************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:27:06 2019 Host name : nazare063.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.37167768 Isotope 1 6 : 0.00000000 0.00000000 -1.82832232 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8283223221 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3716776779 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.660124 0.000000 1.000000 0.000000 IC 19.660124 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25705.79 MHz ( 0.857453 cm-1) @ Nuclear repulsion energy : 15.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00348749 0.00886432 0.02956818 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.64 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.18 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 -20.681556 -11.339278 -1.364752 -0.801429 -0.534389 -0.283495 Huckel EWMO eigenvalues for symmetry : 2 -0.645071 -0.378029 Huckel EWMO eigenvalues for symmetry : 3 -0.645071 -0.378029 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:27:06 2019 Host name : nazare063.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -112.189301763 2.23D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.992507 @ MULPOP C 1.07; O -1.07; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.026268120 2.98D+00 1.63D-01 5 1 1 0 Virial theorem: -V/T = 2.026019 @ MULPOP C -0.60; O 0.60; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.449593333 4.56D-01 -4.23D-01 5 1 1 0 Virial theorem: -V/T = 2.012132 @ MULPOP C 0.22; O -0.22; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.465667081 1.05D-01 -1.61D-02 5 1 1 0 Virial theorem: -V/T = 2.008760 @ MULPOP C 0.42; O -0.42; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.468482516 8.09D-02 -2.82D-03 5 1 1 0 Virial theorem: -V/T = 2.008675 @ MULPOP C 0.43; O -0.43; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.472244577 3.43D-02 -3.76D-03 5 1 1 0 Virial theorem: -V/T = 2.008553 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 7 -112.473056033 8.39D-03 -8.11D-04 5 1 1 0 Virial theorem: -V/T = 2.008120 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 8 -112.473091151 2.85D-03 -3.51D-05 5 1 1 0 Virial theorem: -V/T = 2.008068 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 9 -112.473091880 6.00D-04 -7.29D-07 5 1 1 0 Virial theorem: -V/T = 2.008055 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 10 -112.473091929 3.97D-04 -4.91D-08 5 1 1 0 Virial theorem: -V/T = 2.008051 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 11 -112.473091946 4.71D-05 -1.71D-08 5 1 1 0 Virial theorem: -V/T = 2.008051 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 12 -112.473091947 3.30D-06 -2.04D-10 5 1 1 0 Virial theorem: -V/T = 2.008051 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 13 -112.473091947 6.78D-07 -1.08D-12 5 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -112.473091946649 6.78D-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 -20.62950383 -11.53027006 -1.24323333 -0.80800386 -0.50400289 0.17216241 0.26777803 0.40182252 0.68903375 0.79278690 0.98322186 1.14435183 1.26270232 1.77217180 1.92601099 2.51129924 2.68434166 2.88985821 3.07511163 3.14879952 3.46281827 3.99575978 4.91858425 5.50135879 5.60250700 2 B1 -0.47967525 -0.01249719 0.40521615 0.78436218 0.91233474 1.74161937 1.99618573 2.84399760 3.00095307 3.31899343 3.51057037 3.79069728 5.59637830 5.76043924 6.96071897 7.21016654 3 B2 -0.47967525 -0.01249719 0.40521615 0.78436218 0.91233474 1.74161937 1.99618573 2.84399760 3.00095307 3.31899343 3.51057037 3.79069728 5.59637830 5.76043924 6.96071897 7.21016654 4 A2 0.79278690 1.77217180 2.88985821 3.14879952 5.60250700 6.73507243 E(LUMO) : -0.01249719 au (symmetry 3) - E(HOMO) : -0.47967525 au (symmetry 3) ------------------------------------------ gap : 0.46717806 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.415 0.087 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.473091946649 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -127.473091946649 @ Final gradient norm: 0.000000677980 Date and time (Linux) : Wed Oct 9 15:27:06 2019 Host name : nazare063.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 0.0003 0.9972 -0.0030 -0.0011 0.0013 0.0029 -0.0113 2 C :s 0.0012 -0.0130 0.2395 -0.9663 0.2009 -0.3469 -0.3935 3 C :s -0.0004 0.0034 -0.0022 -0.0289 -0.0015 -0.0962 -0.8979 4 C :s 0.0007 -0.0006 -0.0366 0.1315 0.1085 -0.0930 4.2733 5 C :pz -0.0004 0.0056 0.1308 0.0714 -0.7300 -0.6329 0.1880 6 C :pz 0.0009 -0.0053 -0.0114 -0.0121 -0.0008 0.1691 0.2168 7 C :pz 0.0008 -0.0019 -0.0262 0.0075 0.0772 -0.7759 0.0195 8 C :dxx -0.0001 0.0009 -0.0023 -0.0024 0.0030 -0.0191 -0.1062 9 C :dyy -0.0001 0.0009 -0.0023 -0.0024 0.0030 -0.0191 -0.1062 10 C :dzz -0.0001 0.0012 0.0054 -0.0046 -0.0099 0.0052 -0.1079 11 C :dxx -0.0002 0.0020 -0.0053 -0.0092 -0.0022 -0.0663 -0.6733 12 C :dyy -0.0002 0.0020 -0.0053 -0.0092 -0.0022 -0.0663 -0.6733 13 C :dzz 0.0002 0.0016 0.0084 -0.0154 -0.0244 -0.0759 -0.6956 14 C :fxxz -0.0001 0.0002 -0.0002 0.0011 -0.0000 -0.0152 -0.0119 15 C :fyyz -0.0001 0.0002 -0.0002 0.0011 -0.0000 -0.0152 -0.0119 16 C :fzzz 0.0000 0.0000 0.0024 -0.0007 -0.0006 -0.0123 -0.0163 17 O :s 0.9958 -0.0001 -0.0076 0.0009 0.0036 -0.0187 0.0143 18 O :s -0.0156 -0.0001 0.8986 0.3131 0.1651 0.1927 -0.0766 19 O :s 0.0051 -0.0001 0.0033 0.0016 -0.0074 -0.0472 0.0213 20 O :s -0.0008 0.0016 -0.0069 0.0542 0.1146 0.8492 -0.5167 21 O :pz -0.0033 0.0004 -0.0343 0.2397 0.5797 -0.6493 0.0870 22 O :pz 0.0023 -0.0018 -0.0165 -0.0018 -0.0082 0.1240 -0.1370 23 O :pz 0.0016 -0.0008 0.0042 -0.0138 0.0214 -0.4978 0.1783 27 O :dxx 0.0025 -0.0002 -0.0002 0.0008 -0.0039 -0.0482 0.0247 28 O :dyy 0.0025 -0.0002 -0.0002 0.0008 -0.0039 -0.0482 0.0247 29 O :dzz 0.0021 0.0004 0.0050 -0.0083 -0.0211 -0.0357 0.0233 Orbital 8 9 10 11 12 13 14 1 C :s -0.0619 0.0528 0.0000 -0.1183 0.3327 0.5291 -0.0000 2 C :s -0.3730 0.2032 0.0000 -0.6069 1.8499 2.6850 -0.0000 3 C :s -0.1683 0.1199 -0.0000 0.1832 -1.0208 -0.9050 0.0000 4 C :s 1.5245 -0.5946 -0.0000 1.5498 3.6208 0.3888 0.0000 5 C :pz -0.4544 -0.1557 -0.0000 -0.2926 0.2623 -0.9235 -0.0000 6 C :pz -1.0770 0.5387 -0.0000 1.0821 -0.2058 1.0772 0.0000 7 C :pz 1.9667 -0.1485 -0.0000 1.1332 1.3028 -0.7556 0.0000 8 C :dxx -0.0108 0.0099 0.0134 0.0268 -0.1320 -0.1294 0.0122 9 C :dyy -0.0108 0.0099 -0.0134 0.0268 -0.1320 -0.1294 -0.0122 10 C :dzz -0.0317 0.0010 -0.0000 0.0330 -0.1421 -0.1127 0.0000 11 C :dxx -0.1751 0.0057 -0.5034 0.1621 -1.1971 -0.5847 0.0686 12 C :dyy -0.1751 0.0057 0.5034 0.1621 -1.1971 -0.5847 -0.0686 13 C :dzz 0.0011 0.3893 -0.0000 0.2467 -0.2136 -1.4575 0.0000 14 C :fxxz 0.0642 -0.0391 -0.0018 -0.0644 0.0204 -0.0841 -0.0506 15 C :fyyz 0.0642 -0.0391 0.0018 -0.0644 0.0204 -0.0841 0.0506 16 C :fzzz 0.0799 -0.0165 0.0000 -0.0473 0.0221 -0.0856 -0.0000 17 O :s 0.0468 0.0525 0.0000 0.1257 0.1134 -0.0615 -0.0000 18 O :s 0.1453 -0.1412 0.0000 0.7071 0.4894 -0.1589 -0.0000 19 O :s 0.1086 -0.5552 -0.0000 0.7897 0.4889 -0.1696 -0.0000 20 O :s -1.5986 2.1151 0.0000 -5.2943 -4.1453 2.1546 -0.0000 21 O :pz -0.3265 -0.2142 0.0000 -0.0860 0.1385 -0.1217 0.0000 22 O :pz -0.0694 -0.7034 0.0000 -1.1806 0.0712 -0.5907 -0.0000 23 O :pz 0.4758 1.1224 -0.0000 2.2359 0.8455 -0.5313 0.0000 24 O :dxx 0.0063 -0.0655 0.0003 0.0615 0.0340 -0.0055 0.0081 25 O :dyy 0.0063 -0.0655 -0.0003 0.0615 0.0340 -0.0055 -0.0081 26 O :dzz 0.0097 -0.0514 -0.0000 0.0775 0.0492 -0.0255 -0.0000 27 O :dxx 0.1181 -0.3875 -0.0290 0.6235 0.3894 -0.1641 -0.4985 28 O :dyy 0.1181 -0.3875 0.0290 0.6235 0.3894 -0.1641 0.4985 29 O :dzz 0.0496 -0.4530 -0.0000 0.6413 0.4012 -0.0783 -0.0000 