************************************************************************ *************** 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 14:37:05 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ 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-pVDZ" 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 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: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 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: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.04 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 14:37:05 2019 Host name : nazare079.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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** 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 -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.285762703 1.86D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.998275 @ MULPOP C 0.85; O -0.85; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.299753796 2.00D+00 -1.40D-02 5 1 1 0 Virial theorem: -V/T = 2.022634 @ MULPOP C -0.30; O 0.30; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.495190289 2.46D-01 -1.95D-01 5 1 1 0 Virial theorem: -V/T = 2.010754 @ MULPOP C 0.28; O -0.28; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.501345497 8.92D-02 -6.16D-03 5 1 1 0 Virial theorem: -V/T = 2.009510 @ MULPOP C 0.41; O -0.41; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.503042911 5.13D-02 -1.70D-03 5 1 1 0 Virial theorem: -V/T = 2.009483 @ MULPOP C 0.42; O -0.42; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -112.504229885 1.83D-02 -1.19D-03 5 1 1 0 Virial theorem: -V/T = 2.009392 @ MULPOP C 0.42; O -0.42; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.504408830 2.17D-03 -1.79D-04 5 1 1 0 Virial theorem: -V/T = 2.009267 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 8 -112.504410223 4.62D-04 -1.39D-06 5 1 1 0 Virial theorem: -V/T = 2.009258 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 9 -112.504410257 1.06D-04 -3.32D-08 5 1 1 0 Virial theorem: -V/T = 2.009255 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 10 -112.504410257 8.68D-06 -7.21D-10 5 1 1 0 Virial theorem: -V/T = 2.009254 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 11 -112.504410257 2.57D-06 -7.28D-12 5 1 1 0 Virial theorem: -V/T = 2.009254 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 12 -112.504410257 5.79D-07 -1.02D-12 5 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -112.504410257262 5.79D-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 -20.64546494 -11.51406093 -1.27787897 -0.79717782 -0.52378162 0.24105709 0.59576672 0.61993002 1.19503505 1.31555178 1.67515438 1.85054339 2.50154966 2.95773029 3.48436176 5.83400948 2 B1 -0.49097623 0.01194667 0.64959988 1.20305194 1.42423226 3.09137095 3 B2 -0.49097623 0.01194667 0.64959988 1.20305194 1.42423226 3.09137095 4 A2 1.31555178 2.95773029 E(LUMO) : 0.01194667 au (symmetry 2) - E(HOMO) : -0.49097623 au (symmetry 3) ------------------------------------------ gap : 0.50292290 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.034 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.504410257262 @ Nuclear repulsion: 16.000000000000 @ Electronic energy: -128.504410257262 @ Final gradient norm: 0.000000579328 Date and time (Linux) : Wed Oct 9 14:37:05 2019 Host name : nazare079.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 -0.0000 0.9997 -0.0015 0.0232 0.0003 -0.0006 -0.4993 2 C :s 0.0001 -0.0005 0.2791 0.9940 0.2834 0.3522 -2.1072 3 C :s 0.0011 0.0028 -0.0739 -0.1488 0.1259 0.3767 2.9008 4 C :pz 0.0004 0.0022 0.1542 -0.0336 -0.7084 0.6060 0.8830 5 C :pz 0.0006 -0.0013 -0.0468 -0.0250 0.1106 0.6489 -0.9594 6 C :dxx -0.0001 -0.0009 -0.0046 -0.0001 0.0030 0.0115 -0.1358 7 C :dyy -0.0001 -0.0009 -0.0046 -0.0001 0.0030 0.0115 -0.1358 8 C :dzz 0.0000 -0.0003 0.0163 0.0091 -0.0309 -0.0176 -0.1812 9 O :s 1.0003 0.0001 -0.0043 -0.0029 -0.0003 0.0271 -0.0374 10 O :s 0.0022 0.0006 0.8959 -0.3652 0.1414 -0.2366 -0.2029 11 O :s -0.0010 -0.0005 -0.0127 -0.0561 0.0754 -0.6155 0.1928 12 O :pz -0.0016 -0.0004 -0.0749 -0.3181 0.6100 0.5887 0.1172 13 O :pz 0.0018 0.0006 0.0042 0.0154 0.0172 0.3936 -0.0242 14 O :dxx -0.0005 0.0001 -0.0026 -0.0011 0.0015 0.0095 -0.0119 15 O :dyy -0.0005 0.0001 -0.0026 -0.0011 0.0015 0.0095 -0.0119 16 O :dzz -0.0007 -0.0001 0.0043 0.0107 -0.0130 0.0109 -0.0072 Orbital 8 9 10 11 12 13 14 1 C :s 0.4035 -0.0559 0.0000 -0.0405 0.2400 0.1850 -0.0000 2 C :s 1.7052 -0.1984 0.0000 0.0348 0.9405 2.6078 -0.0000 3 C :s -2.5350 -0.0813 -0.0000 -0.0418 -2.0681 0.2931 0.0000 4 C :pz 1.1510 -0.3233 0.0000 -0.3428 -0.2431 0.0585 -0.0000 5 C :pz -1.8125 0.0281 -0.0000 0.1101 -1.0991 0.1647 0.0000 6 C :dxx 0.1009 0.0909 -0.4992 -0.2909 0.2332 -0.7677 -0.0308 7 C :dyy 0.1009 0.0909 0.4992 -0.2909 0.2332 -0.7677 0.0308 8 C :dzz 0.0705 -0.2832 -0.0000 0.2832 -0.5545 -0.7005 0.0000 9 O :s -0.0410 0.1947 -0.0000 -0.3260 -0.6427 0.1384 -0.0000 10 O :s -0.0452 0.9801 -0.0000 -1.4291 -2.3938 0.6236 -0.0000 11 O :s 0.8710 -0.9543 -0.0000 1.7994 4.4425 -0.9427 0.0000 12 O :pz 0.3648 1.0295 -0.0000 0.9683 0.0001 -0.2336 0.0000 13 O :pz -0.4863 -1.6308 0.0000 -1.1610 -1.1037 0.2631 -0.0000 14 O :dxx -0.0253 0.0668 -0.0175 -0.0648 -0.0906 0.0455 0.4999 15 O :dyy -0.0253 0.0668 0.0175 -0.0648 -0.0906 0.0455 -0.4999 16 O :dzz 0.0256 0.0367 0.0000 -0.0937 -0.2421 -0.0515 -0.0000 Orbital 15 1 C :s 0.0726 2 C :s 0.6319 3 C :s -0.5118 4 C :pz -0.5442 5 C :pz -0.2365 6 C :dxx -0.0675 7 C :dyy -0.0675 8 C :dzz -0.5600 9 O :s -0.2701 10 O :s -1.0142 11 O :s 1.7930 12 O :pz 0.0704 13 O :pz -0.7856 14 O :dxx -0.3196 15 O :dyy -0.3196 16 O :dzz 0.6048 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.3204 -0.7845 1.5487 -0.0123 0.1163 0.0246 2 C :px -0.0264 -0.2158 -1.7960 -0.1775 -0.3246 0.1139 3 C :dxz -0.0391 0.0111 0.0401 0.4545 -0.8978 0.3089 4 O :px -0.8294 0.4272 0.0685 -1.2405 -0.6836 0.0958 5 O :px -0.0530 0.1122 0.0869 1.4142 1.1238 -0.2083 6 O :dxz 0.0185 0.0071 -0.0125 -0.0324 0.1296 1.0082 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.3204 -0.7845 1.5487 -0.0123 0.1163 0.0246 2 C :py -0.0264 -0.2158 -1.7960 -0.1775 -0.3246 0.1139 3 C :dyz -0.0391 0.0111 0.0401 0.4545 -0.8978 0.3089 4 O :py -0.8294 0.4272 0.0685 -1.2405 -0.6836 0.0958 5 O :py -0.0530 0.1122 0.0869 1.4142 1.1238 -0.2083 6 O :dyz 0.0185 0.0071 -0.0125 -0.0324 0.1296 1.0082 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9985 -0.0615 2 O :dxy -0.0351 0.9997 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:37:05 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -112.8797296893575890 Iter. 1: Coupled cluster CC2 energy : -112.8700032634453692 Iter. 2: Coupled cluster CC2 energy : -112.9106200131519273 Iter. 3: Coupled cluster CC2 energy : -112.9619924777119593 Iter. 4: Coupled