************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 14:42:38 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 2.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 1.07162319 Isotope 1 6 : 0.00000000 0.00000000 -1.42837681 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 -1.4283768141 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0716231859 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.999587 0.000000 1.000000 0.000000 IC 11.999587 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 42116.37 MHz ( 1.404851 cm-1) @ Nuclear repulsion energy : 19.200000000000 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 0.00272460 0.00692525 0.02310014 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: 0.17 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 -20.683393 -11.342837 -1.494063 -0.803798 -0.487967 -0.192842 Huckel EWMO eigenvalues for symmetry : 2 -0.683880 -0.339220 Huckel EWMO eigenvalues for symmetry : 3 -0.683880 -0.339220 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:42:38 2019 Host name : nazare066.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 -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 -112.489857493 1.94D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.003813 @ MULPOP C 0.62; O -0.62; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.671697460 7.33D-01 -1.82D-01 5 1 1 0 Virial theorem: -V/T = 2.011600 @ MULPOP C 0.06; O -0.06; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.693648559 3.62D-01 -2.20D-02 5 1 1 0 Virial theorem: -V/T = 2.003882 @ MULPOP C 0.33; O -0.33; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.699357930 5.47D-02 -5.71D-03 5 1 1 0 Virial theorem: -V/T = 2.007548 @ MULPOP C 0.26; O -0.26; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.699762780 1.79D-02 -4.05D-04 5 1 1 0 Virial theorem: -V/T = 2.007283 @ MULPOP C 0.26; O -0.26; ----------------------------------------------------------------------------- @ 6 -112.699824752 9.86D-03 -6.20D-05 5 1 1 0 Virial theorem: -V/T = 2.007245 @ MULPOP C 0.26; O -0.26; ----------------------------------------------------------------------------- @ 7 -112.699836109 1.32D-03 -1.14D-05 5 1 1 0 Virial theorem: -V/T = 2.007276 @ MULPOP C 0.26; O -0.26; ----------------------------------------------------------------------------- @ 8 -112.699836433 1.86D-04 -3.24D-07 5 1 1 0 Virial theorem: -V/T = 2.007277 @ MULPOP C 0.26; O -0.26; ----------------------------------------------------------------------------- @ 9 -112.699836438 1.68D-05 -4.98D-09 5 1 1 0 Virial theorem: -V/T = 2.007277 @ MULPOP C 0.26; O -0.26; ----------------------------------------------------------------------------- @ 10 -112.699836438 2.51D-06 -3.76D-11 5 1 1 0 Virial theorem: -V/T = 2.007277 @ MULPOP C 0.26; O -0.26; ----------------------------------------------------------------------------- @ 11 -112.699836438 4.43D-07 -4.55D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.699836438491 4.43D-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 -20.66413727 -11.43976768 -1.39866073 -0.79172668 -0.56369203 0.25914702 0.29523028 0.59901812 0.66456319 0.81058671 1.01146179 1.19656877 1.31926390 1.75189053 2.34851332 2.45827490 2.72670550 3.01015167 3.21517869 3.34695797 3.76627390 4.45858034 5.03310185 5.72441657 6.26089674 2 B1 -0.56529101 0.07195811 0.41643073 0.79571798 0.98416787 1.81646343 2.14731224 2.89192920 3.13859658 3.35156038 3.75494965 3.96096648 5.53067247 6.26711414 7.03655288 7.42102622 3 B2 -0.56529101 0.07195811 0.41643073 0.79571798 0.98416787 1.81646343 2.14731224 2.89192920 3.13859658 3.35156038 3.75494965 3.96096648 5.53067247 6.26711414 7.03655288 7.42102622 4 A2 0.81058671 1.75189053 3.01015167 3.21517869 5.72441657 6.72896943 E(LUMO) : 0.07195811 au (symmetry 3) - E(HOMO) : -0.56369203 au (symmetry 1) ------------------------------------------ gap : 0.63565014 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.392 0.079 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.699836438491 @ Nuclear repulsion: 19.200000000000 @ Electronic energy: -131.899836438491 @ Final gradient norm: 0.000000443206 Date and time (Linux) : Wed Oct 9 14:42:38 2019 Host name : nazare066.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 0.0010 0.9971 -0.0177 -0.0067 0.0112 0.0439 0.0063 2 C :s 0.0035 -0.0115 0.3230 0.7180 0.5429 0.1251 -0.4116 3 C :s -0.0008 0.0038 0.0004 0.0223 -0.0048 -0.3955 -0.8241 4 C :s 0.0004 -0.0011 -0.0776 -0.1396 0.1767 3.2527 3.0538 5 C :pz -0.0004 0.0075 0.2506 0.0763 -0.7102 0.1916 0.0401 6 C :pz 0.0031 -0.0073 -0.0433 -0.0061 0.0612 0.1452 0.3425 7 C :pz 0.0013 -0.0026 -0.0724 -0.0570 0.1374 1.7307 -1.0166 8 C :dxx -0.0002 0.0007 -0.0041 0.0008 0.0042 -0.0386 -0.1062 9 C :dyy -0.0002 0.0007 -0.0041 0.0008 0.0042 -0.0386 -0.1062 10 C :dzz 0.0003 0.0013 0.0125 0.0085 -0.0126 -0.0605 -0.0800 11 C :dxx -0.0002 0.0018 -0.0076 0.0071 0.0009 -0.3308 -0.6058 12 C :dyy -0.0002 0.0018 -0.0076 0.0071 0.0009 -0.3308 -0.6058 13 C :dzz 0.0009 0.0013 0.0111 0.0156 -0.0134 -0.1269 -0.6771 14 C :fxxz -0.0002 0.0003 -0.0002 -0.0009 -0.0014 0.0034 -0.0252 15 C :fyyz -0.0002 0.0003 -0.0002 -0.0009 -0.0014 0.0034 -0.0252 16 C :fzzz 0.0001 0.0003 0.0038 0.0011 -0.0020 0.0229 -0.0257 17 O :s 0.9953 0.0002 -0.0089 -0.0025 0.0007 0.0292 -0.0013 18 O :s -0.0168 0.0017 0.8376 -0.4426 0.0376 -0.2067 0.0665 19 O :s 0.0058 -0.0004 -0.0002 -0.0059 0.0020 0.1722 -0.0398 20 O :s -0.0032 0.0017 -0.0663 -0.0999 0.0333 -2.7931 0.7410 21 O :pz -0.0048 -0.0009 -0.1551 -0.5804 0.5363 0.1110 -0.1621 22 O :pz 0.0057 -0.0001 0.0089 0.0323 -0.0262 0.0398 0.0070 23 O :pz 0.0029 -0.0004 0.0364 0.0469 0.0039 0.8268 -0.3412 24 O :dxx 0.0012 -0.0001 -0.0007 -0.0028 0.0018 0.0133 -0.0028 25 O :dyy 0.0012 -0.0001 -0.0007 -0.0028 0.0018 0.0133 -0.0028 26 O :dzz 0.0014 -0.0000 0.0047 0.0043 -0.0043 0.0164 -0.0055 27 O :dxx 0.0026 -0.0002 -0.0014 -0.0052 0.0041 0.1647 -0.0282 28 O :dyy 0.0026 -0.0002 -0.0014 -0.0052 0.0041 0.1647 -0.0282 29 O :dzz 0.0018 -0.0003 0.0095 0.0102 -0.0120 0.0687 -0.0496 Orbital 8 9 10 11 12 13 14 1 C :s 0.0600 0.1626 0.0000 0.0633 -0.5192 -0.1968 -0.0000 2 C :s 0.5755 0.5141 0.0000 0.1572 -2.8581 -0.9851 -0.0000 3 C :s 0.2579 0.2251 0.0000 0.2695 1.3197 0.6284 -0.0000 4 C :s -1.3594 -0.3261 -0.0000 2.7182 -2.6873 -0.0811 0.0000 5 C :pz 0.6716 -0.3478 -0.0000 -0.1185 -0.2734 1.3482 0.0000 6 C :pz 0.9359 0.9370 0.0000 1.0114 0.4685 -0.5483 -0.0000 7 C :pz -1.3508 0.3595 0.0000 1.9612 -0.3523 0.7976 -0.0000 8 C :dxx 0.0298 0.0130 -0.0144 0.0264 0.1702 0.0946 0.0023 9 C :dyy 0.0298 0.0130 0.0144 0.0264 0.1702 0.0946 -0.0023 10 C :dzz 0.0170 0.0454 0.0000 0.0221 0.1927 0.0701 -0.0000 11 C :dxx 0.2817 0.0489 0.4968 0.0981 1.3191 0.2096 -0.1498 12 C :dyy 0.2817 0.0489 -0.4968 0.0981 1.3191 0.2096 0.1498 13 C :dzz -0.0723 0.6567 0.0000 0.4203 0.8563 1.6376 -0.0000 14 C :fxxz -0.0480 -0.0445 0.0063 -0.0355 -0.0234 0.0659 0.0668 15 C :fyyz -0.0480 -0.0445 -0.0063 -0.0355 -0.0234 0.0659 -0.0668 16 C :fzzz -0.0845 -0.0009 -0.0000 -0.0160 -0.0204 0.1294 0.0000 17 O :s 0.0024 0.0445 -0.0000 0.2077 -0.0045 -0.0681 0.0000 18 O :s -0.2904 0.0103 -0.0000 1.0798 0.0073 -0.3447 0.0000 19 O :s -0.1808 -0.3503 0.0000 1.1192 -0.0865 -0.0523 -0.0000 20 O :s 1.3434 0.0214 -0.0000 -9.1355 0.6834 -2.2602 0.0000 21 O :pz 0.5628 -0.4696 -0.0000 -0.0202 -0.2397 0.1447 0.0000 22 O :pz -0.3595 -0.3717 0.0000 -0.3679 -0.2041 1.3741 -0.0000 23 O :pz 0.4043 1.8430 0.0000 2.4549 0.5615 0.3205 -0.0000 24 O :dxx -0.0245 -0.0452 0.0022 0.0859 -0.0067 -0.0016 -0.0064 25 O :dyy -0.0245 -0.0452 -0.0022 0.0859 -0.0067 -0.0016 0.0064 26 O :dzz -0.0061 -0.0233 -0.0000 0.1074 -0.0058 0.0075 0.0000 27 O :dxx -0.1520 -0.2202 0.0408 0.8919 -0.0326 -0.0381 0.4932 28 O :dyy -0.1520 -0.2202 -0.0408 0.8919 -0.0326 -0.0381 -0.4932 29 O :dzz -0.0503 -0.3725 0.0000 0.8879 -0.1247 -0.1765 -0.0000 30 O :fxxz 0.0243 0.0292 -0.0002 0.0223 0.0060 -0.0699 -0.0036 31 O :fyyz 0.0243 0.0292 0.0002 0.0223 0.0060 -0.0699 0.0036 32 O :fzzz 0.0162 0.0380 0.0000 0.0231 0.0106 -0.0610 -0.0000 Orbital 15 1 C :s -0.2449 2 C :s -1.2136 3 C :s -0.1694 4 C :s -0.0614 5 C :pz -2.0500 6 C :pz 2.0526 7 C :pz 0.1182 8 C :dxx -0.0758 9 C :dyy -0.0758 10 C :dzz 0.0217 11 C :dxx 0.0482 12 C :dyy 0.0482 13 C :dzz -0.2330 14 C :fxxz -0.1011 15 C :fyyz -0.1011 16 C :fzzz -0.3320 17 O :s -0.1084 18 O :s -0.5350 19 O :s -0.1086 20 O :s 2.1447 21 O :pz -0.5385 22 O :pz 0.6623 23 O :pz -0.9365 27 O :dxx -0.3787 28 O :dyy -0.3787 29 O :dzz 0.7188 30 O :fxxz -0.0722 31 O :fyyz -0.0722 32 O :fzzz -0.0843 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3910 -0.7752 0.2366 0.2445 -0.0222 4.3620 1.4730 2 C :px 0.0200 0.1454 1.6444 -0.2170 0.1272 -6.5170 -2.8210 3 C :px 0.0277 -0.4089 -1.4549 -0.6952 -0.4394 -0.4364 -0.4030 4 C :dxz -0.0203 0.0091 0.0113 0.0056 0.0217 -0.0112 0.1569 5 C :dxz -0.0434 0.0119 0.0065 -0.1584 -1.2384 0.1930 -0.8335 6 C :fxxx -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544 7 C :fxyy -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544 8 C :fxzz -0.0081 -0.0084 -0.1136 -0.0057 -0.0307 0.4792 0.2700 9 O :px -0.8058 0.5131 -0.0184 -0.2548 0.1493 0.1491 0.0171 10 O :px 0.0052 -0.0933 0.0282 -1.4322 0.1774 0.0042 -0.1092 11 O :px -0.0207 0.2351 0.0639 1.7682 0.6125 -0.2981 0.6946 12 O :dxz 0.0072 0.0049 -0.0045 0.0130 0.0268 -0.0020 -0.0021 13 O :dxz 0.0272 0.0083 -0.0335 -0.0145 -0.0020 0.3050 -1.1157 14 O :fxxx -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100 15 O :fxyy -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100 16 O :fxzz -0.0041 0.0065 0.0017 0.1021 -0.0015 0.0018 0.0133 Orbital 8 9 10 11 1 C :px -0.0000 -0.1855 0.1411 -0.5420 2 C :px 0.0000 0.4630 -0.3996 5.1128 3 C :px -0.0000 0.1611 -0.3491 -0.4883 4 C :dxz 0.0000 0.7588 0.8632 -0.0520 5 C :dxz -0.0000 -0.2650 -0.8395 -0.2764 6 C :fxxx -0.2038 -0.0911 0.1282 -0.7286 7 C :fxyy 0.6115 -0.0911 0.1282 -0.7286 8 C :fxzz 0.0000 0.1603 -0.3809 -1.0796 9 O :px 0.0000 -2.5095 1.8398 -1.0649 10 O :px -0.0000 3.8436 -2.7012 1.9432 11 O :px 0.0000 0.1866 0.3024 0.2636 12 O :dxz -0.0000 -0.0171 0.0128 0.0478 13 O :dxz 0.0000 0.3922 -0.3605 -0.4106 14 O :fxxx -0.0059 -0.2851 0.1791 -0.1251 15 O :fxyy 0.0178 -0.2851 0.1791 -0.1251 16 O :fxzz 0.0000 -0.2202 0.2729 -0.1907 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3910 -0.7752 0.2366 0.2445 -0.0222 4.3620 1.4730 2 C :py 0.0200 0.1454 1.6444 -0.2170 0.1272 -6.5170 -2.8210 3 C :py 0.0277 -0.4089 -1.4549 -0.6952 -0.4394 -0.4364 -0.4030 4 C :dyz -0.0203 0.0091 0.0113 0.0056 0.0217 -0.0112 0.1569 5 C :dyz -0.0434 0.0119 0.0065 -0.1584 -1.2384 0.1930 -0.8335 6 C :fxxy -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544 7 C :fyyy -0.0002 -0.0126 -0.1102 0.0197 -0.0084 0.4508 0.1544 8 C :fyzz -0.0081 -0.0084 -0.1136 -0.0057 -0.0307 0.4792 0.2700 9 O :py -0.8058 0.5131 -0.0184 -0.2548 0.1493 0.1491 0.0171 10 O :py 0.0052 -0.0933 0.0282 -1.4322 0.1774 0.0042 -0.1092 11 O :py -0.0207 0.2351 0.0639 1.7682 0.6125 -0.2981 0.6946 12 O :dyz 0.0072 0.0049 -0.0045 0.0130 0.0268 -0.0020 -0.0021 13 O :dyz 0.0272 0.0083 -0.0335 -0.0145 -0.0020 0.3050 -1.1157 14 O :fxxy -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100 15 O :fyyy -0.0003 0.0073 -0.0036 0.0984 -0.0137 0.0040 0.0100 16 O :fyzz -0.0041 0.0065 0.0017 0.1021 -0.0015 0.0018 0.0133 Orbital 8 9 10 11 1 C :py -0.0000 -0.1855 0.1411 -0.5420 2 C :py 0.0000 0.4630 -0.3996 5.1128 3 C :py -0.0000 0.1611 -0.3491 -0.4883 4 C :dyz 0.0000 0.7588 0.8632 -0.0520 5 C :dyz -0.0000 -0.2650 -0.8395 -0.2764 6 C :fxxy 0.6115 -0.0911 0.1282 -0.7286 7 C :fyyy -0.2038 -0.0911 0.1282 -0.7286 8 C :fyzz 0.0000 0.1603 -0.3809 -1.0796 9 O :py 0.0000 -2.5095 1.8398 -1.0649 10 O :py -0.0000 3.8436 -2.7012 1.9432 11 O :py 0.0000 0.1866 0.3024 0.2636 12 O :dyz -0.0000 -0.0171 0.0128 0.0478 13 O :dyz 0.0000 0.3922 -0.3605 -0.4106 14 O :fxxy 0.0178 -0.2851 0.1791 -0.1251 15 O :fyyy -0.0059 -0.2851 0.1791 -0.1251 16 O :fyzz 0.0000 -0.2202 0.2729 -0.1907 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy -0.0289 0.0047 0.2830 1.1469 0.0393 -0.0175 2 C :dxy 0.9937 -0.2997 -0.0798 -0.6165 0.0772 0.1067 3 C :fxyz 0.0126 0.1336 0.9625 -0.2590 0.2812 0.1208 4 O :dxy 0.0044 -0.0129 -0.0036 0.0060 -0.1316 1.1642 5 O :dxy 0.0815 0.9865 -0.3410 0.1408 -0.0199 -0.6360 6 O :fxyz -0.0005 -0.0071 -0.0905 -0.0064 1.0112 0.1375 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 14:42:38 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -113.1178032353820129 