************************************************************************ *************** 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 17:24:13 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/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=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 3.100 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/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 ---------------------------- 3 : 0.00000000 0.00000000 -0.38937234 Isotope 1 1 : 0.00000000 0.00000000 2.71062766 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 --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % 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 ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3893723446 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7106276554 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.371477 0.000000 1.000000 0.000000 IC 2.371477 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 213107.26 MHz ( 7.108493 cm-1) @ Nuclear repulsion energy : 0.967741935484 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 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 1.54251062 3.92067068 13.07794967 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.32 seconds Total CPU time used in HERMIT: 0.34 seconds Total wall time used in HERMIT: 0.08 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: 4 1 1 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 -2.482649 -0.579802 -0.170265 -0.071283 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:24:13 2019 Host name : nazare020.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 4 @ 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 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 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 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.93651771960 7.23D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.964202 @ MULPOP Li 0.65; H -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98295002610 1.56D-01 -4.64D-02 2 0 0 0 Virial theorem: -V/T = 1.995767 @ MULPOP Li 0.46; H -0.46; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98653677671 2.35D-02 -3.59D-03 2 0 0 0 Virial theorem: -V/T = 2.001527 @ MULPOP Li 0.37; H -0.37; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98666212417 3.37D-03 -1.25D-04 2 0 0 0 Virial theorem: -V/T = 2.001980 @ MULPOP Li 0.34; H -0.34; ----------------------------------------------------------------------------- @ 5 -7.98666673651 6.99D-04 -4.61D-06 2 0 0 0 Virial theorem: -V/T = 2.001917 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 6 -7.98666701974 1.93D-04 -2.83D-07 2 0 0 0 Virial theorem: -V/T = 2.001904 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 7 -7.98666704267 3.13D-05 -2.29D-08 2 0 0 0 Virial theorem: -V/T = 2.001900 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 8 -7.98666704322 1.81D-06 -5.54D-10 2 0 0 0 Virial theorem: -V/T = 2.001899 @ MULPOP Li 0.33; H -0.33; ----------------------------------------------------------------------------- @ 9 -7.98666704322 2.91D-07 -1.06D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.986667043223 2.91D-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 : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.44951666 -0.29889458 -0.00184195 0.07296328 0.10282858 0.18826570 0.22787327 0.30268055 0.38396764 0.41308041 0.56961274 0.71991910 0.77655167 0.82332451 0.91766363 1.06164497 1.35370850 1.60793031 2.57307924 3.68390814 3.85328072 4.62375254 2 B1 0.03397358 0.12090821 0.23312068 0.36845226 0.71932283 0.75242968 0.75396157 0.94189109 1.31742463 3.75699069 4.36087396 3 B2 0.03397358 0.12090821 0.23312068 0.36845226 0.71932283 0.75242968 0.75396157 0.94189109 1.31742463 3.75699069 4.36087396 4 A2 0.22787327 0.71991910 0.77655167 3.68390814 E(LUMO) : -0.00184195 au (symmetry 1) - E(HOMO) : -0.29889458 au (symmetry 1) ------------------------------------------ gap : 0.29705263 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.189 0.023 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.986667043223 @ Nuclear repulsion: 0.967741935484 @ Electronic energy: -8.954408978707 @ Final gradient norm: 0.000000290606 Date and time (Linux) : Wed Oct 9 17:24:13 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9970 -0.0065 0.0248 0.0025 -0.0705 -0.0473 -0.0000 2 Li :s -0.0110 0.6407 -0.2391 -0.1760 -1.0117 -0.6192 0.0000 3 Li :s -0.0027 -0.0865 0.3891 0.1664 -1.2304 -0.6091 0.0000 4 Li :s 0.0066 -0.2214 -0.9852 -0.3712 3.0756 0.9357 -0.0000 5 Li :pz -0.0887 0.6009 0.3700 0.0979 0.3795 0.2254 -0.0000 6 Li :pz 0.0428 -0.2286 -0.0699 1.1250 0.3979 -1.3267 0.0000 7 Li :pz 0.0347 -0.2123 0.3482 -1.4532 -0.3259 0.4289 0.0000 8 Li :dxx 0.0018 -0.0110 -0.0216 0.0099 0.0733 0.0755 0.1185 9 Li :dyy 0.0018 -0.0110 -0.0216 0.0099 0.0733 0.0755 -0.1185 10 Li :dzz -0.0048 0.0111 -0.0172 -0.0382 0.0996 -0.0447 -0.0000 11 Li :dxx 0.0002 -0.0129 0.0657 -0.0360 -0.2599 -0.3350 -0.5801 12 Li :dyy 0.0002 -0.0129 0.0657 -0.0360 -0.2599 -0.3350 0.5801 13 Li :dzz 0.0001 -0.0032 0.0204 0.1084 -0.3546 0.3460 0.0000 14 Li :fxxz 0.0028 -0.0049 0.0027 -0.0366 -0.0059 0.0533 0.0237 15 Li :fyyz 0.0028 -0.0049 0.0027 -0.0366 -0.0059 0.0533 -0.0237 16 Li :fzzz 0.0004 0.0002 0.0014 -0.0371 -0.0006 0.0444 -0.0000 17 H :s -0.0038 0.7056 0.1178 0.2006 -0.0877 0.3207 -0.0000 18 H :s 0.0200 -0.0692 -0.0057 -0.0143 0.0752 -0.2549 0.0000 19 H :s 0.0058 0.0515 0.0396 -0.0917 -0.1860 0.4130 -0.0000 21 H :pz -0.0076 -0.0102 -0.0011 -0.0303 0.0416 -0.0342 -0.0000 24 H :dzz -0.0003 0.0013 0.0001 0.0017 -0.0055 0.0157 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0100 0.1376 0.0948 0.0702 -0.0000 2 Li :s 0.2345 -0.0713 -0.4422 -0.1420 -0.0000 3 Li :s 1.9464 1.9826 -1.2136 1.0997 0.0000 4 Li :s 0.0988 -1.4634 -1.3156 -0.0483 0.0000 5 Li :pz -1.5037 2.4426 -2.4127 -0.4729 -0.0000 6 Li :pz 4.8687 -0.2503 0.6510 1.6609 -0.0000 7 Li :pz -0.2900 -0.8281 0.6659 0.0563 0.0000 8 Li :dxx 0.0772 -0.1390 -0.1758 -0.3218 -0.6201 9 Li :dyy 0.0772 -0.1390 -0.1758 -0.3218 0.6201 10 Li :dzz -0.1152 -0.3782 -0.1954 0.4100 0.0000 11 Li :dxx -0.3797 0.3075 0.6470 0.2490 0.4006 12 Li :dyy -0.3797 0.3075 0.6470 0.2490 -0.4006 13 Li :dzz 1.2433 1.4787 -0.1817 0.1487 -0.0000 14 Li :fxxz -0.0984 0.1281 -0.1154 -0.0419 0.2656 15 Li :fyyz -0.0984 0.1281 -0.1154 -0.0419 -0.2656 16 Li :fzzz -0.0809 0.1132 -0.1494 -0.0120 0.0000 17 H :s -0.4063 -0.3325 0.2137 -0.0099 -0.0000 18 H :s 0.5376 0.5056 -0.5853 1.3549 -0.0000 19 H :s -4.1157 -3.3610 3.3855 -2.9141 0.0000 20 H :pz -0.0007 -0.0035 0.0294 -0.0256 0.0000 21 H :pz 0.0025 -0.0526 -0.1138 0.2319 -0.0000 22 H :dxx -0.0170 -0.0211 0.0316 -0.0561 -0.0023 23 H :dyy -0.0170 -0.0211 0.0316 -0.0561 0.0023 24 H :dzz -0.0180 -0.0107 0.0251 -0.0657 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3611 0.3455 0.3494 -3.6548 -0.2547 -0.0000 -0.1412 2 Li :px -0.4334 1.5686 -0.0014 4.0946 0.2620 0.0000 0.1507 3 Li :px 0.9697 -1.2932 -0.2038 0.6322 0.0608 -0.0000 0.0335 4 Li :dxz 0.0184 0.0060 -0.2256 0.1140 -1.1097 0.0000 -0.8469 5 Li :dxz -0.0998 -0.1816 1.1340 -0.0183 0.7716 -0.0000 0.5294 6 Li :fxxx 0.0151 -0.0548 0.0048 -0.1943 -0.1136 -0.2041 0.1149 7 Li :fxyy 0.0151 -0.0548 0.0048 -0.1943 -0.1136 0.6124 0.1149 8 Li :fxzz 0.0158 -0.0524 -0.0274 -0.2054 0.4137 -0.0000 -0.4846 9 H :px 0.0001 0.0013 0.0104 -0.0008 0.0115 0.0000 -0.0028 10 H :px 0.0077 0.0135 -0.0053 -0.0015 -0.1252 -0.0000 -0.0760 11 H :dxz 0.0006 -0.0007 -0.0069 0.0003 0.0093 0.0000 -0.0323 Orbital 8 9 10 1 Li :px -5.8800 -0.4682 -0.5312 2 Li :px 1.5945 0.3192 0.3657 3 Li :px 2.6797 0.1638 0.1776 4 Li :dxz 0.0086 -0.7458 -0.3069 5 Li :dxz 0.0119 -0.0627 0.1639 6 Li :fxxx 0.4321 0.0594 0.0185 7 Li :fxyy 0.4321 0.0594 0.0185 8 Li :fxzz 0.4395 -0.5878 -0.0997 9 H :px 0.0028 -0.1283 0.3702 10 H :px -0.0227 1.6205 -0.0117 11 H :dxz 0.0081 -0.0027 -0.9804 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3611 0.3455 0.3494 -3.6548 -0.2547 0.0000 -0.1412 2 Li :py -0.4334 1.5686 -0.0014 4.0946 0.2620 -0.0000 0.1507 3 Li :py 0.9697 -1.2932 -0.2038 0.6322 0.0608 -0.0000 0.0335 4 Li :dyz 0.0184 0.0060 -0.2256 0.1140 -1.1097 0.0000 -0.8469 5 Li :dyz -0.0998 -0.1816 1.1340 -0.0183 0.7716 0.0000 0.5294 6 Li :fxxy 0.0151 -0.0548 0.0048 -0.1943 -0.1136 0.6124 0.1149 7 Li :fyyy 0.0151 -0.0548 0.0048 -0.1943 -0.1136 -0.2041 0.1149 8 Li :fyzz 0.0158 -0.0524 -0.0274 -0.2054 0.4137 0.0000 -0.4846 9 H :py 0.0001 0.0013 0.0104 -0.0008 0.0115 0.0000 -0.0028 10 H :py 0.0077 0.0135 -0.0053 -0.0015 -0.1252 -0.0000 -0.0760 11 H :dyz 0.0006 -0.0007 -0.0069 0.0003 0.0093 0.0000 -0.0323 Orbital 8 9 10 1 Li :py -5.8800 -0.4682 -0.5312 2 Li :py 1.5945 0.3192 0.3657 3 Li :py 2.6797 0.1638 0.1776 4 Li :dyz 0.0086 -0.7458 -0.3069 5 Li :dyz 0.0119 -0.0627 0.1639 6 Li :fxxy 0.4321 0.0594 0.0185 7 Li :fyyy 0.4321 0.0594 0.0185 8 Li :fyzz 0.4395 -0.5878 -0.0997 9 H :py 0.0028 -0.1283 0.3702 10 H :py -0.0227 1.6205 -0.0117 11 H :dyz 0.0081 -0.0027 -0.9804 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2370 -1.2403 -0.7647 -0.0741 2 Li :dxy 1.1602 0.8012 0.4375 0.0062 3 Li :fxyz -0.0474 0.5312 -0.8470 -0.1476 4 H :dxy 0.0008 -0.0047 0.0045 1.0140 Total CPU time used in SIRIUS : 0.25 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:24:13 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -8.0289076553908121 Iter. 1: Coupled cluster CC2 energy : -8.0289038887892605 Iter. 2: Coupled cluster CC2 energy : -8.0290561872518680 Iter. 3: Coupled cluster CC2 energy : -8.0290622720159615 Iter. 4: Coupled cluster CC2 energy : -8.0290583377672391 Iter. 5: Coupled cluster CC2 energy : -8.0290596633461906 Iter. 6: Coupled cluster CC2 energy : -8.0290597557901755 Iter. 7: Coupled cluster CC2 energy : -8.0290597094710083 Iter. 8: Coupled cluster CC2 energy : -8.0290597115393432 CC2 energy converged to within 0.10D-07 is -8.029059711539 Final 2-norm of the CC vector function: 4.07668137D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9866670432 Total MP2 energy: -8.0289076554 Total CC2 energy: -8.0290597115 +--------------------------------------------+ ! 