cluster CC2 energy : -112.9562438033902367 Iter. 5: Coupled cluster CC2 energy : -112.9550129839663128 Iter. 6: Coupled cluster CC2 energy : -112.9559804206834599 Iter. 7: Coupled cluster CC2 energy : -112.9561380108388562 Iter. 8: Coupled cluster CC2 energy : -112.9560285654058589 Iter. 9: Coupled cluster CC2 energy : -112.9560427706168753 Iter. 10: Coupled cluster CC2 energy : -112.9560378711751696 Iter. 11: Coupled cluster CC2 energy : -112.9560435391114765 Iter. 12: Coupled cluster CC2 energy : -112.9560441496046366 Iter. 13: Coupled cluster CC2 energy : -112.9560446720698934 Iter. 14: Coupled cluster CC2 energy : -112.9560450585927498 Iter. 15: Coupled cluster CC2 energy : -112.9560451556794192 Iter. 16: Coupled cluster CC2 energy : -112.9560451884290586 Iter. 17: Coupled cluster CC2 energy : -112.9560451835812671 CC2 energy converged to within 0.10D-07 is -112.956045183581 Final 2-norm of the CC vector function: 4.73415049D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5044102573 Total MP2 energy: -112.8797296894 Total CC2 energy: -112.9560451836 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2117006851 5.7606686803 2 0.2390046276 6.5036467491 3 0.4855638396 13.2128641967 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.744344498461444 @@ 1 2 -112.717040555997457 @@ 1 3 -112.470481344021650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9105 % Double Excitation Contribution : 8.0895 % ||T1||/||T2|| : 3.3707 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 | 56 | | 0.672362 | | 3 3 | 1 1 | 61 | | -0.672362 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063492 | | 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.063492 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.145774 | | 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.060409 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.145774 | | 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.060409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191740 Printed all double excitations greater than 0.056884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7666 % Double Excitation Contribution : 14.2334 % ||T1||/||T2|| : 2.4547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.274408 | | 2 2 | 1 1 | 56 | | 0.613406 | | 3 3 | 1 1 | 61 | | 0.613406 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.144766 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.241863 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.144766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.185220 Printed all double excitations greater than 0.075454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2767 % Double Excitation Contribution : 9.7233 % ||T1||/||T2|| : 3.0471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.252344 | | 1 1 | 1 5 | 45 | | 0.866711 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.106397 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.133736 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.133736 | | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.065709 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.110094 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.065709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.190028 Printed all double excitations greater than 0.062364 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 45 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1443682229 3.9284591821 2 0.1742826171 4.7424712541 3 0.3522002720 9.5838569193 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.811676960641677 @@ 1 2 -112.781762566515241 @@ 1 3 -112.603844911615042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8466 % Double Excitation Contribution (+/-): 1.5229 % / 0.6305 % ||T1||/||T2|| : 6.7408 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 | 56 | | 0.691091 | | 3 3 | 1 1 | 61 | | 0.691091 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.030182 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.030182 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.100694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197835 Printed all double excitations greater than 0.029349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3888 % Double Excitation Contribution (+/-): 0.4144 % / 2.1968 % ||T1||/||T2|| : 6.1071 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 | 56 | | 0.691788 | | 3 3 | 1 1 | 61 | | -0.691788 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.117376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2298 % Double Excitation Contribution (+/-): 0.5966 % / 1.1736 % ||T1||/||T2|| : 7.4493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.958316 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.043564 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.054681 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.043564 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.054681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.198222 Printed all double excitations greater than 0.026610 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2193227753 5.9680763034 2 0.4105075534 11.1704787553 3 0.4477017159 12.1825834031 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.736722408327111 @@ 2 2 -112.545537630231181 @@ 2 3 -112.508343467672276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2003 % Double Excitation Contribution : 7.7997 % ||T1||/||T2|| : 3.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.951166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.137421 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.115898 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.090359 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.075031 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.066714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.192042 Printed all double excitations greater than 0.055856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8038 % Double Excitation Contribution : 7.1962 % ||T1||/||T2|| : 3.5911 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 | 26 | | 0.930125 | | 2 1 | 1 4 | 16 | | -0.200127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.146741 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.115813 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.062598 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.065235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192669 Printed all double excitations greater than 0.053651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0411 % Double Excitation Contribution : 14.9589 % ||T1||/||T2|| : 2.3843 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 | 26 | | 0.457825 | | 2 1 | 1 4 | 16 | | 0.778704 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 5 2 | 22 19 | 706 | 0.089976 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108501 