0.0000 0.1507 -0.1763 -0.4154 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3209 -0.8316 0.2420 -0.1314 0.0951 -4.0560 2.1745 2 C :py 0.0125 0.1181 1.6282 0.1867 0.0488 6.0634 -3.5405 3 C :py -0.0131 -0.2734 -1.4891 0.3505 -0.4651 0.3652 -0.4011 4 C :dyz -0.0111 0.0030 0.0059 -0.0006 0.0157 0.0176 0.0629 5 C :dyz -0.0393 0.0176 0.0317 -0.2567 -1.0659 -0.2639 -0.5190 6 C :fxxy -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026 7 C :fyyy -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026 8 C :fyzz -0.0068 -0.0057 -0.1109 -0.0005 -0.0098 -0.3887 0.3890 9 O :py -0.8401 0.4516 0.0340 0.2893 0.0815 -0.1900 -0.0596 10 O :py 0.0185 -0.0731 0.0037 1.3793 -0.5599 0.0596 -0.0421 11 O :py -0.0529 0.1456 0.1149 -1.3901 0.9480 0.3295 0.3571 12 O :dyz 0.0039 0.0027 0.0007 -0.0011 0.0174 0.0029 0.0018 13 O :dyz 0.0216 0.0083 -0.0233 -0.0040 0.0750 -0.4002 -0.9314 14 O :fxxy -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027 15 O :fyyy -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027 16 O :fyzz -0.0041 0.0049 -0.0001 -0.0954 0.0421 -0.0083 0.0071 Orbital 8 9 10 11 1 C :py 0.0000 0.1736 -0.0626 0.0995 2 C :py -0.0000 -0.2285 0.1065 1.6442 3 C :py -0.0000 -0.1704 0.2617 -0.1922 4 C :dyz -0.0000 -0.6532 -1.0071 0.1078 5 C :dyz 0.0000 0.1671 0.7914 -0.2686 6 C :fxxy 0.6123 0.1041 -0.0756 -0.2018 7 C :fyyy -0.2041 0.1041 -0.0756 -0.2018 8 C :fyzz 0.0000 -0.3805 0.2746 -0.6968 9 O :py 0.0000 1.8521 -1.6030 -3.0138 10 O :py 0.0000 -2.9278 2.4725 4.9005 11 O :py -0.0000 -0.0692 -0.2124 0.4072 12 O :dyz 0.0000 -0.0119 -0.0016 -0.0001 13 O :dyz -0.0000 -0.4037 0.3432 -0.3238 14 O :fxxy 0.0070 0.2260 -0.1683 -0.3269 15 O :fyyy -0.0023 0.2260 -0.1683 -0.3269 16 O :fyzz 0.0000 0.1507 -0.1763 -0.4154 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy 0.0270 -0.0194 0.1273 1.1744 -0.0268 0.0266 2 C :dxy -1.0038 -0.1758 -0.0417 -0.6128 0.0677 -0.0656 3 C :fxyz -0.0057 0.1172 0.9851 -0.1074 0.1351 -0.0676 4 O :dxy -0.0003 -0.0157 -0.0145 0.0064 -0.0526 -1.1654 5 O :dxy -0.0662 0.9927 -0.2058 0.0866 0.0061 0.5989 6 O :fxyz 0.0028 -0.0081 -0.0619 0.0110 1.0010 -0.0506 Total CPU time used in SIRIUS : 0.47 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 15:26:16 2019 Host name : nazare087.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 -20.6430 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5160 In total frozen-core per symmetry-class: 2 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 : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -112.9658641477728764 Iter. 1: Coupled cluster CC2 energy : -112.9579693182244426 Iter. 2: Coupled cluster CC2 energy : -112.9951565640137829 Iter. 3: Coupled cluster CC2 energy : -113.0438962571653008 Iter. 4: Coupled cluster CC2 energy : -113.0430112254642694 Iter. 5: Coupled cluster CC2 energy : -113.0402929744068814 Iter. 6: Coupled cluster CC2 energy : -113.0419472568538168 Iter. 7: Coupled cluster CC2 energy : -113.0417471596880574 Iter. 8: Coupled cluster CC2 energy : -113.0416994422149060 Iter. 9: Coupled cluster CC2 energy : -113.0417105895430723 Iter. 10: Coupled cluster CC2 energy : -113.0416990156699057 Iter. 11: Coupled cluster CC2 energy : -113.0417016472880363 Iter. 12: Coupled cluster CC2 energy : -113.0417005157259212 Iter. 13: Coupled cluster CC2 energy : -113.0416996594537267 Iter. 14: Coupled cluster CC2 energy : -113.0416993235895546 Iter. 15: Coupled cluster CC2 energy : -113.0416990770271042 Iter. 16: Coupled cluster CC2 energy : -113.0416990395401768 Iter. 17: Coupled cluster CC2 energy : -113.0416990426360542 CC2 energy converged to within 0.10D-07 is -113.041699042636 Final 2-norm of the CC vector function: 6.95076086D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5333646016 Total MP2 energy: -112.9658641478 Total CC2 energy: -113.0416990426 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2028285203 5.5192447951 2 0.2256127929 6.1392363903 3 0.4564026738 12.4193485123 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.838870522316981 @@ 1 2 -112.816086249733914 @@ 1 3 -112.585296368795440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0425 % Double Excitation Contribution : 8.9575 % ||T1||/||T2|| : 3.1881 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 | 82 | | 0.664068 | | 3 3 | 1 1 | 97 | | -0.664068 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.145956 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.069019 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.145956 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.069019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.190832 Printed all double excitations greater than 0.059858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6714 % Double Excitation Contribution : 15.3286 % ||T1||/||T2|| : 2.3503 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 | | 0.223245 | | 2 2 | 1 1 | 82 | | 0.608668 | | 3 3 | 1 1 | 97 | | 0.608668 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.145593 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.243593 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.145593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.184034 Printed all double excitations greater than 0.078304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6982 % Double Excitation Contribution : 9.3018 % ||T1||/||T2|| : 3.1226 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 | | 0.203994 | | 1 1 | 1 3 | 55 | | 0.881011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.078121 | | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.069004 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.125466 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.125466 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.093157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.190471 Printed all double excitations greater than 0.060998 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1430933094 3.8937670186 2 0.1695502722 4.6136975991 3 0.3458729812 9.4116825786 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.898605733285919 @@ 1 2 -112.872148770459376 @@ 1 3 -112.695826061460750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6155 % Double Excitation Contribution (+/-): 1.6343 % / 0.7502 % ||T1||/||T2|| : 6.3983 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 | 82 | | 0.684736 | | 3 3 | 1 1 | 97 | | 0.684736 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.101665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197601 Printed all double excitations greater than 0.030884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1316 % Double Excitation Contribution (+/-): 0.4710 % / 2.3974 % ||T1||/||T2|| : 5.8192 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 | 82 | | -0.685429 | | 3 3 | 1 1 | 97 | | 0.685429 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.118202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197111 Printed all double excitations greater than 0.033873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1118 % Double Excitation Contribution (+/-): 0.6288 % / 1.2594 % ||T1||/||T2|| : 7.2083 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 | | 0.904211 | | 1 1 | 3 3 | 57 | | -0.343146 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.041200 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.051799 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.041200 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.051799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027483 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2130874517 5.7984045180 2 0.3968706205 10.7993989372 3 0.4362947606 11.8721843601 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.828611590956456 @@ 2 2 -112.644828422094974 @@ 2 3 -112.605404282014376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7560 % Double Excitation Contribution : 8.2440 % ||T1||/||T2|| : 3.3362 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 | | 0.941950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.077124 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.133423 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.112667 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.076712 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.068093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191579 Printed all double excitations greater than 0.057425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0587 % Double Excitation Contribution : 7.9413 % ||T1||/||T2|| : 3.4048 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 | | 0.901832 | | 1 2 | 3 1 | 48 | | -0.258964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.152886 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.122927 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.063089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.191894 Printed all double excitations greater than 0.056360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2511 % Double Excitation Contribution : 15.7489 % ||T1||/||T2|| : 2.3129 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 | | 0.387591 | | 2 1 | 1 2 | 16 | | 0.790317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 1 | 4 2 | 82 | 0.088096 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094068 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.219802 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.184515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.183577 Printed all double excitations greater than 0.079370 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 3 4.91417122D-01 5.98805526D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16963978 2 0.36378693 3 0.49141712 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00598806 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1699850538 4.6255286088 2 0.3365898610 9.1590760277 3 0.3698321863 10.0636457155 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.871713988839900 @@ 2 2 -112.705109181679077 @@ 2 3 -112.671866856303240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0478 % Double Excitation Contribution (+/-): 0.5661 % / 1.3860 % ||T1||/||T2|| : 7.0870 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 | 16 | | 0.199766 | | 2 1 | 1 3 | 31 | | 0.950914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.041699 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.042473 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.055263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6057 % Double Excitation Contribution (+/-): 0.8458 % / 2.5485 % ||T1||/||T2|| : 5.3349 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 | | 0.463620 | | 2 1 | 1 2 | 16 | | 0.821308 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.039180 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.041336 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.067639 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.063590 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.081379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.196576 Printed all double excitations greater than 0.036847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6867 % Double Excitation Contribution (+/-): 0.5729 % / 1.7404 % ||T1||/||T2|| : 6.4983 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 | | 0.896796 | | 1 2 | 3 1 | 48 | | -0.298347 | | 2 1 | 1 2 | 16 | | -0.241601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.063896 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.049812 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.056897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030419 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2130874517 5.7984045180 2 0.3968706205 10.7993989372 3 0.4362947606 11.8721843601 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.828611590956456 @@ 3 2 -112.644828422094974 @@ 3 3 -112.605404282014376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7560 % Double Excitation Contribution : 8.2440 % ||T1||/||T2|| : 3.3362 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 | | 0.941950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.077124 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.112667 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.133423 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.068093 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.076712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191579 Printed all double excitations greater than 