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: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1388224291 3.7775504549 2 0.2380404115 6.4774090936 3 0.2546661036 6.9298171891 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.890237282448934 @@ 1 2 -7.791019300084711 @@ 1 3 -7.774393607985520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7350 % Double Excitation Contribution : 4.2650 % ||T1||/||T2|| : 4.7378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.913304 | | 1 1 | 2 2 | 24 | | 0.207962 | | 1 1 | 3 2 | 25 | | 0.259594 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.093999 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.112872 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.078418 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.045540 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.072880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4268 % Double Excitation Contribution : 3.5732 % ||T1||/||T2|| : 5.1949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.852895 | | 1 1 | 3 2 | 25 | | -0.474384 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.056407 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.089964 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.077286 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.051900 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.047649 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.059676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196394 Printed all double excitations greater than 0.037806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6965 % Double Excitation Contribution : 4.3035 % ||T1||/||T2|| : 4.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.339061 | | 1 1 | 2 2 | 24 | | 0.416410 | | 1 1 | 3 2 | 25 | | 0.801418 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.042014 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.100400 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.048041 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.080156 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.044429 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.069227 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.046924 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.069304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195649 Printed all double excitations greater than 0.041490 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1194914665 3.2515282047 2 0.2124625500 5.7814000794 3 0.2512560123 6.8370238858 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.909568245039334 @@ 1 2 -7.816597161496698 @@ 1 3 -7.777803699238850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4721 % Double Excitation Contribution (+/-): 0.0046 % / 0.5233 % ||T1||/||T2|| : 13.7272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.866311 | | 1 1 | 2 2 | 24 | | 0.360698 | | 1 1 | 4 2 | 26 | | 0.239304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.029473 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031541 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.019383 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.036158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3112 % Double Excitation Contribution (+/-): 0.0017 % / 0.6870 % ||T1||/||T2|| : 12.0079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.282985 | | 1 1 | 2 2 | 24 | | 0.764488 | | 1 1 | 3 2 | 25 | | -0.490216 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.048063 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.021300 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.020556 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.017681 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.017670 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.029319 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.018416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9935 % Double Excitation Contribution (+/-): 0.0028 % / 1.0037 % ||T1||/||T2|| : 9.9174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.389281 | | 1 1 | 2 2 | 24 | | 0.283348 | | 1 1 | 3 2 | 25 | | 0.769076 | | 1 1 | 4 2 | 26 | | 0.359482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045609 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.027910 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.030790 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.042208 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.033149 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.031429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020065 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1750654558 4.7637733789 2 0.2599870948 7.0746087271 3 0.3392154834 9.2305228494 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.853994255766604 @@ 2 2 -7.769072616707259 @@ 2 3 -7.689844228117337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1468 % Double Excitation Contribution : 4.8532 % ||T1||/||T2|| : 4.4277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.839685 | | 2 1 | 2 2 | 13 | | 0.470221 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.090867 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.095013 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.079539 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.045859 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.072042 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.053732 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.045933 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.054687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195086 Printed all double excitations greater than 0.044060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4436 % Double Excitation Contribution : 4.5564 % ||T1||/||T2|| : 4.5768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.490643 | | 2 1 | 2 2 | 13 | | 0.821188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050863 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.066733 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.081235 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.085621 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078079 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195390 Printed all double excitations greater than 0.042692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0549 % Double Excitation Contribution : 3.9451 % ||T1||/||T2|| : 4.9343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.966513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.068497 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085774 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.071915 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.063752 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.077049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196015 Printed all double excitations greater than 0.039725 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1596623544 4.3446336684 2 0.2537764441 6.9056083231 3 0.3149074090 8.5690664975 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.869397357178511 @@ 2 2 -7.775283267465726 @@ 2 3 -7.714152302515119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3766 % Double Excitation Contribution (+/-): 0.0036 % / 0.6198 % ||T1||/||T2|| : 12.6256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.779881 | | 2 1 | 2 2 | 13 | | 0.537288 | | 2 1 | 3 2 | 14 | | 0.276683 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.029166 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.034981 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.026589 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.019311 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.030420 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016331 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9837 % Double Excitation Contribution (+/-): 0.0029 % / 1.0135 % ||T1||/||T2|| : 9.8688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.606069 | | 2 1 | 2 2 | 13 | | 0.731332 | | 2 1 | 3 2 | 14 | | 0.221184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033392 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039951 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.027874 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.020623 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028228 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031394 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035571 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.025411 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.027522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2354 % Double Excitation Contribution (+/-): 0.0029 % / 0.7617 % ||T1||/||T2|| : 11.