Iter. 1: Coupled cluster CC2 energy : -113.1157451798452342 Iter. 2: Coupled cluster CC2 energy : -113.1305708182935348 Iter. 3: Coupled cluster CC2 energy : -113.1392545463183978 Iter. 4: Coupled cluster CC2 energy : -113.1388351560746202 Iter. 5: Coupled cluster CC2 energy : -113.1386756551214035 Iter. 6: Coupled cluster CC2 energy : -113.1387414836382419 Iter. 7: Coupled cluster CC2 energy : -113.1387399739872563 Iter. 8: Coupled cluster CC2 energy : -113.1387353123061814 Iter. 9: Coupled cluster CC2 energy : -113.1387354194649646 Iter. 10: Coupled cluster CC2 energy : -113.1387356863833276 Iter. 11: Coupled cluster CC2 energy : -113.1387357303060384 Iter. 12: Coupled cluster CC2 energy : -113.1387357903457058 Iter. 13: Coupled cluster CC2 energy : -113.1387357960219475 CC2 energy converged to within 0.10D-07 is -113.138735796022 Final 2-norm of the CC vector function: 1.71810393D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6998364385 Total MP2 energy: -113.1178032354 Total CC2 energy: -113.1387357960 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2808572026 7.6425132469 2 0.3693761731 10.0512369631 3 0.5222715908 14.2117329182 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.857878593465855 @@ 1 2 -112.769359622962199 @@ 1 3 -112.616464205260556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9972 % Double Excitation Contribution : 5.0028 % ||T1||/||T2|| : 4.3576 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 | 136 | | 0.674661 | | 3 3 | 1 1 | 151 | | -0.674661 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.094877 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.046720 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.094877 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.046720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194933 Printed all double excitations greater than 0.044734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4758 % Double Excitation Contribution : 8.5242 % ||T1||/||T2|| : 3.2759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.220614 | | 2 2 | 1 1 | 136 | | 0.621166 | | 3 3 | 1 1 | 151 | | 0.621166 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.102066 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.168907 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.102066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.191286 Printed all double excitations greater than 0.058393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6151 % Double Excitation Contribution : 5.3849 % ||T1||/||T2|| : 4.1917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.909095 | | 1 1 | 2 5 | 110 | | -0.234730 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.088323 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.088323 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.049210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.194541 Printed all double excitations greater than 0.046411 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.151 Start vector guessed from diagonal ... selected element no.109 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2161737861 5.8823879503 2 0.2447778709 6.6607446908 3 0.4662272563 12.6866889996 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.922562009900076 @@ 1 2 -112.893957925135766 @@ 1 3 -112.672508539748748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6667 % Double Excitation Contribution (+/-): 0.7639 % / 0.5694 % ||T1||/||T2|| : 8.6024 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 | 136 | | 0.682297 | | 3 3 | 1 1 | 151 | | 0.682297 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.064376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4485 % Double Excitation Contribution (+/-): 0.3056 % / 1.2459 % ||T1||/||T2|| : 7.9658 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 | 136 | | -0.684318 | | 3 3 | 1 1 | 151 | | 0.684318 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.075195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4837 % Double Excitation Contribution (+/-): 0.4865 % / 1.0298 % ||T1||/||T2|| : 8.0593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.930773 | | 1 1 | 3 5 | 111 | | 0.289767 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.031918 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.040686 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.031918 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.040686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.024627 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 77 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2587368713 7.0405884145 2 0.4619565542 12.5704772846 3 0.5340631463 14.5325974657 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.879998924710904 @@ 2 2 -112.676779241824164 @@ 2 3 -112.604672649747641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9253 % Double Excitation Contribution : 5.0747 % ||T1||/||T2|| : 4.3250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.942941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.110598 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.092107 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.056374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.194859 Printed all double excitations greater than 0.045054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2328 % Double Excitation Contribution : 9.7672 % ||T1||/||T2|| : 3.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.905880 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 21 1 2 | 10 48 | 5086 | 0.063337 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.063532 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.132873 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.167243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.189982 Printed all double excitations greater than 0.062505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1875 % Double Excitation Contribution : 5.8125 % ||T1||/||T2|| : 4.0255 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 | 76 | | 0.946051 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.125847 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.059335 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.103826 | | 4 1 3 1 | 6 8 1 5 | 108 116 | 12528 | 0.048440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.194101 Printed all double excitations greater than 0.048218 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 76 Start vector guessed from diagonal ... selected element no. 77 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1946193685 5.2958624099 2 0.3850779838 10.4785049677 3 0.5092397878 13.8571195201 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.944116427560957 @@ 2 2 -112.753657812231026 @@ 2 3 -112.629496008248168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9831 % Double Excitation Contribution (+/-): 0.2945 % / 0.7224 % ||T1||/||T2|| : 9.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.963349 | | 2 1 | 2 5 | 62 | | -0.210619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.028200 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.028322 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.037188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5185 % Double Excitation Contribution (+/-): 0.6882 % / 1.7933 % ||T1||/||T2|| : 6.2688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.952945 | | 2 1 | 2 4 | 47 | | 0.215502 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.039398 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.035854 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.037076 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.043162 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.057805 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.044309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197503 Printed all double excitations greater than 0.031506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3223 % Double Excitation Contribution (+/-): 0.4644 % / 1.2133 % ||T1||/||T2|| : 7.6553 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 | 76 | | 0.952778 | | 1 2 | 3 1 | 78 | | 0.225263 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.056197 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.043367 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.050029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025905 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2587368713 7.0405884145 2 0.4619565542 12.5704772846 3 0.5340631463 14.5325974657 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.879998924710918 @@ 3 2 -112.676779241824164 @@ 3 3 -112.604672649747627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9253 % Double Excitation Contribution : 5.0747 % ||T1||/||T2|| : 4.3250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.942941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.092107 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.110598 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.056374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.194859 Printed all double excitations greater than 0.045054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2328 % Double Excitation Contribution : 9.7672 % ||T1||/||T2|| : 3.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.905880 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 21 2 2 | 25 48 | 5101 | 0.063337 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.063532 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.167243 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.132873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.189982 Printed all double excitations greater than 0.062505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1875 % Double Excitation Contribution : 5.8125 % ||T1||/||T2|| : 4.0255 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 | 82 | | 0.946051 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.103826 | | 3 1 1 1 | 3 18 1 5 | 3 126 | 13503 | 0.048440 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.125847 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.059335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.194101 Printed all double excitations greater than 0.048218 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1946193685 5.2958624099 2 0.3850779838 10.4785049677 3 0.5092397878 13.8571195201 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.944116427560971 @@ 3 2 -112.753657812231026 @@ 3 3 -112.629496008248154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9831 % Double Excitation Contribution (+/-): 0.2945 % / 0.7224 % ||T1||/||T2|| : 9.