30 O :fxxz -0.0005 0.0471 0.0016 0.0745 -0.0109 0.0447 0.0035 31 O :fyyz -0.0005 0.0471 -0.0016 0.0745 -0.0109 0.0447 -0.0035 32 O :fzzz 0.0045 0.0511 -0.0000 0.0760 -0.0056 0.0354 0.0000 Orbital 15 1 C :s 0.0549 2 C :s 0.4363 3 C :s -0.0564 4 C :s 0.1873 5 C :pz 3.5345 6 C :pz -4.9010 7 C :pz -0.4567 8 C :dxx 0.0190 9 C :dyy 0.0190 10 C :dzz -0.0746 11 C :dxx -0.1012 12 C :dyy -0.1012 13 C :dzz -0.0750 14 C :fxxz 0.2782 15 C :fyyz 0.2782 16 C :fzzz 0.3579 17 O :s 0.1306 18 O :s 0.6505 20 O :s -0.7439 21 O :pz -0.2104 22 O :pz -0.1090 23 O :pz 0.2420 24 O :dxx -0.0107 25 O :dyy -0.0107 27 O :dxx 0.1619 28 O :dyy 0.1619 29 O :dzz -0.3310 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.2777 -0.8447 0.2497 -0.0829 0.1091 -3.9727 2.3215 2 C :px 0.0119 0.1162 1.6243 0.1495 0.0234 5.9668 -3.6657 3 C :px -0.0232 -0.2548 -1.4878 0.2477 -0.4492 0.3524 -0.4017 4 C :dxz -0.0080 0.0015 0.0038 0.0007 0.0143 0.0082 0.0244 5 C :dxz -0.0360 0.0169 0.0362 -0.4106 -0.9822 -0.2566 -0.4264 6 C :fxxx -0.0004 -0.0099 -0.1087 -0.0156 0.0026 -0.4184 0.2114 7 C :fxyy -0.0004 -0.0099 -0.1087 -0.0156 0.0026 -0.4184 0.2114 8 C :fxzz -0.0059 -0.0056 -0.1106 0.0001 -0.0078 -0.3667 0.3973 9 O :px -0.8666 0.4072 0.0484 0.2949 0.0307 -0.1910 -0.0691 10 O :px 0.0262 -0.0648 -0.0004 1.2596 -0.8147 0.0830 -0.0167 11 O :px -0.0606 0.1200 0.1150 -1.2205 1.0874 0.3071 0.2704 12 O :dxz 0.0031 0.0022 0.0016 0.0014 0.0127 0.0039 0.0054 13 O :dxz 0.0185 0.0078 -0.0212 0.0081 0.0936 -0.4288 -0.8948 14 O :fxxx -0.0015 0.0049 -0.0004 -0.0899 0.0551 -0.0095 0.0000 15 O :fxyy -0.0015 0.0049 -0.0004 -0.0899 0.0551 -0.0095 0.0000 16 O :fxzz -0.0046 0.0044 -0.0003 -0.0872 0.0576 -0.0087 0.0047 Orbital 8 9 10 11 1 C :px 0.0000 0.1432 -0.0360 0.1273 2 C :px -0.0000 -0.1733 -0.0215 1.0896 3 C :px 0.0000 -0.1533 0.2272 -0.0941 4 C :dxz 0.0000 -0.5845 -1.0496 0.1084 5 C :dxz -0.0000 0.1433 0.7753 -0.1698 6 C :fxxx 0.2041 0.1187 -0.0570 -0.1250 7 C :fxyy -0.6123 0.1187 -0.0570 -0.1250 8 C :fxzz 0.0000 -0.4500 0.2717 -0.5362 9 O :px -0.0000 1.5480 -1.2707 -3.4102 10 O :px 0.0000 -2.4998 1.9923 5.4755 11 O :px -0.0000 -0.0311 -0.2046 0.3874 12 O :dxz 0.0000 -0.0211 0.0077 -0.0079 13 O :dxz -0.0000 -0.3753 0.3312 -0.2053 14 O :fxxx 0.0015 0.1965 -0.1391 -0.3719 15 O :fxyy -0.0044 0.1965 -0.1391 -0.3719 16 O :fxzz -0.0000 0.1251 -0.1221 -0.4365 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.2777 -0.8447 0.2497 -0.0829 0.1091 -3.9727 2.3215 2 C :py 0.0119 0.1162 1.6243 0.1495 0.0234 5.9668 -3.6657 3 C :py -0.0232 -0.2548 -1.4878 0.2477 -0.4492 0.3524 -0.4017 4 C :dyz -0.0080 0.0015 0.0038 0.0007 0.0143 0.0082 0.0244 5 C :dyz -0.0360 0.0169 0.0362 -0.4106 -0.9822 -0.2566 -0.4264 6 C :fxxy -0.0004 -0.0099 -0.1087 -0.0156 0.0026 -0.4184 0.2114 7 C :fyyy -0.0004 -0.0099 -0.1087 -0.0156 0.0026 -0.4184 0.2114 8 C :fyzz -0.0059 -0.0056 -0.1106 0.0001 -0.0078 -0.3667 0.3973 9 O :py -0.8666 0.4072 0.0484 0.2949 0.0307 -0.1910 -0.0691 10 O :py 0.0262 -0.0648 -0.0004 1.2596 -0.8147 0.0830 -0.0167 11 O :py -0.0606 0.1200 0.1150 -1.2205 1.0874 0.3071 0.2704 12 O :dyz 0.0031 0.0022 0.0016 0.0014 0.0127 0.0039 0.0054 13 O :dyz 0.0185 0.0078 -0.0212 0.0081 0.0936 -0.4288 -0.8948 14 O :fxxy -0.0015 0.0049 -0.0004 -0.0899 0.0551 -0.0095 0.0000 15 O :fyyy -0.0015 0.0049 -0.0004 -0.0899 0.0551 -0.0095 0.0000 16 O :fyzz -0.0046 0.0044 -0.0003 -0.0872 0.0576 -0.0087 0.0047 Orbital 8 9 10 11 1 C :py -0.0000 0.1432 -0.0360 0.1273 2 C :py 0.0000 -0.1733 -0.0215 1.0896 3 C :py 0.0000 -0.1533 0.2272 -0.0941 4 C :dyz 0.0000 -0.5845 -1.0496 0.1084 5 C :dyz -0.0000 0.1433 0.7753 -0.1698 6 C :fxxy -0.6123 0.1187 -0.0570 -0.1250 7 C :fyyy 0.2041 0.1187 -0.0570 -0.1250 8 C :fyzz 0.0000 -0.4500 0.2717 -0.5362 9 O :py 0.0000 1.5480 -1.2707 -3.4102 10 O :py 0.0000 -2.4998 1.9923 5.4755 11 O :py -0.0000 -0.0311 -0.2046 0.3874 12 O :dyz 0.0000 -0.0211 0.0077 -0.0079 13 O :dyz -0.0000 -0.3753 0.3312 -0.2053 14 O :fxxy -0.0044 0.1965 -0.1391 -0.3719 15 O :fyyy 0.0015 0.1965 -0.1391 -0.3719 16 O :fyzz -0.0000 0.1251 -0.1221 -0.4365 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy 0.0268 -0.0245 0.0913 1.1772 -0.0321 0.0256 2 C :dxy -1.0068 -0.1372 -0.0317 -0.6108 0.0587 -0.0537 3 C :fxyz -0.0035 0.1012 0.9906 -0.0753 0.0931 -0.0517 4 O :dxy 0.0006 -0.0161 -0.0145 0.0066 -0.0355 -1.1649 5 O :dxy -0.0580 0.9971 -0.1605 0.0732 0.0086 0.5919 6 O :fxyz 0.0032 -0.0070 -0.0471 0.0130 1.0002 -0.0332 Total CPU time used in SIRIUS : 0.46 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 15:27:06 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6295 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5303 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -112.9028125200015751 Iter. 1: Coupled cluster CC2 energy : -112.8948665691005431 Iter. 2: Coupled cluster CC2 energy : -112.9400070780807681 Iter. 3: Coupled cluster CC2 energy : -113.0131634965522380 Iter. 4: Coupled cluster CC2 energy : -113.0382220338203041 Iter. 5: Coupled cluster CC2 energy : -113.0126149652892167 Iter. 6: Coupled cluster CC2 energy : -113.0298519661139949 Iter. 7: Coupled cluster CC2 energy : -113.0288275710702095 Iter. 8: Coupled cluster CC2 energy : -113.0311682926423344 Iter. 9: Coupled cluster CC2 energy : -113.0308898096737948 Iter. 10: Coupled cluster CC2 energy : -113.0308379341944374 Iter. 11: Coupled cluster CC2 energy : -113.0307287435570203 Iter. 12: Coupled cluster CC2 energy : -113.0306293485931377 Iter. 13: Coupled cluster CC2 energy : -113.0306328395990221 Iter. 14: Coupled cluster CC2 energy : -113.0306239707477545 Iter. 15: Coupled cluster CC2 energy : -113.0306226652919293 Iter. 16: Coupled cluster CC2 energy : -113.0306223758770301 Iter. 17: Coupled cluster CC2 energy : -113.0306222292406630 Iter. 18: Coupled cluster CC2 energy : -113.0306223394453298 Iter. 19: Coupled cluster CC2 energy : -113.0306222769367679 Iter. 20: Coupled cluster CC2 energy : -113.0306222823111568 CC2 energy converged to within 0.10D-07 is -113.030622282311 Final 2-norm of the CC vector function: 1.71837464D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4730919466 Total MP2 energy: -112.9028125200 Total CC2 energy: -113.0306222823 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1962212481 5.3394517735 2 0.2007150668 5.4617347982 3 0.4270627697 11.6209691081 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.834401034164529 @@ 1 2 -112.829907215557569 @@ 1 3 -112.603559512610801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0971 % Double Excitation Contribution : 19.9029 % ||T1||/||T2|| : 2.0061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.184343 | | 2 2 | 1 1 | 82 | | 0.603148 | | 3 3 | 1 1 | 97 | | 0.603148 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.166435 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.279651 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.166435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.178994 Printed all double excitations greater than 0.089225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2561 % Double Excitation Contribution : 11.7439 % ||T1||/||T2|| : 2.7414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.653680 | | 3 3 | 1 1 | 97 | | -0.653680 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.069242 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.069242 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.171829 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.084862 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.171829 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.084862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.187889 Printed