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.339810 | | 2 1 | 3 2 | 14 | | 0.919712 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021957 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019895 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017930 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.036430 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.037349 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029238 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.031827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017489 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1750654558 4.7637733789 2 0.2599870948 7.0746087271 3 0.3392154834 9.2305228494 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.853994255766604 @@ 3 2 -7.769072616707255 @@ 3 3 -7.689844228117338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1468 % Double Excitation Contribution : 4.8532 % ||T1||/||T2|| : 4.4277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.839685 | | 3 1 | 2 2 | 13 | | 0.470221 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.090867 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.095013 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.079539 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.045859 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.072042 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.053732 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.045933 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.054687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195086 Printed all double excitations greater than 0.044060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4436 % Double Excitation Contribution : 4.5564 % ||T1||/||T2|| : 4.5768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.490643 | | 3 1 | 2 2 | 13 | | 0.821188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050863 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.066733 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.081235 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.085621 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078079 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.074886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195390 Printed all double excitations greater than 0.042692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0549 % Double Excitation Contribution : 3.9451 % ||T1||/||T2|| : 4.9343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.966513 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.068497 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085774 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.071915 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.063752 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.077049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196015 Printed all double excitations greater than 0.039725 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1596623544 4.3446336684 2 0.2537764441 6.9056083231 3 0.3149074090 8.5690664975 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.869397357178512 @@ 3 2 -7.775283267465722 @@ 3 3 -7.714152302515121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3766 % Double Excitation Contribution (+/-): 0.0036 % / 0.6198 % ||T1||/||T2|| : 12.6256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.779881 | | 3 1 | 2 2 | 13 | | 0.537288 | | 3 1 | 3 2 | 14 | | 0.276683 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.029166 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.034981 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.026589 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.019311 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.030420 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016331 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9837 % Double Excitation Contribution (+/-): 0.0029 % / 1.0135 % ||T1||/||T2|| : 9.8688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.606069 | | 3 1 | 2 2 | 13 | | 0.731332 | | 3 1 | 3 2 | 14 | | 0.221184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033392 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039951 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.027874 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.020623 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028228 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.031394 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.035571 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.025411 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.027522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2354 % Double Excitation Contribution (+/-): 0.0029 % / 0.7617 % ||T1||/||T2|| : 11.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.339810 | | 3 1 | 3 2 | 14 | | 0.919712 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021957 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019895 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.017930 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.036430 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.037349 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029238 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.031827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017489 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.263 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3340706386 9.0905245006 2 0.6660180549 18.1232731830 3 0.7516913526 20.4545622025 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.694989072924239 @@ 4 2 -7.363041656627949 @@ 4 3 -7.277368358954312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2833 % Double Excitation Contribution : 4.7167 % ||T1||/||T2|| : 4.4946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.973244 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.094254 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.099445 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.092399 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.049599 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.079624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0795 % Double Excitation Contribution : 99.9205 % ||T1||/||T2|| : 0.0282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.027946 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005639 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3684 % Double Excitation Contribution : 94.6316 % ||T1||/||T2|| : 0.2382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.051994 | | 4 1 | 2 2 | 6 | | 0.170890 | | 4 1 | 3 2 | 7 | | 0.147568 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.685876 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.685865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.046340 Printed all double excitations greater than 0.194558 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3349187559 9.1136029450 2 0.6657363317 18.1156071034 3 0.7523966323 20.4737538386 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.694140955673771 @@ 4 2 -7.363323379877504 @@ 4 3 -7.276663079282444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1704 % Double Excitation Contribution (+/-): 0.0026 % / 0.8270 % ||T1||/||T2|| : 10.9334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.992201 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.040094 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.045134 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.037510 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.025074 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.040122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2923 % Double Excitation Contribution (+/-): 0.0001 % / 96.7075 % ||T1||/||T2|| : 0.1845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.146301 | | 4 1 | 3 2 | 7 | | 0.107167 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.695288 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.695266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.036290 Printed all double excitations greater than 0.196680 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0290597115393432 Iter. 1: Coupled cluster CCSD energy : -8.0364613826458768 Iter. 2: Coupled cluster CCSD energy : -8.0395870669026817 Iter. 3: Coupled cluster CCSD energy : -8.0396426277040423 Iter. 4: Coupled cluster CCSD energy : -8.0396552583122496 Iter. 5: Coupled cluster CCSD energy : -8.0396725708195085 Iter. 6: Coupled cluster CCSD energy : -8.0396782434306768 Iter. 7: Coupled cluster CCSD energy : -8.0396785369772026 Iter. 8: Coupled cluster CCSD energy : -8.0396787357840989 Iter. 9: Coupled cluster CCSD energy : -8.0396786353366547 Iter. 10: Coupled cluster CCSD energy : -8.0396785886262094 Iter. 11: Coupled cluster CCSD energy : -8.0396785788750336 CCSD energy converged to within 0.10D-07 is -8.039678578875 Final 2-norm of the CC vector function: 7.83205305D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9866670432 Total RSTAR energy: -8.0290597115 Total CCSD energy: -8.0396785789 +--------------------------------------------+ ! 