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.963349 | | 3 1 | 2 5 | 62 | | -0.210619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.037188 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.028200 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.028322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5185 % Double Excitation Contribution (+/-): 0.6882 % / 1.7933 % ||T1||/||T2|| : 6.2688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.952945 | | 3 1 | 2 4 | 47 | | 0.215502 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.037076 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.039398 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.044309 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.057805 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.043162 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.035854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197503 Printed all double excitations greater than 0.031506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3223 % Double Excitation Contribution (+/-): 0.4644 % / 1.2133 % ||T1||/||T2|| : 7.6553 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 | 82 | | 0.952778 | | 1 3 | 3 1 | 84 | | 0.225263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.050029 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.056197 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.043367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025905 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2693732875 7.3300200216 2 0.2808570322 7.6425086106 3 0.6549628836 17.8224466694 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.869362508540306 @@ 4 2 -112.857878763846955 @@ 4 3 -112.483772912402287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1909 % Double Excitation Contribution : 5.8091 % ||T1||/||T2|| : 4.0267 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 | 46 | | -0.671040 | | 3 2 | 1 1 | 31 | | 0.671112 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.084490 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.084482 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.084483 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.084489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.194104 Printed all double excitations greater than 0.048204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1565 % Double Excitation Contribution : 6.8435 % ||T1||/||T2|| : 3.6895 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 | 46 | | 0.668104 | | 3 2 | 1 1 | 31 | | 0.668083 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.090436 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.090439 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.097468 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.097464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.193035 Printed all double excitations greater than 0.052320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4178 % Double Excitation Contribution : 8.5822 % ||T1||/||T2|| : 3.2637 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 | 47 | | 0.659471 | | 3 2 | 2 1 | 32 | | 0.659440 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.112884 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.112881 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.108399 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.108401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058591 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2447766365 6.6607111002 2 0.2676770952 7.2838642829 3 0.6546336102 17.8134866832 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.893959159566776 @@ 4 2 -112.871058700777766 @@ 4 3 -112.484102185846439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4484 % Double Excitation Contribution (+/-): 0.3056 % / 1.2460 % ||T1||/||T2|| : 7.9656 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 | 46 | | 0.684312 | | 3 2 | 1 1 | 31 | | 0.684325 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.035814 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.035814 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.039382 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.039382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0916 % Double Excitation Contribution (+/-): 0.3402 % / 1.5683 % ||T1||/||T2|| : 7.1693 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 | 46 | | 0.684938 | | 3 2 | 1 1 | 31 | | -0.684924 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.039417 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.039419 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.046603 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.046599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2769 % Double Excitation Contribution (+/-): 0.6920 % / 2.0311 % ||T1||/||T2|| : 5.9768 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 | 47 | | 0.680832 | | 3 2 | 2 1 | 32 | | 0.680788 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.038868 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.055560 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.055555 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.053223 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.038869 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.053228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033004 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.1387357960219475 Iter. 1: Coupled cluster CCSD energy : -113.0890352832442005 Iter. 2: Coupled cluster CCSD energy : -113.1054885722454344 Iter. 3: Coupled cluster CCSD energy : -113.1106782679696039 Iter. 4: Coupled cluster CCSD energy : -113.1109358981608608 Iter. 5: Coupled cluster CCSD energy : -113.1108945545036590 Iter. 6: Coupled cluster CCSD energy : -113.1107708072982660 Iter. 7: Coupled cluster CCSD energy : -113.1107218501387166 Iter. 8: Coupled cluster CCSD energy : -113.1107179949388808 Iter. 9: Coupled cluster CCSD energy : -113.1107142557620051 Iter. 10: Coupled cluster CCSD energy : -113.1107150027431487 Iter. 11: Coupled cluster CCSD energy : -113.1107143620019713 Iter. 12: Coupled cluster CCSD energy : -113.1107143262283188 Iter. 13: Coupled cluster CCSD energy : -113.1107143003876416 Iter. 14: Coupled cluster CCSD energy : -113.1107143060777247 CCSD energy converged to within 0.10D-07 is -113.110714306078 Final 2-norm of the CC vector function: 1.42639674D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6998364385 Total RSTAR energy: -113.1387357960 Total CCSD energy: -113.1107143061 +--------------------------------------------+ ! 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: 27462 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 0.2524853749 6.8704765447 2 0.3934568574 10.7065057177 3 0.5323869457 14.4869857265 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.858228931143159 @@ 1 2 -112.717257448641448 @@ 1 3 -112.578327360426201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1050 % Double Excitation Contribution : 6.8950 % ||T1||/||T2|| : 3.6747 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 | 136 | | 0.667236 | | 3 3 | 1 1 | 151 | | -0.667236 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.116556 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.055020 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.116556 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.055020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.192982 Printed all double excitations greater than 0.052517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3107 % Double Excitation Contribution : 7.6893 % ||T1||/||T2|| : 3.4648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.272030 | | 1 1 | 3 5 | 111 | | 0.227639 | | 2 2 | 1 1 | 136 | | 0.606903 | | 3 3 | 1 1 | 151 | | 0.606903 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.106159 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.109659 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.106159 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.065585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.192157 Printed all double excitations greater than 0.055459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6623 % Double Excitation Contribution : 7.3377 % ||T1||/||T2|| : 3.5536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.873626 | | 1 1 | 2 5 | 110 | | -0.245986 | | 2 2 | 1 1 | 136 | | -0.193228 | | 3 3 | 1 1 | 151 | | -0.193228 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.076584 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.076584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054176 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.1927504130 5.2450055459 2 0.2230365597 6.0691335192 3 0.4680123152 12.7352629234 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.917963893034951 @@ 1 2 -112.887677746363707 @@ 1 3 -112.642701990897379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7289 % Double Excitation Contribution (+/-): 0.6191 % / 0.6520 % ||T1||/||T2|| : 8.8130 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 | 136 | | 0.682128 | | 3 3 | 1 1 | 151 | | 0.682128 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.056505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3995 % Double Excitation Contribution (+/-): 0.2020 % / 1.3985 % ||T1||/||T2|| : 7.8410 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 | 136 | | -0.683880 | | 3 3 | 1 1 | 151 | | 0.683880 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.078131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2042 % Double Excitation Contribution (+/-): 0.2919 % / 1.5039 % ||T1||/||T2|| : 7.3951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.912729 | | 1 1 | 3 5 | 111 | | 0.316107 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.037580 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.037580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026801 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2541179400 6.9149008991 2 0.4471351640 12.1671667422 3 0.5233134449 14.2400832111 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.856596366108676 @@ 2 2 -112.663579142048775 @@ 2 3 -112.587400861190659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6405 % Double Excitation Contribution : 5.3595 % ||T1||/||T2|| : 4.2022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.941883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.109948 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074324 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.056280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.194567 Printed all double excitations greater than 0.046301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3790 % Double Excitation Contribution : 23.6210 % ||T1||/||T2|| : 1.7982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.835534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.164178 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.342108 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.186295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.174790 Printed all double excitations greater than 0.097203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4927 % Double Excitation Contribution : 7.5073 % ||T1||/||T2|| : 3.5100 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 | 76 | | 0.933002 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.135111 | | 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.065099 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.081227 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.056865 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.060180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.192346 Printed all double excitations greater than 0.054799 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.1866246547 5.0783151826 2 0.3817058796 10.3867453445 3 0.4929584013 13.4140804579 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.924089651360603 @@ 2 2 -112.729008426497714 @@ 2 3 -112.617755904755015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8432 % Double Excitation Contribution (+/-): 0.2033 % / 0.9535 % ||T1||/||T2|| : 9.2435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.960521 | | 2 1 | 2 5 | 62 | | -0.219855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.022422 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.037101 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.026899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0570 % Double Excitation Contribution (+/-): 0.3833 % / 2.5597 % ||T1||/||T2|| : 5.