all double excitations greater than 0.068539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8814 % Double Excitation Contribution : 12.1186 % ||T1||/||T2|| : 2.6929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.293694 | | 1 1 | 1 3 | 55 | | 0.843183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.104643 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | -0.149231 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.149231 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.111502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.187490 Printed all double excitations greater than 0.069623 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1391215061 3.7856887553 2 0.1662148516 4.5229361889 3 0.3103877017 8.4460790050 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.891500776177381 @@ 1 2 -112.864407430689553 @@ 1 3 -112.720234580613152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9668 % Double Excitation Contribution (+/-): 2.2230 % / 0.8103 % ||T1||/||T2|| : 5.6540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.682333 | | 3 3 | 1 1 | 97 | | 0.682333 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.120479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.196943 Printed all double excitations greater than 0.034832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2798 % Double Excitation Contribution (+/-): 0.5341 % / 3.1861 % ||T1||/||T2|| : 5.0873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.682724 | | 3 3 | 1 1 | 97 | | -0.682724 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.140343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196245 Printed all double excitations greater than 0.038576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5797 % Double Excitation Contribution (+/-): 0.8344 % / 1.5860 % ||T1||/||T2|| : 6.3495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.915878 | | 1 1 | 3 3 | 57 | | 0.248187 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.048390 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.060971 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.048390 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.060971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031115 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2165824596 5.8935085210 2 0.3639329931 9.9031205022 3 0.4312293084 11.7343463944 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.814039822723714 @@ 2 2 -112.666689289201997 @@ 2 3 -112.599392973878096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6138 % Double Excitation Contribution : 10.3862 % ||T1||/||T2|| : 2.9374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.929066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.084819 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.145162 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.122627 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.099691 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.088018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.189329 Printed all double excitations greater than 0.064455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8543 % Double Excitation Contribution : 9.1457 % ||T1||/||T2|| : 3.1518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.926440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.170481 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.138375 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.071485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.190635 Printed all double excitations greater than 0.060484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.2377 % Double Excitation Contribution : 23.7623 % ||T1||/||T2|| : 1.7912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.244203 | | 2 1 | 1 2 | 16 | | -0.789710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 1 | 4 2 | 82 | 0.099107 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.132824 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.118191 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.264717 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.223258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.174628 Printed all double excitations greater than 0.097493 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1770120467 4.8167428129 2 0.3225427333 8.7768342405 3 0.3470805523 9.4445422600 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.853610235596946 @@ 2 2 -112.708079548991165 @@ 2 3 -112.683541730027514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3595 % Double Excitation Contribution (+/-): 0.7548 % / 1.8858 % ||T1||/||T2|| : 6.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.234058 | | 2 1 | 1 3 | 31 | | 0.939534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.047741 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.048738 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.063655 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.036235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0518 % Double Excitation Contribution (+/-): 0.6974 % / 2.2507 % ||T1||/||T2|| : 5.7375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.870786 | | 1 2 | 3 1 | 48 | | 0.201287 | | 2 1 | 1 2 | 16 | | 0.385978 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.076817 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.053737 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.060398 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.039604 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.040211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.034341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0571 % Double Excitation Contribution (+/-): 0.9664 % / 2.9765 % ||T1||/||T2|| : 4.9358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.733111 | | 2 1 | 1 2 | 16 | | -0.582847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.046953 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.052127 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.044108 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.050966 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.056031 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.060989 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.076531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.039713 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2165824596 5.8935085210 2 0.3639329931 9.9031205022 3 0.4312293084 11.7343463944 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.814039822723714 @@ 3 2 -112.666689289201997 @@ 3 3 -112.599392973878096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6138 % Double Excitation Contribution : 10.3862 % ||T1||/||T2|| : 2.9374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.929066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.084819 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.122627 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.145162 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.088018 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.099691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.189329 Printed all double excitations greater than 0.064455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8543 % Double Excitation Contribution : 9.1457 % ||T1||/||T2|| : 3.1518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.926440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.071485 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.138375 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.170481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.190635 Printed all double excitations greater than 0.060484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.2377 % Double Excitation Contribution : 23.7623 % ||T1||/||T2|| : 1.7912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.244203 | | 3 1 | 1 2 | 16 | | -0.789710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 2 2 1 | 19 2 | 97 | 0.099107 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.118191 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.132824 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.223258 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.264717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.174628 Printed all double excitations greater than 0.097493 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1770120467 4.8167428129 2 0.3225427333 8.7768342405 3 0.3470805523 9.4445422600 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.853610235596960 @@ 3 2 -112.708079548991165 @@ 3 3 -112.683541730027514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3595 % Double Excitation Contribution (+/-): 0.7548 % / 1.8858 % ||T1||/||T2|| : 6.