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: 1576 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 0.1300876459 3.5398649133 2 0.2302602333 6.2656996763 3 0.2487736986 6.7694766947 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.909590932984535 @@ 1 2 -7.809418345587724 @@ 1 3 -7.790904880247264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4823 % Double Excitation Contribution : 9.5177 % ||T1||/||T2|| : 3.0833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.882686 | | 1 1 | 2 2 | 24 | | 0.214725 | | 1 1 | 3 2 | 25 | | 0.256195 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.109780 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.152744 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.130379 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.081949 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.133566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.190244 Printed all double excitations greater than 0.061702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7033 % Double Excitation Contribution : 8.2967 % ||T1||/||T2|| : 3.3246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.820270 | | 1 1 | 3 2 | 25 | | -0.479642 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.083267 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118394 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.092455 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090811 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.085542 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.113063 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.069968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.191524 Printed all double excitations greater than 0.057608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6039 % Double Excitation Contribution : 8.3961 % ||T1||/||T2|| : 3.3031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.349041 | | 1 1 | 2 2 | 24 | | 0.418708 | | 1 1 | 3 2 | 25 | | 0.769058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.107184 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.059812 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.102795 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.070547 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.066504 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.101069 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.071432 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.118894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191420 Printed all double excitations greater than 0.057952 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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 0.1163062244 3.1648533573 2 0.2094403423 5.6991616244 3 0.2458640393 6.6903008372 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.923372354505148 @@ 1 2 -7.830238236536228 @@ 1 3 -7.793814539559221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6700 % Double Excitation Contribution (+/-): 0.0067 % / 1.3233 % ||T1||/||T2|| : 8.6133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.872923 | | 1 1 | 2 2 | 24 | | 0.340170 | | 1 1 | 3 2 | 25 | | 0.201151 | | 1 1 | 4 2 | 26 | | 0.220808 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041037 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.046227 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033419 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.061799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4071 % Double Excitation Contribution (+/-): 0.0020 % / 1.5909 % ||T1||/||T2|| : 7.8600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.226247 | | 1 1 | 2 2 | 24 | | 0.776349 | | 1 1 | 3 2 | 25 | | -0.495892 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.061994 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.031560 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.032456 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.026315 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048782 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.027538 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.034328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.025242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8259 % Double Excitation Contribution (+/-): 0.0036 % / 2.1704 % ||T1||/||T2|| : 6.7080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.391177 | | 1 1 | 2 2 | 24 | | 0.316982 | | 1 1 | 3 2 | 25 | | 0.766669 | | 1 1 | 4 2 | 26 | | 0.324610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.050821 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040176 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.042332 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.034555 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.056906 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.051515 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.034634 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.056971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197814 Printed all double excitations greater than 0.029489 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1665724968 4.5326682100 2 0.2533119168 6.8929678926 3 0.3303041006 8.9880317870 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.873106082045469 @@ 2 2 -7.786366662089360 @@ 2 3 -7.709374478293783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1126 % Double Excitation Contribution : 9.8874 % ||T1||/||T2|| : 3.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.805624 | | 2 1 | 2 2 | 13 | | 0.472964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.105350 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120364 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111310 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.076799 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.124801 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068555 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071301 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077731 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189855 Printed all double excitations greater than 0.062889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9454 % Double Excitation Contribution : 9.0546 % ||T1||/||T2|| : 3.1692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.502789 | | 2 1 | 2 2 | 13 | | 0.785334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076773 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073004 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.100675 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111177 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112208 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.070848 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.122861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190731 Printed all double excitations greater than 0.060182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8527 % Double Excitation Contribution : 9.1473 % ||T1||/||T2|| : 3.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.936254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.105255 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.135295 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.120071 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.102839 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.141379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060489 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1536891114 4.1820934603 2 0.2482199974 6.7544097185 3 0.3088929660 8.4054051781 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.885989467432823 @@ 2 2 -7.791458581450359 @@ 2 3 -7.730785612857026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1547 % Double Excitation Contribution (+/-): 0.0055 % / 1.8398 % ||T1||/||T2|| : 7.2934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.776647 | | 2 1 | 2 2 | 13 | | 0.537953 | | 2 1 | 3 2 | 14 | | 0.263197 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.043948 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052125 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046171 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033706 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055627 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028180 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032077 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031436 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8117 % Double