0.057425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0587 % Double Excitation Contribution : 7.9413 % ||T1||/||T2|| : 3.4048 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 | 52 | | 0.901832 | | 1 3 | 3 1 | 54 | | -0.258964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.063089 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.122927 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.152886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.191894 Printed all double excitations greater than 0.056360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2511 % Double Excitation Contribution : 15.7489 % ||T1||/||T2|| : 2.3129 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 | 52 | | 0.387591 | | 3 1 | 1 2 | 16 | | 0.790317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 2 2 1 | 19 2 | 97 | 0.088096 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094068 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.184515 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.219802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.183577 Printed all double excitations greater than 0.079370 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 3 4.91417122D-01 5.98805526D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16963978 2 0.36378693 3 0.49141712 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00598806 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1699850538 4.6255286079 2 0.3365899356 9.1590780575 3 0.3698322609 10.0636477447 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.871713988872955 @@ 3 2 -112.705109107083430 @@ 3 3 -112.671866781733087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0478 % Double Excitation Contribution (+/-): 0.5661 % / 1.3860 % ||T1||/||T2|| : 7.0870 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 | 16 | | 0.199766 | | 3 1 | 1 3 | 31 | | 0.950914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.055263 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.041699 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.042473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6057 % Double Excitation Contribution (+/-): 0.8458 % / 2.5485 % ||T1||/||T2|| : 5.3349 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 | 52 | | 0.463623 | | 3 1 | 1 2 | 16 | | 0.821307 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.039180 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.081379 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.067639 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.041336 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.063590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.196576 Printed all double excitations greater than 0.036847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6867 % Double Excitation Contribution (+/-): 0.5729 % / 1.7404 % ||T1||/||T2|| : 6.4983 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 | 52 | | 0.896795 | | 1 3 | 3 1 | 54 | | -0.298347 | | 3 1 | 1 2 | 16 | | -0.241603 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.056897 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.063896 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.049812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197673 Printed all double excitations greater than 0.030419 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1913086882 5.2057742185 2 0.2028320704 5.5193413978 3 0.5890423181 16.0286568351 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.850390354391024 @@ 4 2 -112.838866972234413 @@ 4 3 -112.452656724487156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1073 % Double Excitation Contribution : 10.8927 % ||T1||/||T2|| : 2.8601 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 | 34 | | -0.656971 | | 3 2 | 1 1 | 19 | | 0.657022 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.129447 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.129437 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.129443 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.129453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.188793 Printed all double excitations greater than 0.066008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0572 % Double Excitation Contribution : 12.9428 % ||T1||/||T2|| : 2.5935 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 | 34 | | 0.649370 | | 3 2 | 1 1 | 19 | | 0.649372 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.147523 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.137904 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.147524 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.137902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.186609 Printed all double excitations greater than 0.071952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7589 % Double Excitation Contribution : 15.2411 % ||T1||/||T2|| : 2.3582 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 | 35 | | 0.632022 | | 3 2 | 2 1 | 20 | | 0.631944 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.158893 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.164157 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.164175 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.158876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.184129 Printed all double excitations greater than 0.078080 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1695499945 4.6136900420 2 0.1892553016 5.1498987268 3 0.5909674354 16.0810419405 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.872149048177434 @@ 4 2 -112.852443740992101 @@ 4 3 -112.450731607227127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1318 % Double Excitation Contribution (+/-): 0.4710 % / 2.3972 % ||T1||/||T2|| : 5.8193 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 | 34 | | 0.685447 | | 3 2 | 1 1 | 19 | | 0.685412 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.061615 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.056578 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061619 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.056575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197111 Printed all double excitations greater than 0.033872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4461 % Double