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.234058 | | 3 1 | 1 3 | 31 | | 0.939534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.063655 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.047741 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.036235 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.048738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0518 % Double Excitation Contribution (+/-): 0.6974 % / 2.2507 % ||T1||/||T2|| : 5.7375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.870786 | | 1 3 | 3 1 | 54 | | 0.201287 | | 3 1 | 1 2 | 16 | | 0.385978 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.060398 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.040211 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.039604 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.076817 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.053737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.034341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0571 % Double Excitation Contribution (+/-): 0.9664 % / 2.9765 % ||T1||/||T2|| : 4.9358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.733111 | | 3 1 | 1 2 | 16 | | -0.582847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.046953 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.050966 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.076531 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.056031 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.052127 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.060989 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.044108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.039713 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1880358315 5.1167152549 2 0.2007162627 5.4617673405 3 0.5736311387 15.6092973092 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.842586450859955 @@ 4 2 -112.829906019650139 @@ 4 3 -112.456991143637666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7799 % Double Excitation Contribution : 14.2201 % ||T1||/||T2|| : 2.4561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.644543 | | 3 2 | 1 1 | 19 | | 0.644650 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.151625 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.151599 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.151609 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.151634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.185235 Printed all double excitations greater than 0.075419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9200 % Double Excitation Contribution : 17.0800 % ||T1||/||T2|| : 2.2034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.633609 | | 3 2 | 1 1 | 19 | | 0.633611 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.172389 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.160716 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.172392 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.160713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.182121 Printed all double excitations greater than 0.082656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.2185 % Double Excitation Contribution : 19.7815 % ||T1||/||T2|| : 2.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.608732 | | 3 2 | 2 1 | 20 | | 0.608815 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.186044 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.191174 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.191147 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.186069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.179130 Printed all double excitations greater than 0.088953 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 3 5.77307266D-01 1.76774982D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.16617519 2 0.18614486 3 0.57730727 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00176775 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1662177261 4.5230144086 2 0.1861867192 5.0663983515 3 0.5759436910 15.6722250598 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.864404556165880 @@ 4 2 -112.844435563091636 @@ 4 3 -112.454678591284150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2803 % Double Excitation Contribution (+/-): 0.5341 % / 3.1857 % ||T1||/||T2|| : 5.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.682741 | | 3 2 | 1 1 | 19 | | 0.682708 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.073273 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.067052 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.073276 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.067048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196245 Printed all double excitations greater than 0.038573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3001 % Double Excitation Contribution (+/-): 0.5806 % / 4.1194 % ||T1||/||T2|| : 4.5030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.679468 | | 3 2 | 1 1 | 19 | | 0.679544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.085835 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.073362 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.085826 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.073374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195243 Printed all double excitations greater than 0.043359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8860 % Double Excitation Contribution (+/-): 1.8161 % / 5.2978 % ||T1||/||T2|| : 3.6134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 35 | | 0.658670 | | 3 2 | 2 1 | 20 | | 0.659732 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.073920 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.097170 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.074050 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.100011 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.099844 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.097339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.192755 Printed all double excitations greater than 0.053344 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -113.0306222823111568 Iter. 1: Coupled cluster CCSD energy : -112.7598297891703538 Iter. 2: Coupled cluster CCSD energy : -112.8814574349719777 Iter. 3: Coupled cluster CCSD energy : -112.9102043563058828 Iter. 4: Coupled cluster CCSD energy : -112.9055611771944996 Iter. 5: Coupled cluster CCSD energy : -112.9002394985554503 Iter. 6: Coupled cluster CCSD energy : -112.8983820807557095 Iter. 7: Coupled cluster CCSD energy : -112.8975223532536489 Iter. 8: Coupled cluster CCSD energy : -112.8973934895985280 Iter. 9: Coupled cluster CCSD energy : -112.8973480265400298 Iter. 10: Coupled cluster CCSD energy : -112.8973734452481636 Iter. 11: Coupled cluster CCSD energy : -112.8973550540477504 Iter. 12: Coupled cluster CCSD energy : -112.8973530700556864 Iter. 13: Coupled cluster CCSD energy : -112.8973525314671349 Iter. 14: Coupled cluster CCSD energy : -112.8973525405274643 CCSD energy converged to within 0.10D-07 is -112.897352540527 Final 2-norm of the CC vector function: 7.72747670D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4730919466 Total RSTAR energy: -113.0306222823 Total CCSD energy: -112.8973525405 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1051769033 2.8620091262 2 0.1996642762 5.4331413337 3 0.4659151817 12.6781970186 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.792175637207791 @@ 1 2 -112.697688264290107 @@ 1 3 -112.431437358822620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3454 % Double Excitation Contribution : 9.6546 % ||T1||/||T2|| : 3.0590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.663429 | | 3 3 | 1 1 | 97 | | -0.663429 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.069654 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.069654 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.154742 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.154742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.190100 Printed all double excitations greater than 0.062144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2997 % Double Excitation Contribution : 9.7003 % ||T1||/||T2|| : 3.0511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.411693 | | 2 2 | 1 1 | 82 | | 0.585140 | | 3 3 | 1 1 | 97 | | 0.585140 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.130977 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.140811 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.130977 | | 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.076487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.190052 Printed all double excitations greater than 0.062291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1043 % Double Excitation Contribution : 18.8957 % ||T1||/||T2|| : 2.0718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.378253 | | 1 1 | 1 3 | 55 | | 0.657073 | | 1 1 | 2 3 | 56 | | 0.205804 | | 2 2 | 1 1 | 82 | | 0.269912 | | 3 3 | 1 1 | 97 | | 0.269912 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | -0.090068 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | -0.125479 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.125479 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.090417 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.090417 | | 2 2 1 1 | 1 1 3 2 | 31 16 | 6697 | -0.099307 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.106636 | | 1 2 2 1 | 1 1 1 2 | 46 16 | 7267 | -0.104359 | | 3 3 1 1 | 1 1 3 2 | 31 16 | 9778 | -0.099307 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.106636 | | 1 3 3 1 | 1 1 1 2 | 52 16 | 10639 | -0.104359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.180116 Printed all double excitations greater than 0.086938 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0598696747 1.6291367209 2 0.0842213609 2.2917798110 3 0.2514864717 6.8432950051 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.837482865823745 @@ 1 2 -112.813131179594109 @@ 1 3 -112.645866068823480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9361 % Double Excitation Contribution (+/-): 1.0673 % / 0.9966 % ||T1||/||T2|| : 6.8885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.686148 | | 3 3 | 1 1 | 97 | | 0.686148 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.036114 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.038866 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.036114 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.038866 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.072867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3968 % Double Excitation Contribution (+/-): 0.3373 % / 2.2659 % ||T1||/||T2|| : 6.1168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.688473 | | 3 3 | 1 1 | 97 | | -0.688473 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.041913 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.041913 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.104339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197380 Printed all double excitations greater than 0.032269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5606 % Double Excitation Contribution (+/-): 0.2844 % / 1.1551 % ||T1||/||T2|| : 8.2747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.927526 | | 1 1 | 3 3 | 57 | | 0.300579 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.024856 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.035741 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.024250 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.024856 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.035741 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.024250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023995 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1486042065 4.0437261582 2 0.2679486326 7.2912531890 3 0.3899404468 10.6108193157 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.748748334029585 @@ 2 2 -112.629403907973696 @@ 2 3 -112.507412093769233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6295 % Double Excitation Contribution : 8.3705 % ||T1||/||T2|| : 3.3086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.940140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.082248 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.065121 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.151036 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.086822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.191447 Printed all double excitations greater than 0.057864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3085 % Double Excitation Contribution : 9.6915 % ||T1||/||T2|| : 3.0526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.908516 | | 1 2 | 3 1 | 48 | | 0.246942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.186856 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.104790 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | -0.086529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.190062 Printed all double excitations greater than 0.062262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9235 % Double Excitation Contribution : 52.0765 % ||T1||/||T2|| : 0.