Excitation Contribution (+/-): 0.0040 % / 2.1843 % ||T1||/||T2|| : 6.6856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.600144 | | 2 1 | 2 2 | 13 | | 0.732938 | | 2 1 | 3 2 | 14 | | 0.201655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037543 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046210 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038360 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031395 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047911 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043163 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050511 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.043860 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031437 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0253 % Double Excitation Contribution (+/-): 0.0036 % / 1.9711 % ||T1||/||T2|| : 7.0456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.305951 | | 2 1 | 3 2 | 14 | | 0.925513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030395 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.055774 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059267 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050390 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032006 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.059245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028105 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1665724968 4.5326682100 2 0.2533119168 6.8929678926 3 0.3303041006 8.9880317870 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.873106082045468 @@ 3 2 -7.786366662089362 @@ 3 3 -7.709374478293782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1126 % Double Excitation Contribution : 9.8874 % ||T1||/||T2|| : 3.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.805624 | | 3 1 | 2 2 | 13 | | 0.472964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.105350 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120364 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111310 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.076799 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.124801 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068555 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071301 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.077731 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.076579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189855 Printed all double excitations greater than 0.062889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9454 % Double Excitation Contribution : 9.0546 % ||T1||/||T2|| : 3.1692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.502789 | | 3 1 | 2 2 | 13 | | 0.785334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076773 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073004 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.100675 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111177 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112208 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.070848 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.122861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190731 Printed all double excitations greater than 0.060182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8527 % Double Excitation Contribution : 9.1473 % ||T1||/||T2|| : 3.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.936254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.105255 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.135295 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.120071 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.102839 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.141379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060489 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1536891114 4.1820934603 2 0.2482199974 6.7544097185 3 0.3088929660 8.4054051781 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.885989467432823 @@ 3 2 -7.791458581450361 @@ 3 3 -7.730785612857027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1547 % Double Excitation Contribution (+/-): 0.0055 % / 1.8398 % ||T1||/||T2|| : 7.2934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.776647 | | 3 1 | 2 2 | 13 | | 0.537953 | | 3 1 | 3 2 | 14 | | 0.263197 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.043948 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052125 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046171 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033706 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055627 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028180 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032077 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031436 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8117 % Double Excitation Contribution (+/-): 0.0040 % / 2.1843 % ||T1||/||T2|| : 6.6856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.600144 | | 3 1 | 2 2 | 13 | | 0.732938 | | 3 1 | 3 2 | 14 | | 0.201655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037543 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046210 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038360 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031395 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047911 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043163 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050511 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.043860 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031437 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0253 % Double Excitation Contribution (+/-): 0.0036 % / 1.9711 % ||T1||/||T2|| : 7.0456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.305951 | | 3 1 | 3 2 | 14 | | 0.925513 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030395 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.055774 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059267 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050390 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032006 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.059245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028105 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3263291681 8.8798683724 2 0.5659075500 15.3991277706 3 0.6844024146 18.6235370579 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.713349410761924 @@ 4 2 -7.473771028866579 @@ 4 3 -7.355276164276942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5479 % Double Excitation Contribution : 9.4521 % ||T1||/||T2|| : 3.0951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.948445 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.117584 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.135904 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.126269 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.087469 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.143151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.190313 Printed all double excitations greater than 0.061488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1367 % Double Excitation Contribution : 98.8633 % ||T1||/||T2|| : 0.1072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.025914 | | 4 1 | 3 2 | 7 | | -0.102861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.412435 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.372570 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.298364 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.372570 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.279612 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.239811 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.298364 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.239812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9112 Printed all single excitations greater than 0.021324 Printed all double excitations greater than 0.198860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0905 % Double Excitation Contribution : 96.9095 % ||T1||/||T2|| : 0.1786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.052885 | | 4 1 | 3 2 | 7 | | -0.166358 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.524374 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.517564 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.309943 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.309946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8749 Printed all single excitations greater than 0.035159 Printed all double excitations greater than 0.196885 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3261679437 8.8754812331 2 0.5588521840 15.2071414956 3 0.6658191025 18.1178594118 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.713510635172073 @@ 4 2 -7.480826394868650 @@ 4 3 -7.373859476400464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7189 % Double Excitation Contribution (+/-): 0.0033 % / 2.2778 % ||T1||/||T2|| : 6.5451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984924 