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.218345 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.184178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.184435 Printed all double excitations greater than 0.077354 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1733965468 4.7183600554 2 0.3414607983 9.2916209753 3 0.3790725627 10.3150891469 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.782648636792146 @@ 2 2 -112.614584385276302 @@ 2 3 -112.576972620888810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1670 % Double Excitation Contribution (+/-): 0.5388 % / 1.2942 % ||T1||/||T2|| : 7.3182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.200969 | | 2 1 | 1 5 | 21 | | 0.959449 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.043039 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.043866 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.057076 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.029320 | | 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.030082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6426 % Double Excitation Contribution (+/-): 0.8291 % / 2.5283 % ||T1||/||T2|| : 5.3652 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 | 26 | | 0.455338 | | 2 1 | 1 4 | 16 | | 0.848215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.048074 | | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.038616 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.071013 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.067117 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.085725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9729 % Double Excitation Contribution (+/-): 0.4881 % / 1.5390 % ||T1||/||T2|| : 6.9521 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 | 26 | | 0.945073 | | 2 1 | 1 4 | 16 | | -0.217986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.062672 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.047979 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.055231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197963 Printed all double excitations greater than 0.028475 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2193227753 5.9680763034 2 0.4105075534 11.1704787553 3 0.4477017159 12.1825834031 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.736722408327111 @@ 3 2 -112.545537630231181 @@ 3 3 -112.508343467672276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2003 % Double Excitation Contribution : 7.7997 % ||T1||/||T2|| : 3.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.951166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.115898 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.137421 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.066714 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.090359 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.075031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.192042 Printed all double excitations greater than 0.055856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8038 % Double Excitation Contribution : 7.1962 % ||T1||/||T2|| : 3.5911 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 | 28 | | 0.930125 | | 3 1 | 1 4 | 16 | | -0.200127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.065235 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.115813 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.062598 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.146741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192669 Printed all double excitations greater than 0.053651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0411 % Double Excitation Contribution : 14.9589 % ||T1||/||T2|| : 2.3843 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 | 28 | | 0.457825 | | 3 1 | 1 4 | 16 | | 0.778704 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.108501 | | 4 1 2 1 | 2 8 1 2 | 27 19 | 711 | 0.089976 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.184178 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.218345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.184435 Printed all double excitations greater than 0.077354 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1733965468 4.7183600554 2 0.3414607983 9.2916209753 3 0.3790725627 10.3150891469 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.782648636792146 @@ 3 2 -112.614584385276302 @@ 3 3 -112.576972620888810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1670 % Double Excitation Contribution (+/-): 0.5388 % / 1.2942 % ||T1||/||T2|| : 7.3182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.200969 | | 3 1 | 1 5 | 21 | | 0.959449 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.057076 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.043039 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.029320 | | 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.030082 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.043866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6426 % Double Excitation Contribution (+/-): 0.8291 % / 2.5283 % ||T1||/||T2|| : 5.3652 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 | 28 | | 0.455338 | | 3 1 | 1 4 | 16 | | 0.848215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.048074 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.085725 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.071013 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.038616 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.067117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9729 % Double Excitation Contribution (+/-): 0.4881 % / 1.5390 % ||T1||/||T2|| : 6.9521 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 | 28 | | 0.945073 | | 3 1 | 1 4 | 16 | | -0.217986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.055231 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.062672 | | 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.047979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197963 Printed all double excitations greater than 0.028475 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1990595326 5.4166854235 2 0.2117051699 5.7607907174 3 0.7534764111 20.5031361152 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.756985650934411 @@ 4 2 -112.744340013681850 @@ 4 3 -112.202568772494089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9318 % Double Excitation Contribution : 10.0682 % ||T1||/||T2|| : 2.9887 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 | 16 | | 0.665128 | | 3 2 | 1 1 | 11 | | -0.665027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.129235 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.129237 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.129254 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.129257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.189665 