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.662854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.304488 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.404371 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.164221 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.294393 | | 2 1 3 3 | 13 3 1 1 | 46 54 | 11248 | -0.230665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.138454 Printed all double excitations greater than 0.144328 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1092088992 2.9717253161 2 0.2289920487 6.2311906187 3 0.2992402730 8.1427420393 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.788143641298277 @@ 2 2 -112.668360491810247 @@ 2 3 -112.598112267540685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2268 % Double Excitation Contribution (+/-): 0.2713 % / 1.5019 % ||T1||/||T2|| : 7.4429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.957575 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.032126 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.058267 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.038727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6621 % Double Excitation Contribution (+/-): 0.2388 % / 2.0991 % ||T1||/||T2|| : 6.4633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.931020 | | 1 2 | 3 1 | 48 | | 0.263400 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.088650 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.031562 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.058599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197648 Printed all double excitations greater than 0.030580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4619 % Double Excitation Contribution (+/-): 0.5038 % / 7.0343 % ||T1||/||T2|| : 3.5023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.910143 | | 2 1 | 2 2 | 17 | | 0.198278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.070811 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.088482 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.058163 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.102155 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.121032 | | 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.122015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.192314 Printed all double excitations greater than 0.054911 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1486042065 4.0437261582 2 0.2679486326 7.2912531890 3 0.3899404468 10.6108193157 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.748748334029600 @@ 3 2 -112.629403907973696 @@ 3 3 -112.507412093769247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6295 % Double Excitation Contribution : 8.3705 % ||T1||/||T2|| : 3.3086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.940140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.082248 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.065121 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.086822 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.151036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.191447 Printed all double excitations greater than 0.057864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3085 % Double Excitation Contribution : 9.6915 % ||T1||/||T2|| : 3.0526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.908516 | | 1 3 | 3 1 | 54 | | 0.246942 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | -0.086529 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.104790 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.186856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.190062 Printed all double excitations greater than 0.062262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9235 % Double Excitation Contribution : 52.0765 % ||T1||/||T2|| : 0.9593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.662854 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.304488 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.164221 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.404371 | | 3 2 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.230665 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.294393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.138454 Printed all double excitations greater than 0.144328 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1092088992 2.9717253161 2 0.2289920487 6.2311906187 3 0.2992402730 8.1427420393 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.788143641298291 @@ 3 2 -112.668360491810233 @@ 3 3 -112.598112267540699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2268 % Double Excitation Contribution (+/-): 0.2713 % / 1.5019 % ||T1||/||T2|| : 7.4429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.957575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.032126 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.038727 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.058267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6621 % Double Excitation Contribution (+/-): 0.2388 % / 2.0991 % ||T1||/||T2|| : 6.4633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.931020 | | 1 3 | 3 1 | 54 | | 0.263400 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.058599 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.088650 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.031562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.197648 Printed all double excitations greater than 0.030580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4619 % Double Excitation Contribution (+/-): 0.5038 % / 7.0343 % ||T1||/||T2|| : 3.5023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.910143 | | 3 1 | 2 2 | 17 | | 0.198278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.058163 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.088482 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.070811 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.102155 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.122015 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.121032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.192314 Printed all double excitations greater than 0.054911 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1024113418 2.7867543685 2 0.1051758045 2.8619792259 3 0.4628151800 12.5938416821 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.794941198753151 @@ 4 2 -112.792176736025823 @@ 4 3 -112.434537360492854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0880 % Double Excitation Contribution : 10.9120 % ||T1||/||T2|| : 2.8573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.658857 | | 3 2 | 1 1 | 19 | | 0.658859 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.128401 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.128401 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.128401 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.128401 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.072352 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.072353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.188773 Printed all double excitations greater than 0.066067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.8620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0009 % Double Excitation Contribution : 13.9991 % ||T1||/||T2|| : 2.4786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.647280 | | 3 2 | 1 1 | 19 | | 0.647281 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.157901 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.144046 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.157901 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.144046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.185473 Printed all double excitations greater than 0.074831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9193 % Double Excitation Contribution : 99.0807 % ||T1||/||T2|| : 0.0963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | -0.091275 | | 4 1 | 4 3 | 16 | | 0.019573 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.246616 | | 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.246616 | | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.877914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.019176 Printed all double excitations greater than 0.199079 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0842165441 2.2916487375 2 0.0971401319 2.6433174506 3 0.4184474242 11.3865336322 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.813135996459707 @@ 4 2 -112.800212408654588 @@ 4 3 -112.478905116303068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3966 % Double Excitation Contribution (+/-): 0.3373 % / 2.2661 % ||T1||/||T2|| : 6.1165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.688478 | | 3 2 | 1 1 | 19 | | 0.688464 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.058187 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.046153 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.058189 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.046151 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.041919 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.041919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6024 % Double Excitation Contribution (+/-): 0.3026 % / 3.0950 % ||T1||/||T2|| : 5.3322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.686197 | | 3 2 | 1 1 | 19 | | 0.686187 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.074407 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.054758 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.074408 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.054758 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.040205 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.040204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196573 Printed all double excitations greater than 0.036865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0185 % Double Excitation Contribution (+/-): 6.6396 % / 93.3419 % ||T1||/||T2|| : 0.0136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.003254 | | 2 3 | 2 1 | 35 | | 0.007544 | | 2 3 | 3 1 | 36 | | 0.004013 | | 3 2 | 1 1 | 19 | | 0.003249 | | 3 2 | 2 1 | 20 | | -0.007539 | | 3 2 | 3 1 | 21 | | -0.004024 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.260809 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.238438 | | 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.260849 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.838822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.002718 Printed all double excitations greater than 0.199982 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -112.8973525405274643 Iter. 1: Coupled cluster CC3 energy : -112.9767510198824709 Iter. 2: Coupled cluster CC3 energy : -112.9679128520643587 Iter. 3: Coupled cluster CC3 energy : -112.9837556605348254 Iter. 4: Coupled cluster CC3 energy : -112.9923840204554324 Iter. 5: Coupled cluster CC3 energy : -112.9915937875556011 Iter. 6: Coupled cluster CC3 energy : -112.9919153374308962 Iter. 7: Coupled cluster CC3 energy : -112.9919962637468984 Iter. 8: Coupled cluster CC3 energy : -112.9920318528795349 Iter. 9: Coupled cluster CC3 energy : -112.9920229398797744 Iter. 10: Coupled cluster CC3 energy : -112.9920258717746009 Iter. 11: Coupled cluster CC3 energy : -112.9920260714414439 Iter. 12: Coupled cluster CC3 energy : -112.9920297875931681 Iter. 13: Coupled cluster CC3 energy : -112.9920314756141977 Iter. 14: Coupled cluster CC3 energy : -112.9920322012693248 Iter. 15: Coupled cluster CC3 energy : -112.9920322784055315 Iter. 16: Coupled cluster CC3 energy : -112.9920322654886462 Iter. 17: Coupled cluster CC3 energy : -112.9920322710209746 CC3 energy converged to within 0.10D-07 is -112.992032271021 Final 2-norm of the CC vector function: 5.34931965D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4730919466 Total RSTAR energy: -112.8973525405 Total CC3 energy: -112.9920322710 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 2 1.78062074D-01 2.77720137D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.78062074D-01-2.77720137D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14053769 2 0.17806207 3 0.17806207 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.02777201 3 -0.02777201 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.64997118D-01 3.13061057D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.64997118D-01-3.13061057D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14008985 2 0.16499712 3 0.16499712 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03130611 3 -0.03130611 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59551588D-01 3.38643386D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59551588D-01-3.38643386D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14047140 2 0.15955159 3 0.15955159 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03386434 3 -0.03386434 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59087025D-01 3.24897579D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59087025D-01-3.24897579D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050647 2 0.15908702 3 0.15908702 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03248976 3 -0.03248976 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59299480D-01 3.17497483D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59299480D-01-3.17497483D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14052438 2 0.15929948 3 0.15929948 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03174975 3 -0.03174975 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59287253D-01 3.14706446D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59287253D-01-3.14706446D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14051536 2 0.15928725 3 0.15928725 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03147064 3 -0.03147064 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59325692D-01 3.13719323D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59325692D-01-3.13719323D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15932569 3 0.15932569 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03137193 3 -0.03137193 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59329765D-01 3.13692617D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59329765D-01-3.13692617D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15932976 3 0.15932976 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03136926 3 -0.03136926 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59346683D-01 3.13564826D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59346683D-01-3.13564826D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15934668 3 0.15934668 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03135648 3 -0.03135648 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59363771D-01 3.13559137D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59363771D-01-3.13559137D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15936377 3 0.15936377 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03135591 3 -0.03135591 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59345115D-01 3.13646562D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59345115D-01-3.13646562D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15934512 3 0.15934512 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03136466 3 -0.03136466 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59393691D-01 3.13811426D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59393691D-01-3.13811426D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15939369 3 0.15939369 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03138114 3 -0.03138114 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59416810D-01 3.13853785D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59416810D-01-3.13853785D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15941681 3 0.15941681 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03138538 3 -0.03138538 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59408107D-01 3.13850147D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59408107D-01-3.13850147D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15940811 