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.059993 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.069622 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.063788 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.045000 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.074134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0068 % / 99.9932 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.415775 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377050 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.311953 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377050 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.291730 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.257125 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.311953 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.257125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5313 % Double Excitation Contribution (+/-): 0.0042 % / 99.4646 % ||T1||/||T2|| : 0.0731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.015448 | | 4 1 | 2 2 | 6 | | 0.050920 | | 4 1 | 3 2 | 7 | | 0.049800 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.519820 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.368786 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.215932 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.519820 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.368786 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.215932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.014578 Printed all double excitations greater than 0.199468 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0396785788750336 Iter. 1: Coupled cluster CC3 energy : -8.0397438410671160 Iter. 2: Coupled cluster CC3 energy : -8.0397563467882271 Iter. 3: Coupled cluster CC3 energy : -8.0397621851488950 Iter. 4: Coupled cluster CC3 energy : -8.0397636932540006 Iter. 5: Coupled cluster CC3 energy : -8.0397635851269964 Iter. 6: Coupled cluster CC3 energy : -8.0397634593487073 Iter. 7: Coupled cluster CC3 energy : -8.0397634826991364 Iter. 8: Coupled cluster CC3 energy : -8.0397635010594044 Iter. 9: Coupled cluster CC3 energy : -8.0397635027368075 CC3 energy converged to within 0.10D-07 is -8.039763502737 Final 2-norm of the CC vector function: 1.51607559D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9866670432 Total RSTAR energy: -8.0396785789 Total CC3 energy: -8.0397635027 +--------------------------------------------+ ! 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: 1576 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= 0.248774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1298274009 3.5327832855 2 0.2302534441 6.2655149323 3 0.2486700502 6.7666562764 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.909936101886113 @@ 1 2 -7.809510058663642 @@ 1 3 -7.791093452578758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3342 % Double Excitation Contribution : 9.6658 % ||T1||/||T2|| : 3.0571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.881569 | | 1 1 | 2 2 | 24 | | 0.215150 | | 1 1 | 3 2 | 25 | | 0.256630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.110876 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.154071 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.131407 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.082547 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.134108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190089 Printed all double excitations greater than 0.062180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6449 % Double Excitation Contribution : 8.3551 % ||T1||/||T2|| : 3.3119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.819955 | | 1 1 | 3 2 | 25 | | -0.479527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.083891 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118977 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.092532 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091254 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.085837 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.113324 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.070148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.191463 Printed all double excitations greater than 0.057810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5048 % Double Excitation Contribution : 8.4952 % ||T1||/||T2|| : 3.2820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.350257 | | 1 1 | 2 2 | 24 | | 0.417383 | | 1 1 | 3 2 | 25 | | 0.768559 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.108036 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.060153 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103751 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.071046 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.066703 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.101867 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.071791 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.119406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191316 Printed all double excitations greater than 0.058293 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= 0.248670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129827 3.532783 2 0.230253 6.265515 3 0.248670 6.766656 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.791093449584642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3342 % Double Excitation Contribution : 9.6658 % ||T1||/||T2|| : 3.0571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.881569 | | 1 1 | 2 2 | 24 | | 0.215150 | | 1 1 | 3 2 | 25 | | 0.256630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.110876 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.154071 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.131407 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.082547 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.134108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190089 Printed all double excitations greater than 0.062180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6449 % Double Excitation Contribution : 8.3551 % ||T1||/||T2|| : 3.3119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.819955 | | 1 1 | 3 2 | 25 | | -0.479527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.083891 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118977 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.092532 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091254 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.085837 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.113324 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.070148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.191463 Printed all double excitations greater than 0.057810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5048 % Double Excitation Contribution : 8.4952 % ||T1||/||T2|| : 3.2820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.350257 | | 1 1 | 2 2 | 24 | | 0.417383 | | 1 1 | 3 2 | 25 | | 0.768559 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.108036 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.060153 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103751 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.071046 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.066703 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.101867 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.071791 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.119406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191316 Printed all double excitations greater than 0.058293 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= 0.230253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129828 3.532810 2 0.230254 6.265518 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.809509952739586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3342 % Double Excitation Contribution : 9.6658 % ||T1||/||T2|| : 3.0571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.881569 | | 1 1 | 2 2 | 24 | | 0.215149 | | 1 1 | 3 2 | 25 | | 0.256631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.110876 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.154071 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.131407 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.082547 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.134108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190089 Printed all double excitations greater than 0.062180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6449 % Double Excitation Contribution : 8.3551 % ||T1||/||T2|| : 3.3119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.819955 | | 1 1 | 3 2 | 25 | | -0.479527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.083891 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118977 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.092532 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091254 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.085837 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.113324 