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.947437 | | 2 1 | 2 4 | 47 | | 0.212054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.042332 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.038977 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.084463 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.065290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197035 Printed all double excitations greater than 0.034310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2152 % Double Excitation Contribution (+/-): 0.3675 % / 2.4173 % ||T1||/||T2|| : 5.9084 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 | 76 | | 0.925830 | | 1 2 | 3 1 | 78 | | 0.276528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.035940 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.063523 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.062102 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.041320 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.055300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197196 Printed all double excitations greater than 0.033375 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2541179400 6.9149008991 2 0.4471351640 12.1671667422 3 0.5233134449 14.2400832111 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.856596366108676 @@ 3 2 -112.663579142048775 @@ 3 3 -112.587400861190673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6405 % Double Excitation Contribution : 5.3595 % ||T1||/||T2|| : 4.2022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.941883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074324 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.109948 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.056280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.194567 Printed all double excitations greater than 0.046301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3790 % Double Excitation Contribution : 23.6210 % ||T1||/||T2|| : 1.7982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.835534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.342108 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.164178 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.186295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.174790 Printed all double excitations greater than 0.097203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4927 % Double Excitation Contribution : 7.5073 % ||T1||/||T2|| : 3.5100 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 | 82 | | 0.933002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.081227 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.135111 | | 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.065099 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.060180 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.056865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.192346 Printed all double excitations greater than 0.054799 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.1866246547 5.0783151826 2 0.3817058796 10.3867453445 3 0.4929584013 13.4140804579 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.924089651360603 @@ 3 2 -112.729008426497714 @@ 3 3 -112.617755904755015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8432 % Double Excitation Contribution (+/-): 0.2033 % / 0.9535 % ||T1||/||T2|| : 9.2435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.960521 | | 3 1 | 2 5 | 62 | | -0.219855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.037101 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.026899 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.022422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0570 % Double Excitation Contribution (+/-): 0.3833 % / 2.5597 % ||T1||/||T2|| : 5.7428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.947437 | | 3 1 | 2 4 | 47 | | 0.212054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.042332 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.084463 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.038977 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.065290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197035 Printed all double excitations greater than 0.034310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2152 % Double Excitation Contribution (+/-): 0.3675 % / 2.4173 % ||T1||/||T2|| : 5.9084 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 | 82 | | 0.925830 | | 1 3 | 3 1 | 84 | | 0.276528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.035940 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.063523 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.041320 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.062102 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.055300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197196 Printed all double excitations greater than 0.033375 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.2481139431 6.7515238327 2 0.2524849842 6.8704659116 3 0.6173375769 16.7986099927 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.862600363009648 @@ 4 2 -112.858229321905029 @@ 4 3 -112.493376729163685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0787 % Double Excitation Contribution : 6.9213 % ||T1||/||T2|| : 3.6672 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 | 46 | | -0.666741 | | 3 2 | 1 1 | 31 | | 0.666740 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.096201 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.096201 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.096201 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.096201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192955 Printed all double excitations greater than 0.052617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4215 % Double Excitation Contribution : 9.5785 % ||T1||/||T2|| : 3.0725 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 | 46 | | 0.657553 | | 3 2 | 1 1 | 31 | | 0.657553 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.108956 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.108956 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.120780 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.120780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.190180 Printed all double excitations greater than 0.061898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3619 % Double Excitation Contribution : 97.6381 % ||T1||/||T2|| : 0.1555 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 | 46 | | 0.034527 | | 3 2 | 1 1 | 31 | | 0.034530 | | 4 1 | 1 5 | 25 | | 0.140091 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.915709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.030737 Printed all double excitations greater than 0.197624 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.2230377213 6.0691651284 2 0.2415023141 6.5716122579 3 0.5745948788 15.6355220128 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.887676584748291 @@ 4 2 -112.869211991929959 @@ 4 3 -112.536119427253638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3996 % Double Excitation Contribution (+/-): 0.2020 % / 1.3985 % ||T1||/||T2|| : 7.8411 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 | 46 | | 0.683880 | | 3 2 | 1 1 | 31 | | 0.683880 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.034116 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.034116 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.044011 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.044011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6887 % Double Excitation Contribution (+/-): 0.2082 % / 2.1031 % ||T1||/||T2|| : 6.5012 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 | 46 | | 0.683167 | | 3 2 | 1 1 | 31 | | -0.683167 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.040320 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.040320 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.056663 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.056663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0455 % Double Excitation Contribution (+/-): 7.2150 % / 91.7395 % ||T1||/||T2|| : 0.1028 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 | 46 | | 0.070335 | | 3 2 | 1 1 | 31 | | -0.070335 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.203487 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.242590 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.876552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.020450 Printed all double excitations greater than 0.198952 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -113.1107143060777247 Iter. 1: Coupled cluster CC3 energy : -113.1431180896087909 Iter. 2: Coupled cluster CC3 energy : -113.1392949032206872 Iter. 3: Coupled cluster CC3 energy : -113.1405002378524784 Iter. 4: Coupled cluster CC3 energy : -113.1410523080649853 Iter. 5: Coupled cluster CC3 energy : -113.1410277508011291 Iter. 6: Coupled cluster CC3 energy : -113.1410515762476479 Iter. 7: Coupled cluster CC3 energy : -113.1410566720275597 Iter. 8: Coupled cluster CC3 energy : -113.1410561637995045 Iter. 9: Coupled cluster CC3 energy : -113.1410561924321172 Iter. 10: Coupled cluster CC3 energy : -113.1410561396364898 Iter. 11: Coupled cluster CC3 energy : -113.1410561501887884 Iter. 12: Coupled cluster CC3 energy : -113.1410561612565573 Iter. 13: Coupled cluster CC3 energy : -113.1410561607473255 CC3 energy converged to within 0.10D-07 is -113.141056160747 Final 2-norm of the CC vector function: 3.02049775D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6998364385 Total RSTAR energy: -113.1107143061 Total CC3 energy: -113.1410561607 +--------------------------------------------+ ! 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: 27462 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 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.532387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2561015514 6.9688777115 2 0.3883888650 10.5685986286 3 0.5172055750 14.0738796163 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.884954609362012 @@ 1 2 -112.752667295740508 @@ 1 3 -112.623850585766363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5970 % Double Excitation Contribution : 9.4030 % ||T1||/||T2|| : 3.1040 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 | 136 | | 0.658437 | | 3 3 | 1 1 | 151 | | -0.658437 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.143817 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.073484 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.143817 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.073484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.190365 Printed all double excitations greater than 0.061329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9146 % Double Excitation Contribution : 14.0854 % ||T1||/||T2|| : 2.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.289275 | | 1 1 | 3 5 | 111 | | 0.221798 | | 2 2 | 1 1 | 136 | | 0.577312 | | 3 3 | 1 1 | 151 | | 0.577312 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.151152 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.174677 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.151152 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.100570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.185380 Printed all double excitations greater than 0.075061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2584 % Double Excitation Contribution : 11.7416 % ||T1||/||T2|| : 2.7417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.846116 | | 1 1 | 2 5 | 110 | | -0.301663 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.089117 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.089117 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.070531 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.070531 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.071548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9153 Printed all single excitations greater than 0.187892 Printed all double excitations greater than 0.068532 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256168 6.970687 2 0.388309 10.566434 3 0.517335 14.077411 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256168 6.970682 2 0.388310 10.566446 3 0.517334 14.077386 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.623721727687467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6289 % Double Excitation Contribution : 9.3711 % ||T1||/||T2|| : 3.1098 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 | 136 | | 0.658557 | | 3 3 | 1 1 | 151 | | -0.658557 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.143450 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.073269 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.143450 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.073269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.190398 Printed all double excitations greater than 0.061225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0370 % Double Excitation Contribution : 13.9630 % ||T1||/||T2|| : 2.4823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.288586 | | 1 1 | 3 5 | 111 | | 0.221694 | | 2 2 | 1 1 | 136 | | 0.578053 | | 3 3 | 1 1 | 151 | | 0.578053 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.150424 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.173245 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.150424 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.100381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.185512 Printed all double excitations greater than 0.074734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3427 % Double Excitation Contribution : 11.6573 % ||T1||/||T2|| : 2.7529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.846814 | | 1 1 | 2 5 | 110 | | -0.301000 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.089013 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.089013 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.069592 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.069592 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.070849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.187982 Printed all double excitations greater than 