Printed all double excitations greater than 0.063461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8791 % Double Excitation Contribution : 12.1209 % ||T1||/||T2|| : 2.6926 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 | 16 | | 0.657434 | | 3 2 | 1 1 | 11 | | 0.657467 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.147622 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.137482 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.137473 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.147616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.187488 Printed all double excitations greater than 0.069630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0340 % Double Excitation Contribution : 17.9660 % ||T1||/||T2|| : 2.1368 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 | 17 | | 0.624095 | | 3 2 | 2 1 | 12 | | 0.624349 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.172292 | | 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.171491 | | 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.171429 | | 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.172225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.181145 Printed all double excitations greater than 0.084773 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1742847916 4.7425304274 2 0.1952425113 5.3128189879 3 0.7554518619 20.5568908660 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.781760391938207 @@ 4 2 -112.760802672327003 @@ 4 3 -112.200593321693631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3888 % Double Excitation Contribution (+/-): 0.4143 % / 2.1968 % ||T1||/||T2|| : 6.1071 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 | 16 | | 0.691777 | | 3 2 | 1 1 | 11 | | 0.691799 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.061313 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.056067 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.056060 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.061315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7350 % Double Excitation Contribution (+/-): 0.4497 % / 2.8153 % ||T1||/||T2|| : 5.4431 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 | 16 | | 0.689809 | | 3 2 | 1 1 | 11 | | -0.689789 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.071914 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.061339 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.061335 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.071919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.036139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8273 % Double Excitation Contribution (+/-): 1.4475 % / 4.7252 % ||T1||/||T2|| : 3.8988 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 | 17 | | 0.670035 | | 3 2 | 2 1 | 12 | | 0.669714 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.063383 | | 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.088107 | | 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.087721 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.063415 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.087765 | | 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.088150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193729 Printed all double excitations greater than 0.049690 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.9560451835812671 Iter. 1: Coupled cluster CCSD energy : -112.7896319935143481 Iter. 2: Coupled cluster CCSD energy : -112.8537293300885267 Iter. 3: Coupled cluster CCSD energy : -112.8713233241752079 Iter. 4: Coupled cluster CCSD energy : -112.8705399699764342 Iter. 5: Coupled cluster CCSD energy : -112.8686236346720051 Iter. 6: Coupled cluster CCSD energy : -112.8679199782709759 Iter. 7: Coupled cluster CCSD energy : -112.8675678337307886 Iter. 8: Coupled cluster CCSD energy : -112.8674999850781262 Iter. 9: Coupled cluster CCSD energy : -112.8674798382876645 Iter. 10: Coupled cluster CCSD energy : -112.8674895162682361 Iter. 11: Coupled cluster CCSD energy : -112.8674824135679557 Iter. 12: Coupled cluster CCSD energy : -112.8674812154278442 Iter. 13: Coupled cluster CCSD energy : -112.8674808532025224 Iter. 14: Coupled cluster CCSD energy : -112.8674808166353358 Iter. 15: Coupled cluster CCSD energy : -112.8674807733175527 Iter. 16: Coupled cluster CCSD energy : -112.8674807854632860 Iter. 17: Coupled cluster CCSD energy : -112.8674807835018612 CCSD energy converged to within 0.10D-07 is -112.867480783502 Final 2-norm of the CC vector function: 4.36203020D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5044102573 Total RSTAR energy: -112.9560451836 Total CCSD energy: -112.8674807835 +--------------------------------------------+ ! 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: 3902 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 0.1383012964 3.7633697133 2 0.2525678843 6.8727217389 3 0.5134542968 13.9718021436 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.729179487094754 @@ 1 2 -112.614912899196582 @@ 1 3 -112.354026486732991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1224 % Double Excitation Contribution : 8.8776 % ||T1||/||T2|| : 3.2038 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 | 56 | | 0.670132 | | 3 3 | 1 1 | 61 | | -0.670132 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.161406 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.161406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190916 Printed all double excitations greater than 0.059591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4878 % Double Excitation Contribution : 9.5122 % ||T1||/||T2|| : 3.0843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.448618 | | 2 2 | 1 1 | 56 | | 0.579032 | | 3 3 | 1 1 | 61 | | 0.579032 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.137271 | | 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.135265 | | 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.137271 | | 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.094532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.190250 Printed all double excitations greater than 0.061684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.4712 % Double Excitation Contribution : 61.5288 % ||T1||/||T2|| : 0.7907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.219558 | | 1 1 | 1 5 | 45 | | 0.492153 | | 2 2 | 1 1 | 56 | | -0.186596 | | 3 3 | 1 1 | 61 | | -0.186596 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | -0.206443 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.428187 | | 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.206443 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.428187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9011 Printed all single excitations greater than 0.124050 Printed all double excitations greater