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.070148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.191463 Printed all double excitations greater than 0.057810 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129834 3.532951 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.909929946756363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3342 % Double Excitation Contribution : 9.6658 % ||T1||/||T2|| : 3.0571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.881569 | | 1 1 | 2 2 | 24 | | 0.215149 | | 1 1 | 3 2 | 25 | | 0.256631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.110876 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.154071 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.131407 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.082547 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.134108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.190089 Printed all double excitations greater than 0.062180 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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= 0.245864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1162657955 3.1637532311 2 0.2094605915 5.6997126318 3 0.2458181038 6.6890508686 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.923497707261738 @@ 1 2 -7.830302911249263 @@ 1 3 -7.793945398923515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6528 % Double Excitation Contribution (+/-): 0.0071 % / 1.3402 % ||T1||/||T2|| : 8.5572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.872852 | | 1 1 | 2 2 | 24 | | 0.339955 | | 1 1 | 3 2 | 25 | | 0.201805 | | 1 1 | 4 2 | 26 | | 0.220425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041318 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.046598 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033548 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.062107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3906 % Double Excitation Contribution (+/-): 0.0022 % / 1.6072 % ||T1||/||T2|| : 7.8190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.225129 | | 1 1 | 2 2 | 24 | | 0.776316 | | 1 1 | 3 2 | 25 | | -0.496161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.062437 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.031832 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.032587 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.026422 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048883 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.027758 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.034493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8001 % Double Excitation Contribution (+/-): 0.0039 % / 2.1960 % ||T1||/||T2|| : 6.6676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.391664 | | 1 1 | 2 2 | 24 | | 0.317747 | | 1 1 | 3 2 | 25 | | 0.766603 | | 1 1 | 4 2 | 26 | | 0.323156 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.051206 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040745 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.042521 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.034649 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.057291 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.051836 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.034837 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.057216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197788 Printed all double excitations greater than 0.029664 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= 0.245818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116266 3.163753 2 0.209461 5.699713 3 0.245818 6.689051 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.793945399681658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6528 % Double Excitation Contribution (+/-): 0.0071 % / 1.3402 % ||T1||/||T2|| : 8.5572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.872852 | | 1 1 | 2 2 | 24 | | 0.339955 | | 1 1 | 3 2 | 25 | | 0.201805 | | 1 1 | 4 2 | 26 | | 0.220425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041318 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.046598 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033548 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.062107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3906 % Double Excitation Contribution (+/-): 0.0022 % / 1.6072 % ||T1||/||T2|| : 7.8190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.225129 | | 1 1 | 2 2 | 24 | | 0.776316 | | 1 1 | 3 2 | 25 | | -0.496161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.062437 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.031832 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.032587 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.026422 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048883 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.027758 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.034493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8001 % Double Excitation Contribution (+/-): 0.0039 % / 2.1960 % ||T1||/||T2|| : 6.6676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.391664 | | 1 1 | 2 2 | 24 | | 0.317747 | | 1 1 | 3 2 | 25 | | 0.766603 | | 1 1 | 4 2 | 26 | | 0.323156 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.051206 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.040745 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.042521 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.034649 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.057291 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.051836 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.034837 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.057216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197788 Printed all double excitations greater than 0.029664 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= 0.209461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116265 3.163739 2 0.209460 5.699697 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.830303470981553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6528 % Double Excitation Contribution (+/-): 0.0071 % / 1.3402 % ||T1||/||T2|| : 8.5572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.872852 | | 1 1 | 2 2 | 24 | | 0.339954 | | 1 1 | 3 2 | 25 | | 0.201806 | | 1 1 | 4 2 | 26 | | 0.220425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041318 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.046598 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033548 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.062107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3906 % Double Excitation Contribution (+/-): 0.0022 % / 1.6072 % ||T1||/||T2|| : 7.8190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.225128 | | 1 1 | 2 2 | 24 | | 0.776317 | | 1 1 | 3 2 | 25 | | -0.496161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.062437 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.031832 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.032587 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.026422 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.048883 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.027758 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.034493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025372 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116264 3.163704 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.923499516673944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6528 % Double Excitation Contribution (+/-): 0.0071 % / 1.3402 % ||T1||/||T2|| : 8.5572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.872852 | | 1 1 | 2 2 | 24 | | 0.339954 | | 1 1 | 3 2 | 25 | | 0.201806 | | 1 1 | 4 2 | 26 | | 0.220425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041318 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.046598 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033548 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.062107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023214 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.330304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1664459493 4.5292246769 2 0.2532244743 6.8905884617 3 0.3302780845 8.9873238523 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.873317553424681 @@ 2 2 -7.786539028429284 @@ 2 3 -7.709485418279101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0059 % Double Excitation Contribution : 9.9941 % ||T1||/||T2|| : 3.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.804590 | | 2 1 | 2 2 | 13 | | 0.473512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106221 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120983 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111881 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077065 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125112 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069358 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071945 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078375 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.189743 Printed all double excitations greater than 0.063227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8526 % Double Excitation Contribution : 9.1474 % ||T1||/||T2|| : 3.