0.068286 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256719 6.985669 2 0.387841 10.553696 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256719 6.985687 2 0.387840 10.553662 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.753216205929348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8765 % Double Excitation Contribution : 9.1235 % ||T1||/||T2|| : 3.1561 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 | 136 | | 0.659481 | | 3 3 | 1 1 | 151 | | -0.659481 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.140595 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.071654 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.140595 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.071654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.190658 Printed all double excitations greater than 0.060410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9036 % Double Excitation Contribution : 13.0964 % ||T1||/||T2|| : 2.5760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.283588 | | 1 1 | 3 5 | 111 | | 0.221048 | | 2 2 | 1 1 | 136 | | 0.583288 | | 3 3 | 1 1 | 151 | | 0.583288 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.145153 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.162976 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.145153 | | 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.098936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.186444 Printed all double excitations greater than 0.072378 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257234 6.999690 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257233 6.999672 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.883822941474932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0866 % Double Excitation Contribution : 8.9134 % ||T1||/||T2|| : 3.1967 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 | 136 | | 0.660263 | | 3 3 | 1 1 | 151 | | -0.660263 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.138167 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.070250 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.138167 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.070250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.190879 Printed all double excitations greater than 0.059711 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.468012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2032081089 5.5295739255 2 0.2308604646 6.2820328011 3 0.4559497681 12.4070243195 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.937848051860115 @@ 1 2 -112.910195696149572 @@ 1 3 -112.685106392671756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1587 % Double Excitation Contribution (+/-): 1.0783 % / 0.7629 % ||T1||/||T2|| : 7.3014 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 | 136 | | 0.680560 | | 3 3 | 1 1 | 151 | | 0.680560 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.081132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198150 Printed all double excitations greater than 0.027139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6270 % Double Excitation Contribution (+/-): 0.2298 % / 2.1432 % ||T1||/||T2|| : 6.4141 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 | 136 | | -0.681468 | | 3 3 | 1 1 | 151 | | 0.681468 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.106063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197613 Printed all double excitations greater than 0.030809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5424 % Double Excitation Contribution (+/-): 0.3635 % / 2.0940 % ||T1||/||T2|| : 6.3001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.913840 | | 1 1 | 3 5 | 111 | | 0.300732 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.044027 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.044027 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.032519 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.032519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.031353 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203186 5.528962 2 0.230867 6.282213 3 0.456056 12.409928 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203186 5.528979 2 0.230868 6.282226 3 0.456056 12.409910 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.685000346606813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1654 % Double Excitation Contribution (+/-): 1.0721 % / 0.7624 % ||T1||/||T2|| : 7.3150 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 | 136 | | 0.680583 | | 3 3 | 1 1 | 151 | | 0.680583 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.080829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6354 % Double Excitation Contribution (+/-): 0.2295 % / 2.1350 % ||T1||/||T2|| : 6.4258 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 | 136 | | -0.681497 | | 3 3 | 1 1 | 151 | | 0.681497 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.105761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.030754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5448 % Double Excitation Contribution (+/-): 0.3630 % / 2.0922 % ||T1||/||T2|| : 6.3031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.913856 | | 1 1 | 3 5 | 111 | | 0.300749 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.043986 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.043986 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.032503 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.032503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031338 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202887 5.520844 2 0.231047 6.287113 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202888 5.520864 2 0.231048 6.287129 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.910008423514583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2689 % Double Excitation Contribution (+/-): 0.9753 % / 0.7558 % ||T1||/||T2|| : 7.5344 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 | 136 | | 0.680951 | | 3 3 | 1 1 | 151 | | 0.680951 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.075801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198261 Printed all double excitations greater than 0.026314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7696 % Double Excitation Contribution (+/-): 0.2275 % / 2.0029 % ||T1||/||T2|| : 6.6207 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 | 136 | | -0.681992 | | 3 3 | 1 1 | 151 | | 0.681992 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.100729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.029869 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202861 5.520118 Converged root to diff. 0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.938195566580831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2790 % Double Excitation Contribution (+/-): 0.9661 % / 0.7549 % ||T1||/||T2|| : 7.5569 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 | 136 | | 0.680985 | | 3 3 | 1 1 | 151 | | 0.680985 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.075316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.026237 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.523313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2511221156 6.8333803711 2 0.4151816502 11.2976674007 3 0.5202953960 14.1579579226 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.889934045150227 @@ 2 2 -112.725874510539668 @@ 2 3 -112.620760764769713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5772 % Double Excitation Contribution : 7.4228 % ||T1||/||T2|| : 3.5316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.936019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.141446 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.101259 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.062403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192434 Printed all double excitations greater than 0.054490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.6926 % Double Excitation Contribution : 46.3074 % ||T1||/||T2|| : 1.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.705807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.247390 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.488847 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.292136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.146550 Printed all double excitations greater than 0.136099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.1610 % Double Excitation Contribution : 36.8390 % ||T1||/||T2|| : 1.3094 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 | 76 | | 0.743663 | | 1 2 | 3 1 | 78 | | 0.175677 | | 2 1 | 1 4 | 46 | | -0.164099 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.139204 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.380021 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.321313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.158948 Printed all double excitations greater than 0.121390 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251141 6.833902 2 0.415250 11.299531 3 0.520335 14.159048 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.620720690222200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5813 % Double Excitation Contribution : 7.4187 % ||T1||/||T2|| : 3.5326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.936032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.141389 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.101200 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.062395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192438 Printed all double excitations greater than 0.054475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.7238 % Double Excitation Contribution : 46.2762 % ||T1||/||T2|| : 1.0775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.706002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.247236 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.488687 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.292062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.146593 Printed all double excitations greater than 0.136053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3833 % Double Excitation Contribution : 36.6167 % ||T1||/||T2|| : 1.3157 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 | 76 | | 0.745442 | | 1 2 | 3 1 | 78 | | 0.175871 | | 2 1 | 1 4 | 46 | | -0.162940 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.139443 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.378484 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.319942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.159227 Printed all double excitations greater than 0.121023 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251775 6.851160 2 0.417479 11.360194 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251764 6.850841 2 0.417435 11.358987 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.723621060793377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7227 % Double Excitation Contribution : 7.2773 % ||T1||/||T2|| : 3.5695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.936487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.139270 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.099119 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.062212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192585 Printed all double excitations greater than 0.053953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.7675 % Double Excitation Contribution : 45.2325 % ||T1||/||T2|| : 1.1004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.712618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.241738 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.482963 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.289891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.148010 Printed all double excitations greater than 0.134510 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252680 6.875762 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252675 6.875646 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.888380812956413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9089 % Double Excitation Contribution : 7.0911 % ||T1||/||T2|| : 3.6197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.937080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.136441 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.096400 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.061930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192779 