than 0.156881 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.0850313235 2.3138200131 2 0.1140146150 3.1024954939 3 0.3175687871 8.6414862784 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.782449460023329 @@ 1 2 -112.753466168518813 @@ 1 3 -112.549911996420164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3436 % Double Excitation Contribution (+/-): 0.9070 % / 0.7495 % ||T1||/||T2|| : 7.7052 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 | 56 | | 0.692715 | | 3 3 | 1 1 | 61 | | 0.692715 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.032330 | | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.033970 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.032330 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.033970 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.071634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7632 % Double Excitation Contribution (+/-): 0.2435 % / 1.9933 % ||T1||/||T2|| : 6.6111 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 | 56 | | 0.693777 | | 3 3 | 1 1 | 61 | | -0.693777 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.035599 | | 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.035599 | | 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.106549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.029912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5508 % Double Excitation Contribution (+/-): 0.2654 % / 1.1838 % ||T1||/||T2|| : 8.2464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.961802 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.027150 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.043345 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.027150 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.043345 | | 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.026179 | | 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.026179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024077 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.1797105063 4.8901716327 2 0.3423645582 9.3162135331 3 0.3985517820 10.8451456669 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.687770277230783 @@ 2 2 -112.525116225299186 @@ 2 3 -112.468929001527158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7304 % Double Excitation Contribution : 7.2696 % ||T1||/||T2|| : 3.5715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.952523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.084755 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.062536 | | 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.092557 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.131780 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.073084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192593 Printed all double excitations greater than 0.053924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1509 % Double Excitation Contribution : 10.8491 % ||T1||/||T2|| : 2.8666 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 | 26 | | 0.914589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.094841 | | 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.186892 | | 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.102240 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.096058 | | 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.081844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.188839 Printed all double excitations greater than 0.065876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.1614 % Double Excitation Contribution : 50.8386 % ||T1||/||T2|| : 0.9834 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 | 26 | | 0.250366 | | 2 1 | 1 4 | 16 | | 0.638021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.252758 | | 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.438114 | | 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.180960 | | 4 1 1 3 | 2 3 3 1 | 6 30 | 3056 | 0.206890 | | 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.323161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.140230 Printed all double excitations greater than 0.142602 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1320919145 3.5944038362 2 0.2967682051 8.0754736511 3 0.3213565104 8.7445554733 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.735388869013846 @@ 2 2 -112.570712578372749 @@ 2 3 -112.546124273085582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4021 % Double Excitation Contribution (+/-): 0.2444 % / 1.3535 % ||T1||/||T2|| : 7.8473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.968753 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.027057 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.041287 | | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.028265 | | 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.055255 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.025643 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.027917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2461 % Double Excitation Contribution (+/-): 0.2302 % / 2.5237 % ||T1||/||T2|| : 5.9425 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 | 26 | | 0.868238 | | 2 1 | 1 4 | 16 | | 0.418138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.083624 | | 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.052815 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.049060 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | -0.042504 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.049113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7091 % Double Excitation Contribution (+/-): 0.5432 % / 6.7477 % ||T1||/||T2|| : 3.5659 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 | 26 | | 0.539194 | | 2 1 | 1 4 | 16 | | -0.767644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.080850 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.071500 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.055815 | | 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.103619 | | 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.108696 | | 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.132924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192571 Printed all double excitations greater than 0.054003 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.1797105063 4.8901716327 2 0.3423645582 9.3162135331 3 0.3985517820 10.8451456669 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.687770277230769 @@ 3 2 -112.525116225299186 @@ 3 3 -112.468929001527158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7304 % Double Excitation Contribution : 7.2696 % ||T1||/||T2|| : 3.5715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.952523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.062536 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.084755 