Excitation Contribution (+/-): 0.5135 % / 3.0404 % ||T1||/||T2|| : 5.2094 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 | 34 | | -0.683597 | | 3 2 | 1 1 | 19 | | 0.683602 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.072139 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.062040 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.072140 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.062042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196414 Printed all double excitations greater than 0.037703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7505 % Double Excitation Contribution (+/-): 1.3610 % / 3.8885 % ||T1||/||T2|| : 4.2485 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 | 35 | | 0.670931 | | 3 2 | 2 1 | 20 | | 0.670714 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.061296 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.081145 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.061279 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.083885 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.083906 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.081123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.194680 Printed all double excitations greater than 0.045823 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.0416990426360542 Iter. 1: Coupled cluster CCSD energy : -112.8676569751811485 Iter. 2: Coupled cluster CCSD energy : -112.9335035657697688 Iter. 3: Coupled cluster CCSD energy : -112.9525256969909179 Iter. 4: Coupled cluster CCSD energy : -112.9509217065271969 Iter. 5: Coupled cluster CCSD energy : -112.9490759869786274 Iter. 6: Coupled cluster CCSD energy : -112.9483080498677481 Iter. 7: Coupled cluster CCSD energy : -112.9478789282338766 Iter. 8: Coupled cluster CCSD energy : -112.9478325906519700 Iter. 9: Coupled cluster CCSD energy : -112.9478189432918072 Iter. 10: Coupled cluster CCSD energy : -112.9478240757809289 Iter. 11: Coupled cluster CCSD energy : -112.9478157741155684 Iter. 12: Coupled cluster CCSD energy : -112.9478163390143237 Iter. 13: Coupled cluster CCSD energy : -112.9478154158233849 Iter. 14: Coupled cluster CCSD energy : -112.9478152484623763 Iter. 15: Coupled cluster CCSD energy : -112.9478151339944674 Iter. 16: Coupled cluster CCSD energy : -112.9478152059296292 Iter. 17: Coupled cluster CCSD energy : -112.9478151857145320 Iter. 18: Coupled cluster CCSD energy : -112.9478151923778881 CCSD energy converged to within 0.10D-07 is -112.947815192378 Final 2-norm of the CC vector function: 6.57476707D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5333646016 Total RSTAR energy: -113.0416990426 Total CCSD energy: -112.9478151924 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1370665606 3.7297708422 2 0.2446108781 6.6562005857 3 0.4882362934 13.2855853661 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.810748631801616 @@ 1 2 -112.703204314285188 @@ 1 3 -112.459578898935959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2511 % Double Excitation Contribution : 8.7489 % ||T1||/||T2|| : 3.2296 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 | 82 | | 0.666032 | | 3 3 | 1 1 | 97 | | -0.666032 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.147796 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.147796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9278 % Double Excitation Contribution : 9.0722 % ||T1||/||T2|| : 3.1659 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 | | 0.391164 | | 1 1 | 3 3 | 57 | | -0.218177 | | 2 2 | 1 1 | 82 | | 0.583440 | | 3 3 | 1 1 | 97 | | 0.583440 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.125796 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.129680 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.125796 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.078136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190712 Printed all double excitations greater than 0.060240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2646 % Double Excitation Contribution : 14.7354 % ||T1||/||T2|| : 2.4055 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 | | 0.288570 | | 1 1 | 1 3 | 55 | | 0.744109 | | 1 1 | 2 3 | 56 | | -0.208520 | | 2 2 | 1 1 | 82 | | -0.242976 | | 3 3 | 1 1 | 97 | | -0.242976 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.103304 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.103304 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.084321 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.084321 | | 2 2 1 1 | 1 1 3 2 | 31 16 | 6697 | -0.084937 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.088207 | | 1 2 2 1 | 1 1 1 2 | 46 16 | 7267 | 0.080206 | | 3 3 1 1 | 1 1 3 2 | 31 16 | 9778 | -0.084937 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.088207 | | 1 3 3 1 | 1 1 1 2 | 52 16 | 10639 | 0.080206 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.086479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.184678 Printed all double excitations greater than 0.076773 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0877817535 2.3886630225 2 0.1139848314 3.1016850424 3 0.3128165730 8.5121719555 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.860033438827955 @@ 1 2 -112.833830360938876 @@ 1 3 -112.634998619365263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2492 % Double Excitation Contribution (+/-): 0.9055 % / 0.8453 % ||T1||/||T2|| : 7.4911 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 | 82 | | 0.687114 | | 3 3 | 1 1 | 97 | | 0.687114 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.027570 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.028471 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.027570 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.028471 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.068577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198241 Printed all double excitations greater than 0.026464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7585 % Double Excitation Contribution (+/-): 0.2787 % / 1.9628 % ||T1||/||T2|| : 6.6039 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 | 82 | | -0.688695 | | 3 3 | 1 1 | 97 | | 0.688695 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.029948 