Printed all double excitations greater than 0.053258 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.492958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1837200532 4.9992769535 2 0.3712706147 10.1027873437 3 0.4366390430 11.8815527590 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.957336107592397 @@ 2 2 -112.769785546001330 @@ 2 3 -112.704417117788680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3187 % Double Excitation Contribution (+/-): 0.2965 % / 1.3848 % ||T1||/||T2|| : 7.6471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.958955 | | 2 1 | 2 5 | 62 | | -0.206495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.031318 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.048880 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.026248 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.041101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5033 % Double Excitation Contribution (+/-): 1.2801 % / 7.2166 % ||T1||/||T2|| : 3.2817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.913501 | | 2 1 | 2 4 | 47 | | 0.202628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.072546 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.091613 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.155222 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.147087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.191315 Printed all double excitations greater than 0.058298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3334 % Double Excitation Contribution (+/-): 11.9317 % / 62.7348 % ||T1||/||T2|| : 0.5825 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 | 76 | | -0.101038 | | 2 1 | 1 4 | 46 | | -0.430611 | | 2 1 | 1 5 | 61 | | -0.108330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.307820 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.455510 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.555911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9048 Printed all single excitations greater than 0.100665 Printed all double excitations greater than 0.172820 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184135 5.010567 2 0.371889 10.119606 3 0.438358 11.928315 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184125 5.010294 2 0.371871 10.119127 3 0.438309 11.926997 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.702747069100823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3337 % Double Excitation Contribution (+/-): 0.2938 % / 1.3725 % ||T1||/||T2|| : 7.6821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.959059 | | 2 1 | 2 5 | 62 | | -0.206834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.031002 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.048527 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.026130 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7882 % Double Excitation Contribution (+/-): 1.2171 % / 6.9947 % ||T1||/||T2|| : 3.3433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.915553 | | 2 1 | 2 4 | 47 | | 0.202906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.071090 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.088940 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.152414 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.144473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.191612 Printed all double excitations greater than 0.057313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8786 % Double Excitation Contribution (+/-): 12.0288 % / 63.0926 % ||T1||/||T2|| : 0.5755 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 | 76 | | -0.105016 | | 2 1 | 1 4 | 46 | | -0.423640 | | 2 1 | 1 5 | 61 | | -0.109071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.309072 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.455074 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.558264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9037 Printed all single excitations greater than 0.099757 Printed all double excitations greater than 0.173345 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184586 5.022839 2 0.372554 10.137718 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184583 5.022753 2 0.372558 10.137813 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.768498393862401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3503 % Double Excitation Contribution (+/-): 0.2909 % / 1.3588 % ||T1||/||T2|| : 7.7212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.959176 | | 2 1 | 2 5 | 62 | | -0.207193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.030655 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.048131 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.025981 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0912 % Double Excitation Contribution (+/-): 1.1529 % / 6.7559 % ||T1||/||T2|| : 3.4123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.917709 | | 2 1 | 2 4 | 47 | | 0.203230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.069542 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.086152 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.149343 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.141591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191928 Printed all double excitations greater than 0.056245 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185751 5.054541 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185747 5.054423 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.955309524249969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3926 % Double Excitation Contribution (+/-): 0.2838 % / 1.3236 % ||T1||/||T2|| : 7.8238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.959448 | | 2 1 | 2 5 | 62 | | -0.208103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.029810 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.047147 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.025575 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.039357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025357 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.523313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2511221156 6.8333803711 2 0.4151816502 11.2976674007 3 0.5202953960 14.1579579226 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.889934045150227 @@ 3 2 -112.725874510539654 @@ 3 3 -112.620760764769713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5772 % Double Excitation Contribution : 7.4228 % ||T1||/||T2|| : 3.5316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.936019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.101259 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.141446 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.062403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192434 Printed all double excitations greater than 0.054490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.6926 % Double Excitation Contribution : 46.3074 % ||T1||/||T2|| : 1.0768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.705807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.488847 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.247390 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.292136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.146550 Printed all double excitations greater than 0.136099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.1610 % Double Excitation Contribution : 36.8390 % ||T1||/||T2|| : 1.3094 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 | 82 | | 0.743663 | | 1 3 | 3 1 | 84 | | 0.175677 | | 3 1 | 1 4 | 46 | | -0.164099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.139204 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.321313 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.380021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.158948 Printed all double excitations greater than 0.121390 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251141 6.833902 2 0.415250 11.299531 3 0.520335 14.159048 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.620720690222200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5813 % Double Excitation Contribution : 7.4187 % ||T1||/||T2|| : 3.5326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.936032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.101200 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.141389 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.062395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192438 Printed all double excitations greater than 0.054475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.7238 % Double Excitation Contribution : 46.2762 % ||T1||/||T2|| : 1.0775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.706002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.488687 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.247236 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.292062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.146593 Printed all double excitations greater than 0.136053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3833 % Double Excitation Contribution : 36.6167 % ||T1||/||T2|| : 1.3157 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 | 82 | | 0.745442 | | 1 3 | 3 1 | 84 | | 0.175871 | | 3 1 | 1 4 | 46 | | -0.162940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.139443 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.319942 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.378484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.159227 Printed all double excitations greater than 0.121023 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251775 6.851160 2 0.417479 11.360194 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251764 6.850841 2 0.417435 11.358987 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.723621060793377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7227 % Double Excitation Contribution : 7.2773 % ||T1||/||T2|| : 3.5695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.936487 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.099119 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.139270 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.062212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.192585 Printed all double excitations greater than 0.053953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.7675 % Double Excitation Contribution : 45.2325 % ||T1||/||T2|| : 1.1004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.712618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.482963 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.241738 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.289891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.148010 Printed all double excitations greater than 0.134510 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252680 6.875762 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252675 6.875646 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.888380812956413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9089 % Double Excitation Contribution : 7.0911 % ||T1||/||T2|| : 3.6197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.937080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.096400 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.136441 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.061930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192779 Printed all double excitations greater than 0.053258 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.492958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1837200532 4.9992769535 2 0.3712706147 10.1027873437 3 0.4366390430 11.8815527590 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.957336107592383 @@ 3 2 -112.769785546001316 @@ 3 3 -112.704417117788665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3187 % Double Excitation Contribution (+/-): 0.2965 % / 1.3848 % ||T1||/||T2|| : 7.6471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.958955 | | 3 1 | 2 5 | 62 | | -0.206495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.048880 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.026248 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.041101 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.031318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5033 % Double Excitation Contribution (+/-): 1.2801 % / 7.2166 % ||T1||/||T2|| : 3.2817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.913501 | | 3 1 | 2 4 | 47 | | 