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.073084 | | 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.092557 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.131780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192593 Printed all double excitations greater than 0.053924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1509 % Double Excitation Contribution : 10.8491 % ||T1||/||T2|| : 2.8666 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 | 28 | | 0.914589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.094841 | | 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.081844 | | 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.102240 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.096058 | | 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.186892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.188839 Printed all double excitations greater than 0.065876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.1614 % Double Excitation Contribution : 50.8386 % ||T1||/||T2|| : 0.9834 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 | 28 | | 0.250366 | | 3 1 | 1 4 | 16 | | 0.638021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.252758 | | 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.180960 | | 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.438114 | | 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.323161 | | 2 2 3 1 | 1 5 1 4 | 16 20 | 2866 | 0.206890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.140230 Printed all double excitations greater than 0.142602 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.1320919145 3.5944038362 2 0.2967682051 8.0754736511 3 0.3213565104 8.7445554733 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.735388869013832 @@ 3 2 -112.570712578372749 @@ 3 3 -112.546124273085582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4021 % Double Excitation Contribution (+/-): 0.2444 % / 1.3535 % ||T1||/||T2|| : 7.8473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.968753 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.041287 | | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.028265 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.025643 | | 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.055255 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.027057 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.027917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2461 % Double Excitation Contribution (+/-): 0.2302 % / 2.5237 % ||T1||/||T2|| : 5.9425 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 | 28 | | 0.868238 | | 3 1 | 1 4 | 16 | | 0.418138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.052815 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.049060 | | 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.083624 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.049113 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | -0.042504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7091 % Double Excitation Contribution (+/-): 0.5432 % / 6.7477 % ||T1||/||T2|| : 3.5659 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 | 28 | | 0.539194 | | 3 1 | 1 4 | 16 | | -0.767644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.080850 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.071500 | | 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.103619 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.055815 | | 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.132924 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.108696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192571 Printed all double excitations greater than 0.054003 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.1355886765 3.6895555714 2 0.1383016163 3.7633784176 3 0.4933891190 13.4258008821 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.731892106976574 @@ 4 2 -112.729179167217481 @@ 4 3 -112.374091664501449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7389 % Double Excitation Contribution : 10.2611 % ||T1||/||T2|| : 2.9573 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 | 16 | | 0.665032 | | 3 2 | 1 1 | 11 | | -0.665034 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.134245 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.134245 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.134244 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.134244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.189461 Printed all double excitations greater than 0.064066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4124 % Double Excitation Contribution : 13.5876 % ||T1||/||T2|| : 2.5218 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 | 16 | | 0.652584 | | 3 2 | 1 1 | 11 | | 0.652582 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.163786 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.150571 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.150571 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.163786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.185917 Printed all double excitations greater than 0.073723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5165 % Double Excitation Contribution : 99.4835 % ||T1||/||T2|| : 0.0721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.069855 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.199868 | | 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.199868 | | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.913770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.014374 Printed all double excitations greater than 0.199483 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.1140227584 3.1027170871 2 0.1282826766 3.4907491998 3 0.4469389950 12.1618287122 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.753458025117354 @@ 4 2 -112.739198106924434 @@ 4 3 -112.420541788472093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7636 % Double Excitation Contribution (+/-): 0.2435 % / 1.9929 % ||T1||/||T2|| : 6.6117 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 | 16 | | 0.693774 | | 3 2 | 1 1 | 11 | | 0.693780 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.059691 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.035605 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.046837 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.046839 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.035606 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.059689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.029909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9290 % Double Excitation Contribution (+/-): 0.2204 % / 2.8507 % ||T1||/||T2|| : 5.6180 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 | 16 | | 0.691212 | | 3 2 | 1 1 | 11 | | -0.691275 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.076003 