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.029948 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.098417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5245 % Double Excitation Contribution (+/-): 0.2819 % / 1.1937 % ||T1||/||T2|| : 8.1715 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 | | 0.895627 | | 1 1 | 3 3 | 57 | | -0.394882 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.038049 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.038049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024294 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1757182260 4.7815361615 2 0.3347924398 9.1101657111 3 0.4002244254 10.8906606110 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.772096966337315 @@ 2 2 -112.613022752536452 @@ 2 3 -112.547590766932842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9362 % Double Excitation Contribution : 7.0638 % ||T1||/||T2|| : 3.6272 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 | | 0.946384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.078244 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.079302 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.059112 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.117124 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.067433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192807 Printed all double excitations greater than 0.053156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4351 % Double Excitation Contribution : 9.5649 % ||T1||/||T2|| : 3.0749 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 | | 0.877356 | | 1 2 | 3 1 | 48 | | -0.324160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.074658 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.164486 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.092927 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.068691 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.069037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.190195 Printed all double excitations greater than 0.061854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.9411 % Double Excitation Contribution : 44.0589 % ||T1||/||T2|| : 1.1268 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 | | 0.191137 | | 2 1 | 1 2 | 16 | | 0.695894 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.237061 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.403173 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.175262 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.277472 | | 2 1 3 3 | 13 3 1 1 | 46 54 | 11248 | 0.186668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.149588 Printed all double excitations greater than 0.132754 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1303372844 3.5466579220 2 0.2928110408 7.9677937324 3 0.3203994065 8.7185113504 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.817477908002928 @@ 2 2 -112.655004151567582 @@ 2 3 -112.627415785896090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4429 % Double Excitation Contribution (+/-): 0.2512 % / 1.3059 % ||T1||/||T2|| : 7.9512 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 | | 0.959210 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.037841 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.048659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6301 % Double Excitation Contribution (+/-): 0.2437 % / 2.1261 % ||T1||/||T2|| : 6.4184 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 | | 0.839566 | | 1 2 | 3 1 | 48 | | -0.337100 | | 2 1 | 1 2 | 16 | | 0.362224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.074499 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.047819 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.037230 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.032237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3442 % Double Excitation Contribution (+/-): 0.4494 % / 5.2064 % ||T1||/||T2|| : 4.0842 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 | | 0.438489 | | 2 1 | 1 2 | 16 | | -0.814455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.065460 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.060324 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.048732 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.095178 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.105034 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.089813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.194262 Printed all double excitations greater than 0.047564 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1757182260 4.7815361615 2 0.3347924398 9.1101657111 3 0.4002244254 10.8906606110 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.772096966337315 @@ 3 2 -112.613022752536466 @@ 3 3 -112.547590766932828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9362 % Double Excitation Contribution : 7.0638 % ||T1||/||T2|| : 3.6272 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 | | 0.946384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.078244 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.059112 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.079302 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.067433 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.117124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192807 Printed all double excitations greater than 0.053156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4351 % Double Excitation Contribution : 9.5649 % ||T1||/||T2|| : 3.0749 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 | 52 | | 0.877356 | | 1 3 | 3 1 | 54 | | -0.324160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.069037 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.074658 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.092927 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.068691 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.164486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.190195 Printed all double excitations greater than 0.061854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.9411 % Double Excitation Contribution : 44.0589 % ||T1||/||T2|| : 1.1268 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 | 52 | | 