0.202628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.072546 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.155222 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.091613 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.147087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.191315 Printed all double excitations greater than 0.058298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3334 % Double Excitation Contribution (+/-): 11.9317 % / 62.7348 % ||T1||/||T2|| : 0.5825 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 | 82 | | -0.101038 | | 3 1 | 1 4 | 46 | | -0.430611 | | 3 1 | 1 5 | 61 | | -0.108330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.455510 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.307820 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.555911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9048 Printed all single excitations greater than 0.100665 Printed all double excitations greater than 0.172820 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184135 5.010567 2 0.371889 10.119606 3 0.438358 11.928315 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184125 5.010294 2 0.371871 10.119127 3 0.438309 11.926997 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.702747069100809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3337 % Double Excitation Contribution (+/-): 0.2938 % / 1.3725 % ||T1||/||T2|| : 7.6821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.959059 | | 3 1 | 2 5 | 62 | | -0.206834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.048527 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.026130 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040758 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.031002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7882 % Double Excitation Contribution (+/-): 1.2171 % / 6.9947 % ||T1||/||T2|| : 3.3433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.915553 | | 3 1 | 2 4 | 47 | | 0.202906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.071090 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.152414 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.088940 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.144473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.191612 Printed all double excitations greater than 0.057313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8786 % Double Excitation Contribution (+/-): 12.0288 % / 63.0926 % ||T1||/||T2|| : 0.5755 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 | 82 | | -0.105016 | | 3 1 | 1 4 | 46 | | -0.423640 | | 3 1 | 1 5 | 61 | | -0.109071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.455074 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.309072 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.558264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9037 Printed all single excitations greater than 0.099757 Printed all double excitations greater than 0.173345 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184586 5.022839 2 0.372554 10.137718 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184583 5.022753 2 0.372558 10.137813 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.768498393862387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3503 % Double Excitation Contribution (+/-): 0.2909 % / 1.3588 % ||T1||/||T2|| : 7.7212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.959176 | | 3 1 | 2 5 | 62 | | -0.207193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.048131 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.025981 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040374 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.030655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0912 % Double Excitation Contribution (+/-): 1.1529 % / 6.7559 % ||T1||/||T2|| : 3.4123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.917709 | | 3 1 | 2 4 | 47 | | 0.203230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.069542 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.149343 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.086152 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.141591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191928 Printed all double excitations greater than 0.056245 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185751 5.054541 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185747 5.054423 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.955309524249969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3926 % Double Excitation Contribution (+/-): 0.2838 % / 1.3236 % ||T1||/||T2|| : 7.8238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.959448 | | 3 1 | 2 5 | 62 | | -0.208103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.047147 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.025575 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.039357 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.029810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025357 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.617338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2518763173 6.8539032426 2 0.2557031400 6.9580363874 3 0.5187818109 14.1167711775 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.889179843478061 @@ 4 2 -112.885353020703207 @@ 4 3 -112.622274349847984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2800 % Double Excitation Contribution : 10.7200 % ||T1||/||T2|| : 2.8859 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 | 46 | | -0.653102 | | 3 2 | 1 1 | 31 | | 0.653102 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.128718 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.128718 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.128718 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.128718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.188976 Printed all double excitations greater than 0.065483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3881 % Double Excitation Contribution : 13.6119 % ||T1||/||T2|| : 2.5192 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 | 46 | | 0.642945 | | 3 2 | 1 1 | 31 | | 0.642945 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.136040 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.136040 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.149551 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.149551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.185890 Printed all double excitations greater than 0.073789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4635 % Double Excitation Contribution : 98.5365 % ||T1||/||T2|| : 0.1219 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 | 46 | | 0.044540 | | 3 2 | 1 1 | 31 | | 0.044540 | | 4 1 | 1 4 | 19 | | -0.025405 | | 4 1 | 1 5 | 25 | | 0.095938 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.914973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.024195 Printed all double excitations greater than 0.198531 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252186 6.862339 2 0.256164 6.970581 3 0.522744 14.224589 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252166 6.861793 2 0.256140 6.969925 3 0.522591 14.220428 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252167 6.861812 2 0.256141 6.969948 3 0.522597 14.220589 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.618459126876473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6041 % Double Excitation Contribution : 10.3959 % ||T1||/||T2|| : 2.9358 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 | 46 | | -0.654310 | | 3 2 | 1 1 | 31 | | 0.654310 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.126045 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.126045 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.126045 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.126045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.189319 Printed all double excitations greater than 0.064485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7254 % Double Excitation Contribution : 13.2746 % ||T1||/||T2|| : 2.5560 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 | 46 | | 0.644219 | | 3 2 | 1 1 | 31 | | 0.644219 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.133744 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.133744 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.147130 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.147130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.186253 Printed all double excitations greater than 0.072869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4797 % Double Excitation Contribution : 98.5203 % ||T1||/||T2|| : 0.1226 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 | 46 | | 0.043863 | | 3 2 | 1 1 | 31 | | 0.043863 | | 4 1 | 1 4 | 19 | | -0.025481 | | 4 1 | 1 5 | 25 | | 0.097368 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.915081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.024329 Printed all double excitations greater than 0.198515 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252962 6.883444 2 0.257236 6.999736 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252958 6.883342 2 0.257231 6.999611 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.883825167480282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2815 % Double Excitation Contribution : 9.7185 % ||T1||/||T2|| : 3.0479 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 | 46 | | -0.656829 | | 3 2 | 1 1 | 31 | | 0.656829 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.120364 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.120364 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.120364 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.120364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.190033 Printed all double excitations greater than 0.062349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4440 % Double Excitation Contribution : 12.5560 % ||T1||/||T2|| : 2.6390 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 | 46 | | 0.646927 | | 3 2 | 1 1 | 31 | | 0.646927 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.128814 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.128814 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.141919 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.141919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.187023 Printed all double excitations greater than 0.070869 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252974 6.883770 Converged root to diff. -0.000016 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.888082261670192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2869 % Double Excitation Contribution : 9.7131 % ||T1||/||T2|| : 3.0488 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 | 46 | | -0.656850 | | 3 2 | 1 1 | 31 | | 0.656850 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.120323 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.120323 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.120323 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.120323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.190039 Printed all double excitations greater than 0.062332 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.574595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2308216814 6.2809774570 2 0.2459261905 6.6919920571 3 0.4729319116 12.8691319508 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.910234479331507 @@ 4 2 -112.895129970242834 @@ 4 3 -112.668124249182071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5417 % Double Excitation Contribution (+/-): 0.2307 % / 2.2276 % ||T1||/||T2|| : 6.2991 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 | 46 | | 0.681151 | | 3 2 | 1 1 | 31 | | 0.681151 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047881 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047881 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061315 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.061315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197526 Printed all double excitations greater than 0.031358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6022 % Double Excitation Contribution (+/-): 0.2505 % / 3.1473 % ||T1||/||T2|| : 5.3321 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 | 46 | | 0.679595 | | 3 2 | 1 1 | 31 | | -0.679595 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.052783 