3 0.15940811 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03138501 3 -0.03138501 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59439855D-01 3.13876605D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59439855D-01-3.13876605D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15943985 3 0.15943985 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03138766 3 -0.03138766 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59457847D-01 3.13884031D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59457847D-01-3.13884031D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15945785 3 0.15945785 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03138840 3 -0.03138840 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59429276D-01 3.13796598D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59429276D-01-3.13796598D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15942928 3 0.15942928 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03137966 3 -0.03137966 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59361859D-01 3.13205913D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59361859D-01-3.13205913D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15936186 3 0.15936186 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03132059 3 -0.03132059 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59357506D-01 3.13302623D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59357506D-01-3.13302623D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15935751 3 0.15935751 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03133026 3 -0.03133026 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59353921D-01 3.13284853D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59353921D-01-3.13284853D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15935392 3 0.15935392 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03132849 3 -0.03132849 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59351874D-01 3.13273781D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59351874D-01-3.13273781D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15935187 3 0.15935187 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03132738 3 -0.03132738 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59354088D-01 3.13269522D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59354088D-01-3.13269522D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15935409 3 0.15935409 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03132695 3 -0.03132695 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59346212D-01 3.13225969D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59346212D-01-3.13225969D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15934621 3 0.15934621 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03132260 3 -0.03132260 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59340522D-01 3.13116136D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59340522D-01-3.13116136D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15934052 3 0.15934052 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03131161 3 -0.03131161 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59344299D-01 3.13136959D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59344299D-01-3.13136959D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15934430 3 0.15934430 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03131370 3 -0.03131370 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59341289D-01 3.13140728D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59341289D-01-3.13140728D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15934129 3 0.15934129 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03131407 3 -0.03131407 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59340831D-01 3.13171269D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59340831D-01-3.13171269D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15934083 3 0.15934083 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03131713 3 -0.03131713 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59339124D-01 3.13215068D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59339124D-01-3.13215068D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15933912 3 0.15933912 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03132151 3 -0.03132151 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59335123D-01 3.13248269D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59335123D-01-3.13248269D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15933512 3 0.15933512 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03132483 3 -0.03132483 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59332683D-01 3.13265155D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59332683D-01-3.13265155D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15933268 3 0.15933268 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03132652 3 -0.03132652 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59336538D-01 3.13231315D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59336538D-01-3.13231315D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15933654 3 0.15933654 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03132313 3 -0.03132313 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59346568D-01 3.13213427D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59346568D-01-3.13213427D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15934657 3 0.15934657 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03132134 3 -0.03132134 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59377985D-01 3.13224722D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59377985D-01-3.13224722D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15937798 3 0.15937798 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03132247 3 -0.03132247 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59402359D-01 3.13203083D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59402359D-01-3.13203083D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15940236 3 0.15940236 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03132031 3 -0.03132031 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59390737D-01 3.13235084D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59390737D-01-3.13235084D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15939074 3 0.15939074 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03132351 3 -0.03132351 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59372370D-01 3.13220953D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59372370D-01-3.13220953D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15937237 3 0.15937237 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03132210 3 -0.03132210 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 2 1.59359587D-01 3.13165559D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.59359587D-01-3.13165559D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.14050644 2 0.15935959 3 0.15935959 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.03131656 3 -0.03131656 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. *** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED. --- SEVERE ERROR, PROGRAM WILL BE ABORTED --- Date and time (Linux) : Wed Oct 9 15:32:24 2019 Host name : nazare063.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 52 minutes 41 seconds Total wall time used in DALTON: 5 minutes 18 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 ========================