0.191137 | | 3 1 | 1 2 | 16 | | 0.695894 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.237061 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.175262 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.403173 | | 3 2 2 1 | 10 15 1 2 | 28 30 | 10078 | 0.186668 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.277472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.149588 Printed all double excitations greater than 0.132754 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1303372844 3.5466579226 2 0.2928110408 7.9677937319 3 0.3203994065 8.7185113505 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.817477907981925 @@ 3 2 -112.655004151587605 @@ 3 3 -112.627415785893689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4429 % Double Excitation Contribution (+/-): 0.2512 % / 1.3059 % ||T1||/||T2|| : 7.9512 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 | | 0.959210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.037841 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.048659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6301 % Double Excitation Contribution (+/-): 0.2437 % / 2.1261 % ||T1||/||T2|| : 6.4184 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 | 52 | | 0.839566 | | 1 3 | 3 1 | 54 | | -0.337100 | | 3 1 | 1 2 | 16 | | 0.362224 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.047819 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.037230 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.074499 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.032237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3442 % Double Excitation Contribution (+/-): 0.4494 % / 5.2064 % ||T1||/||T2|| : 4.0842 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 | 52 | | 0.438489 | | 3 1 | 1 2 | 16 | | -0.814455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.060324 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.065460 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.095178 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.089813 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.048732 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.105034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.194262 Printed all double excitations greater than 0.047564 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1342399397 3.6528545763 2 0.1370670786 3.7297849397 3 0.5019631404 13.6591118724 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.813575252649287 @@ 4 2 -112.810748113728792 @@ 4 3 -112.445852051988808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3108 % Double Excitation Contribution : 9.6892 % ||T1||/||T2|| : 3.0530 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 | 34 | | -0.662603 | | 3 2 | 1 1 | 19 | | 0.662603 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.121994 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.121994 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.121994 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.121994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.190064 Printed all double excitations greater than 0.062255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2465 % Double Excitation Contribution : 12.7535 % ||T1||/||T2|| : 2.6155 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 | 34 | | 0.651253 | | 3 2 | 1 1 | 19 | | 0.651253 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.151277 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.137748 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.151277 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.137748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.186812 Printed all double excitations greater than 0.071424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1948 % Double Excitation Contribution : 98.8052 % ||T1||/||T2|| : 0.1100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | -0.104511 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | -0.212745 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | -0.212745 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.894351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.021861 Printed all double excitations greater than 0.198802 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1139858841 3.1017136878 2 0.1282271929 3.4892394126 3 0.4572624889 12.4427452692 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.833829308238350 @@ 4 2 -112.819587999461817 @@ 4 3 -112.490552703516713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7585 % Double Excitation Contribution (+/-): 0.2787 % / 1.9628 % ||T1||/||T2|| : 6.6040 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 | 34 | | 0.688703 | | 3 2 | 1 1 | 19 | | 0.688683 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.055143 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.043270 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.055144 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043275 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.029949 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.029949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9765 % Double Excitation Contribution (+/-): 0.2577 % / 2.7658 % ||T1||/||T2|| : 5.6634 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 | 34 | | -0.686756 | | 3 2 | 1 1 | 19 | | 0.686704 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.070941 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.051650 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.070944 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.051650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1771 % Double Excitation Contribution (+/-): 7.2661 % / 92.5567 % ||T1||/||T2|| : 0.0421 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 | 34 | | 0.029051 | | 3 2 | 1 1 | 19 | | -0.029050 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.220886 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.249250 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.220942 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.853220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.008417 Printed all double excitations greater than 0.199823 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -112.9478151923778881 