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.055742 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.055736 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.075997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196905 Printed all double excitations greater than 0.035049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1502 % Double Excitation Contribution (+/-): 6.8182 % / 93.0315 % ||T1||/||T2|| : 0.0388 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 | 16 | | 0.026960 | | 3 2 | 1 1 | 11 | | -0.026963 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.211665 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.247254 | | 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.211691 | | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.873829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.007752 Printed all double excitations greater than 0.199850 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -112.8674807835018612 Iter. 1: Coupled cluster CC3 energy : -112.9274437961494613 Iter. 2: Coupled cluster CC3 energy : -112.9182405323823843 Iter. 3: Coupled cluster CC3 energy : -112.9245935556863003 Iter. 4: Coupled cluster CC3 energy : -112.9270788884807075 Iter. 5: Coupled cluster CC3 energy : -112.9269422606852942 Iter. 6: Coupled cluster CC3 energy : -112.9270945483695385 Iter. 7: Coupled cluster CC3 energy : -112.9271017562766843 Iter. 8: Coupled cluster CC3 energy : -112.9271205558131896 Iter. 9: Coupled cluster CC3 energy : -112.9271167495302421 Iter. 10: Coupled cluster CC3 energy : -112.9271178843314374 Iter. 11: Coupled cluster CC3 energy : -112.9271175401508742 Iter. 12: Coupled cluster CC3 energy : -112.9271181399680444 Iter. 13: Coupled cluster CC3 energy : -112.9271183478338685 Iter. 14: Coupled cluster CC3 energy : -112.9271184136770785 Iter. 15: Coupled cluster CC3 energy : -112.9271184234202394 CC3 energy converged to within 0.10D-07 is -112.927118423420 Final 2-norm of the CC vector function: 7.45340632D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5044102573 Total RSTAR energy: -112.8674807835 Total CC3 energy: -112.9271184234 +--------------------------------------------+ ! 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: 3902 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 2 2.98162276D-01 2.85678652D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.98162276D-01-2.85678652D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16246539 2 0.29816228 3 0.29816228 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02856787 3 -0.02856787 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.90108152D-01 3.86261515D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.90108152D-01-3.86261515D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16265818 2 0.29010815 3 0.29010815 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03862615 3 -0.03862615 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87940374D-01 3.90093236D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87940374D-01-3.90093236D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16264580 2 0.28794037 3 0.28794037 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03900932 3 -0.03900932 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87943299D-01 3.84730063D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87943299D-01-3.84730063D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16264355 2 0.28794330 3 0.28794330 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03847301 3 -0.03847301 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87628715D-01 3.85240449D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87628715D-01-3.85240449D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263979 2 0.28762871 3 0.28762871 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03852404 3 -0.03852404 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87486361D-01 3.84637663D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87486361D-01-3.84637663D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28748636 3 0.28748636 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03846377 3 -0.03846377 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87482894D-01 3.84320791D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87482894D-01-3.84320791D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28748289 3 0.28748289 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03843208 3 -0.03843208 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87492256D-01 3.84306836D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87492256D-01-3.84306836D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28749226 3 0.28749226 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03843068 3 -0.03843068 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87492504D-01 3.84263204D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87492504D-01-3.84263204D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28749250 3 0.28749250 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03842632 3 -0.03842632 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87503211D-01 3.84333822D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87503211D-01-3.84333822D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28750321 3 0.28750321 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03843338 3 -0.03843338 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87510342D-01 3.84274887D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87510342D-01-3.84274887D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28751034 3 0.28751034 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03842749 3 -0.03842749 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87507046D-01 3.84197016D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87507046D-01-3.84197016D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28750705 3 0.28750705 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03841970 3 -0.03841970 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87505296D-01 3.84076830D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87505296D-01-3.84076830D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28750530 3 0.28750530 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03840768 3 -0.03840768 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87504742D-01 3.84073227D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87504742D-01-3.84073227D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28750474 3 0.28750474 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03840732 3 -0.03840732 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87507811D-01 3.84085401D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87507811D-01-3.84085401D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28750781 