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.052783 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.073411 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.073411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196573 Printed all double excitations greater than 0.036866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7262 % Double Excitation Contribution (+/-): 7.9182 % / 90.3556 % ||T1||/||T2|| : 0.1325 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 | 46 | | 0.090176 | | 3 2 | 1 1 | 31 | | -0.090176 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.201905 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.256221 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.862534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.026277 Printed all double excitations greater than 0.198266 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230861 6.282059 2 0.246250 6.700790 3 0.477174 12.984553 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.477174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230881 6.282591 2 0.246233 6.700332 3 0.477004 12.979943 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.477004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230880 6.282569 2 0.246232 6.700315 3 0.477011 12.980128 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.664045236827349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6236 % Double Excitation Contribution (+/-): 0.2297 % / 2.1467 % ||T1||/||T2|| : 6.4094 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 | 46 | | 0.681455 | | 3 2 | 1 1 | 31 | | 0.681455 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.046440 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.046440 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.059757 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.059757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6998 % Double Excitation Contribution (+/-): 0.2487 % / 3.0515 % ||T1||/||T2|| : 5.4131 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 | 46 | | 0.679958 | | 3 2 | 1 1 | 31 | | -0.679958 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.051452 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.051452 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.071926 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.071926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196672 Printed all double excitations greater than 0.036333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6803 % Double Excitation Contribution (+/-): 7.9014 % / 90.4182 % ||T1||/||T2|| : 0.1307 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 | 46 | | 0.089004 | | 3 2 | 1 1 | 31 | | -0.089004 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.203159 | | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.255916 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.863171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.025925 Printed all double excitations greater than 0.198313 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231033 6.286727 2 0.246922 6.719102 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231035 6.286789 2 0.246924 6.719154 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.894131781322670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7618 % Double Excitation Contribution (+/-): 0.2276 % / 2.0105 % ||T1||/||T2|| : 6.6090 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 | 46 | | 0.681964 | | 3 2 | 1 1 | 31 | | 0.681964 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043966 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.043966 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.057055 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.057055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197749 Printed all double excitations greater than 0.029921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8754 % Double Excitation Contribution (+/-): 0.2450 % / 2.8796 % ||T1||/||T2|| : 5.5681 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 | 46 | | 0.680607 | | 3 2 | 1 1 | 31 | | -0.680607 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.049054 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.049054 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.069199 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.069199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196851 Printed all double excitations greater than 0.035353 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.231035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231042 6.286981 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.910013861291517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7691 % Double Excitation Contribution (+/-): 0.2275 % / 2.0034 % ||T1||/||T2|| : 6.6200 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 | 46 | | 0.681990 | | 3 2 | 1 1 | 31 | | 0.681990 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043831 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.043831 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.056917 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.056917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.029872 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6998364385 Total MP2 energy: -113.1178032354 Total CC2 energy: -113.1387357960 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2808572 | 7.64251 | 61641.030 | 95.00 | | ^1A1 | 2 | 0.3693762 | 10.05124 | 81068.699 | 91.48 | | ^1A1 | 3 | 0.5222716 | 14.21173 | 114625.364 | 94.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2161738 | 5.88239 | 47444.662 | 98.67 | | ^3A1 | 2 | 0.2447779 | 6.66074 | 53722.532 | 98.45 | | ^3A1 | 3 | 0.4662273 | 12.68669 | 102325.054 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2587369 | 7.04059 | 56786.179 | 94.93 | | ^1B1 | 2 | 0.4619566 | 12.57048 | 101387.744 | 90.23 | | ^1B1 | 3 | 0.5340631 | 14.53260 | 117213.311 | 94.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1946194 | 5.29586 | 42714.014 | 98.98 | | ^3B1 | 2 | 0.3850780 | 10.47850 | 84514.848 | 97.52 | | ^3B1 | 3 | 0.5092398 | 13.85712 | 111765.214 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2587369 | 7.04059 | 56786.179 | 94.93 | | ^1B2 | 2 | 0.4619566 | 12.57048 | 101387.744 | 90.23 | | ^1B2 | 3 | 0.5340631 | 14.53260 | 117213.311 | 94.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1946194 | 5.29586 | 42714.014 | 98.98 | | ^3B2 | 2 | 0.3850780 | 10.47850 | 84514.848 | 97.52 | | ^3B2 | 3 | 0.5092398 | 13.85712 | 111765.214 | 98.32 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2693733 | 7.33002 | 59120.602 | 94.19 | | ^1A2 | 2 | 0.2808570 | 7.64251 | 61640.993 | 93.16 | | ^1A2 | 3 | 0.6549629 | 17.82245 | 143747.736 | 91.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2447766 | 6.66071 | 53722.262 | 98.45 | | ^3A2 | 2 | 0.2676771 | 7.28386 | 58748.331 | 98.09 | | ^3A2 | 3 | 0.6546336 | 17.81349 | 143675.469 | 97.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8578785935 2 ^1A1 -112.7693596230 3 ^1A1 -112.6164642053 1 ^3A1 -112.9225620099 2 ^3A1 -112.8939579251 3 ^3A1 -112.6725085397 1 ^1B1 -112.8799989247 2 ^1B1 -112.6767792418 3 ^1B1 -112.6046726497 1 ^3B1 -112.9441164276 2 ^3B1 -112.7536578122 3 ^3B1 -112.6294960082 1 ^1B2 -112.8799989247 2 ^1B2 -112.6767792418 3 ^1B2 -112.6046726497 1 ^3B2 -112.9441164276 2 ^3B2 -112.7536578122 3 ^3B2 -112.6294960082 1 ^1A2 -112.8693625085 2 ^1A2 -112.8578787638 3 ^1A2 -112.4837729124 1 ^3A2 -112.8939591596 2 ^3A2 -112.8710587008 3 ^3A2 -112.4841021858 Total SCF energy: -112.6998364385 Total RSTAR energy: -113.1387357960 Total CCSD energy: -113.1107143061 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2524854 | 6.87048 | 55414.134 | 93.10 | | ^1A1 | 2 | 0.3934569 | 10.70651 | 86353.798 | 92.31 | | ^1A1 | 3 | 0.5323869 | 14.48699 | 116845.428 | 92.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1927504 | 5.24501 | 42303.825 | 98.73 | | ^3A1 | 2 | 0.2230366 | 6.06913 | 48950.866 | 98.40 | | ^3A1 | 3 | 0.4680123 | 12.73526 | 102716.829 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2541179 | 6.91490 | 55772.441 | 94.64 | | ^1B1 | 2 | 0.4471352 | 12.16717 | 98134.824 | 76.38 | | ^1B1 | 3 | 0.5233134 | 14.24008 | 114854.024 | 92.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1866247 | 5.07832 | 40959.377 | 98.84 | | ^3B1 | 2 | 0.3817059 | 10.38675 | 83774.756 | 97.06 | | ^3B1 | 3 | 0.4929584 | 13.41408 | 108191.862 | 97.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2541179 | 6.91490 | 55772.441 | 94.64 | | ^1B2 | 2 | 0.4471352 | 12.16717 | 98134.824 | 76.38 | | ^1B2 | 3 | 0.5233134 | 14.24008 | 114854.024 | 92.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1866247 | 5.07832 | 40959.377 | 98.84 | | ^3B2 | 2 | 0.3817059 | 10.38675 | 83774.756 | 97.06 | | ^3B2 | 3 | 0.4929584 | 13.41408 | 108191.862 | 97.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2481139 | 6.75152 | 54454.716 | 93.08 | | ^1A2 | 2 | 0.2524850 | 6.87047 | 55414.048 | 90.42 | | ^1A2 | 3 | 0.6173376 | 16.79861 | 135489.936 | 2.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2230377 | 6.06917 | 48951.121 | 98.40 | | ^3A2 | 2 | 0.2415023 | 6.57161 | 53003.631 | 97.69 | | ^3A2 | 3 | 0.5745949 | 15.63552 | 126108.998 | 1.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8582289311 2 ^1A1 -112.7172574486 3 ^1A1 -112.5783273604 1 ^3A1 -112.9179638930 2 ^3A1 -112.8876777464 3 ^3A1 -112.6427019909 1 ^1B1 -112.8565963661 2 ^1B1 -112.6635791420 3 ^1B1 -112.5874008612 1 ^3B1 -112.9240896514 2 ^3B1 -112.7290084265 3 ^3B1 -112.6177559048 1 ^1B2 -112.8565963661 2 ^1B2 -112.6635791420 3 ^1B2 -112.5874008612 1 ^3B2 -112.9240896514 2 ^3B2 -112.7290084265 3 ^3B2 -112.6177559048 1 ^1A2 -112.8626003630 2 ^1A2 -112.8582293219 3 ^1A2 -112.4933767292 1 ^3A2 -112.8876765847 2 ^3A2 -112.8692119919 3 ^3A2 -112.5361194273 Total SCF energy: -112.6998364385 Total RSTAR energy: -113.1107143061 Total CC3 energy: -113.1410561607 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2572332 | 6.99967 | 56456.165 | 91.09 | | ^1A1 | 2 | 0.3878400 | 10.55366 | 85121.030 | 86.90 | | ^1A1 | 3 | 0.5173344 | 14.07739 | 113541.783 | 88.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2028606 | 5.52012 | 44522.754 | 98.28 | | ^3A1 | 2 | 0.2310477 | 6.28713 | 50709.116 | 97.77 | | ^3A1 | 3 | 0.4560558 | 12.40991 | 100092.681 | 97.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2526753 | 6.87565 | 55455.828 | 92.91 | | ^1B1 | 2 | 0.4174351 | 11.35899 | 91616.414 | 54.77 | | ^1B1 | 3 | 0.5203355 | 14.15905 | 114200.435 | 63.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1857466 | 5.05442 | 40766.674 | 98.39 | | ^3B1 | 2 | 0.3725578 | 10.13781 | 81766.978 | 92.09 | | ^3B1 | 3 | 0.4383091 | 11.92700 | 96197.725 | 24.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2526753 | 6.87565 | 55455.828 | 92.91 | | ^1B2 | 2 | 0.4174351 | 11.35899 | 91616.414 | 54.77 | | ^1B2 | 3 | 0.5203355 | 14.15905 | 114200.435 | 63.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1857466 | 5.05442 | 40766.674 | 98.39 | | ^3B2 | 2 | 0.3725578 | 10.13781 | 81766.978 | 92.09 | | ^3B2 | 3 | 0.4383091 | 11.92700 | 96197.725 | 24.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2529739 | 6.88377 | 55521.353 | 90.29 | | ^1A2 | 2 | 0.2572310 | 6.99961 | 56455.677 | 87.44 | | ^1A2 | 3 | 0.5225970 | 14.22059 | 114696.790 | 1.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2310423 | 6.28698 | 50707.923 | 97.77 | | ^3A2 | 2 | 0.2469244 | 6.71915 | 54193.637 | 96.88 | | ^3A2 | 3 | 0.4770109 | 12.98013 | 104691.796 | 1.68 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8838229415 2 ^1A1 -112.7532162059 3 ^1A1 -112.6237217277 1 ^3A1 -112.9381955666 2 ^3A1 -112.9100084235 3 ^3A1 -112.6850003466 1 ^1B1 -112.8883808130 2 ^1B1 -112.7236210608 3 ^1B1 -112.6207206902 1 ^3B1 -112.9553095242 2 ^3B1 -112.7684983939 3 ^3B1 -112.7027470691 1 ^1B2 -112.8883808130 2 ^1B2 -112.7236210608 3 ^1B2 -112.6207206902 1 ^3B2 -112.9553095242 2 ^3B2 -112.7684983939 3 ^3B2 -112.7027470691 1 ^1A2 -112.8880822617 2 ^1A2 -112.8838251675 3 ^1A2 -112.6184591269 1 ^3A2 -112.9100138613 2 ^3A2 -112.8941317813 3 ^3A2 -112.6640452368 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 34008.689 3417.387 Date and time (Linux) : Wed Oct 9 15:39:36 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 26 minutes 50 seconds Total wall time used in DALTON: 56 minutes 58 seconds Date and time (Linux) : Wed Oct 9 15:39:36 2019 Host name : nazare066.cluster