Iter. 1: Coupled cluster CC3 energy : -113.0129194960923940 Iter. 2: Coupled cluster CC3 energy : -113.0039129212429287 Iter. 3: Coupled cluster CC3 energy : -113.0104165507531633 Iter. 4: Coupled cluster CC3 energy : -113.0137569015359844 Iter. 5: Coupled cluster CC3 energy : -113.0135410518395247 Iter. 6: Coupled cluster CC3 energy : -113.0137215619903515 Iter. 7: Coupled cluster CC3 energy : -113.0137603914271551 Iter. 8: Coupled cluster CC3 energy : -113.0137715218396011 Iter. 9: Coupled cluster CC3 energy : -113.0137700518173887 Iter. 10: Coupled cluster CC3 energy : -113.0137705361603793 Iter. 11: Coupled cluster CC3 energy : -113.0137707085473977 Iter. 12: Coupled cluster CC3 energy : -113.0137716404891535 Iter. 13: Coupled cluster CC3 energy : -113.0137718031690071 Iter. 14: Coupled cluster CC3 energy : -113.0137719664901965 Iter. 15: Coupled cluster CC3 energy : -113.0137719751185443 CC3 energy converged to within 0.10D-07 is -113.013771975119 Final 2-norm of the CC vector function: 1.46560197D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5333646016 Total RSTAR energy: -112.9478151924 Total CC3 energy: -113.0137719751 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 3 4.54185025D-01 8.30475806D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15845022 2 0.25278151 3 0.45418503 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00830476 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.85271447D-01 2.41689613D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.85271447D-01-2.41689613D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15799654 2 0.28527145 3 0.28527145 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02416896 3 -0.02416896 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82120151D-01 2.81901498D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82120151D-01-2.81901498D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801675 2 0.28212015 3 0.28212015 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02819015 3 -0.02819015 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.81981986D-01 2.78926235D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.81981986D-01-2.78926235D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801839 2 0.28198199 3 0.28198199 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02789262 3 -0.02789262 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82122932D-01 2.75472962D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82122932D-01-2.75472962D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28212293 3 0.28212293 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02754730 3 -0.02754730 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82169343D-01 2.74351258D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82169343D-01-2.74351258D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28216934 3 0.28216934 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02743513 3 -0.02743513 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82212194D-01 2.73568333D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82212194D-01-2.73568333D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28221219 3 0.28221219 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02735683 3 -0.02735683 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82225036D-01 2.73455170D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82225036D-01-2.73455170D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28222504 3 0.28222504 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02734552 3 -0.02734552 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82228688D-01 2.73408736D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82228688D-01-2.73408736D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28222869 3 0.28222869 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02734087 3 -0.02734087 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82225020D-01 2.73403673D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82225020D-01-2.73403673D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28222502 3 0.28222502 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02734037 3 -0.02734037 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82228730D-01 2.73483300D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82228730D-01-2.73483300D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28222873 3 0.28222873 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02734833 3 -0.02734833 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82225967D-01 2.73594100D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82225967D-01-2.73594100D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28222597 3 0.28222597 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02735941 3 -0.02735941 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82220288D-01 2.73578353D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82220288D-01-2.73578353D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28222029 3 0.28222029 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02735784 3 -0.02735784 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82213756D-01 2.73551659D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82213756D-01-2.73551659D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28221376 3 0.28221376 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02735517 3 -0.02735517 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82211908D-01 2.73555172D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82211908D-01-2.73555172D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28221191 3 0.28221191 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02735552 3 -0.02735552 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82213611D-01 2.73454910D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82213611D-01-2.73454910D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28221361 3 0.28221361 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02734549 3 -0.02734549 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82211380D-01 2.73306599D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82211380D-01-2.73306599D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28221138 