3 0.28750781 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03840854 3 -0.03840854 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87510003D-01 3.84091890D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87510003D-01-3.84091890D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28751000 3 0.28751000 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03840919 3 -0.03840919 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87506644D-01 3.84033156D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87506644D-01-3.84033156D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28750664 3 0.28750664 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03840332 3 -0.03840332 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87512503D-01 3.83896650D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87512503D-01-3.83896650D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28751250 3 0.28751250 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03838967 3 -0.03838967 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87517870D-01 3.83816717D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87517870D-01-3.83816717D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28751787 3 0.28751787 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03838167 3 -0.03838167 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87513270D-01 3.83822625D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87513270D-01-3.83822625D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28751327 3 0.28751327 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03838226 3 -0.03838226 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87511649D-01 3.83768688D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87511649D-01-3.83768688D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28751165 3 0.28751165 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03837687 3 -0.03837687 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87513944D-01 3.83707589D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87513944D-01-3.83707589D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28751394 3 0.28751394 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03837076 3 -0.03837076 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87511814D-01 3.83693207D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87511814D-01-3.83693207D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28751181 3 0.28751181 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03836932 3 -0.03836932 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87509935D-01 3.83645425D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87509935D-01-3.83645425D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28750994 3 0.28750994 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03836454 3 -0.03836454 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87509715D-01 3.83543663D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87509715D-01-3.83543663D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28750972 3 0.28750972 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03835437 3 -0.03835437 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87510317D-01 3.83515604D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87510317D-01-3.83515604D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28751032 3 0.28751032 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03835156 3 -0.03835156 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87510548D-01 3.83514765D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87510548D-01-3.83514765D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28751055 3 0.28751055 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03835148 3 -0.03835148 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87507965D-01 3.83500372D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87507965D-01-3.83500372D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28750797 3 0.28750797 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03835004 3 -0.03835004 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87499445D-01 3.83430835D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87499445D-01-3.83430835D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28749945 3 0.28749945 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03834308 3 -0.03834308 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87494757D-01 3.83376733D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87494757D-01-3.83376733D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28749476 3 0.28749476 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03833767 3 -0.03833767 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87492868D-01 3.83334547D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87492868D-01-3.83334547D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28749287 3 0.28749287 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03833345 3 -0.03833345 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87494444D-01 3.83324643D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87494444D-01-3.83324643D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28749444 3 0.28749444 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03833246 3 -0.03833246 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87494769D-01 3.83333984D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87494769D-01-3.83333984D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28749477 3 0.28749477 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03833340 3 -0.03833340 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87497980D-01 3.83321369D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87497980D-01-3.83321369D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28749798 3 0.28749798 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03833214 3 -0.03833214 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87502225D-01 3.83271876D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87502225D-01-3.83271876D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28750223 3 0.28750223 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03832719 3 -0.03832719 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 2.87506714D-01 3.83266703D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 2.87506714D-01-3.83266703D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16263752 2 0.28750671 3 0.28750671 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03832667 3 -0.03832667 ==== 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 14:37:56 2019 Host name : nazare079.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 7 minutes 11 seconds Total wall time used in DALTON: 51.69 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 ========================