3 0.28221138 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02733066 3 -0.02733066 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82213292D-01 2.73299212D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82213292D-01-2.73299212D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28221329 3 0.28221329 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02732992 3 -0.02732992 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82213059D-01 2.73301225D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82213059D-01-2.73301225D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28221306 3 0.28221306 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02733012 3 -0.02733012 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82172091D-01 2.73132620D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82172091D-01-2.73132620D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28217209 3 0.28217209 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02731326 3 -0.02731326 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82158034D-01 2.73005356D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82158034D-01-2.73005356D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28215803 3 0.28215803 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02730054 3 -0.02730054 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82154826D-01 2.72965068D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82154826D-01-2.72965068D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28215483 3 0.28215483 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02729651 3 -0.02729651 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82151235D-01 2.73031980D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82151235D-01-2.73031980D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28215123 3 0.28215123 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02730320 3 -0.02730320 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82143574D-01 2.73036137D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82143574D-01-2.73036137D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28214357 3 0.28214357 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02730361 3 -0.02730361 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82142491D-01 2.73026080D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82142491D-01-2.73026080D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28214249 3 0.28214249 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02730261 3 -0.02730261 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82146109D-01 2.73000730D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82146109D-01-2.73000730D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28214611 3 0.28214611 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02730007 3 -0.02730007 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82146873D-01 2.72962372D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82146873D-01-2.72962372D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28214687 3 0.28214687 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02729624 3 -0.02729624 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82148155D-01 2.72971614D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82148155D-01-2.72971614D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28214816 3 0.28214816 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02729716 3 -0.02729716 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82148452D-01 2.72920624D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82148452D-01-2.72920624D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28214845 3 0.28214845 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02729206 3 -0.02729206 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82150324D-01 2.72903202D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82150324D-01-2.72903202D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28215032 3 0.28215032 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02729032 3 -0.02729032 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82149034D-01 2.72887195D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82149034D-01-2.72887195D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28214903 3 0.28214903 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02728872 3 -0.02728872 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82145046D-01 2.72865077D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82145046D-01-2.72865077D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28214505 3 0.28214505 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02728651 3 -0.02728651 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82142964D-01 2.72856439D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82142964D-01-2.72856439D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28214296 3 0.28214296 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02728564 3 -0.02728564 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82140691D-01 2.72826773D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82140691D-01-2.72826773D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28214069 3 0.28214069 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02728268 3 -0.02728268 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82137924D-01 2.72789440D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82137924D-01-2.72789440D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28213792 3 0.28213792 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02727894 3 -0.02727894 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.82133183D-01 2.72782738D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.82133183D-01-2.72782738D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15801589 2 0.28213318 3 0.28213318 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02727827 3 -0.02727827 ==== 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 15:31:55 2019 Host name : nazare087.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 56 minutes 0 seconds Total wall time used in DALTON: 5 minutes 39 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 ========================