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.503652 | | 2 1 | 2 2 | 13 | | 0.784158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077233 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073299 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.101590 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111780 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112840 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071125 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.123212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7729 % Double Excitation Contribution : 9.2271 % ||T1||/||T2|| : 3.1365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.935893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.106148 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.136036 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.120710 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.103216 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.141780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.190550 Printed all double excitations greater than 0.060752 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= 0.330278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166446 4.529225 2 0.253224 6.890588 3 0.330278 8.987324 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.709485417817282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0059 % Double Excitation Contribution : 9.9941 % ||T1||/||T2|| : 3.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.804590 | | 2 1 | 2 2 | 13 | | 0.473512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106221 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120983 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111881 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077065 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125112 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069358 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071945 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078375 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.189743 Printed all double excitations greater than 0.063227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8526 % Double Excitation Contribution : 9.1474 % ||T1||/||T2|| : 3.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.503652 | | 2 1 | 2 2 | 13 | | 0.784158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077233 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073299 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.101590 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111780 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112840 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071125 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.123212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7729 % Double Excitation Contribution : 9.2271 % ||T1||/||T2|| : 3.1365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.935893 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.106148 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.136036 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.120710 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.103216 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.141780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.190550 Printed all double excitations greater than 0.060752 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= 0.253224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166449 4.529305 2 0.253227 6.890650 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.786536774370335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0059 % Double Excitation Contribution : 9.9941 % ||T1||/||T2|| : 3.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.804599 | | 2 1 | 2 2 | 13 | | 0.473498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106222 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120985 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111882 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077066 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125114 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069356 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071943 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078373 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.189743 Printed all double excitations greater than 0.063227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8526 % Double Excitation Contribution : 9.1474 % ||T1||/||T2|| : 3.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.503637 | | 2 1 | 2 2 | 13 | | 0.784166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077231 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073297 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.101592 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111782 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112842 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071126 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.123214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060489 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166452 4.529391 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.873311429243917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0059 % Double Excitation Contribution : 9.9941 % ||T1||/||T2|| : 3.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.804599 | | 2 1 | 2 2 | 13 | | 0.473498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106222 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120985 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111882 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077066 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125114 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069356 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071943 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078373 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.189743 Printed all double excitations greater than 0.063227 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.308893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1536290079 4.1804579610 2 0.2481780926 6.7532694310 3 0.3088675074 8.4047124142 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.886134494789620 @@ 2 2 -7.791585410108421 @@ 2 3 -7.730895995322114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1327 % Double Excitation Contribution (+/-): 0.0058 % / 1.8615 % ||T1||/||T2|| : 7.2494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.776242 | | 2 1 | 2 2 | 13 | | 0.538329 | | 2 1 | 3 2 | 14 | | 0.263013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028528 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198124 Printed all double excitations greater than 0.027330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7884 % Double Excitation Contribution (+/-): 0.0043 % / 2.2074 % ||T1||/||T2|| : 6.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.600554 | | 2 1 | 2 2 | 13 | | 0.732553 | | 2 1 | 3 2 | 14 | | 0.201039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037869 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046470 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038569 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031531 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048067 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043578 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050844 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.044148 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031593 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0022 % Double Excitation Contribution (+/-): 0.0039 % / 1.9939 % ||T1||/||T2|| : 7.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.305085 | | 2 1 | 3 2 | 14 | | 0.925674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030529 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.056265 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059620 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050678 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032160 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.059446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028269 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= 0.308868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153629 4.180458 2 0.248178 6.753269 3 0.308868 8.404712 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.730895995759701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1327 % Double Excitation Contribution (+/-): 0.0058 % / 1.8615 % ||T1||/||T2|| : 7.2494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.776242 | | 2 1 | 2 2 | 13 | | 0.538329 | | 2 1 | 3 2 | 14 | | 0.263013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028528 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198124 Printed all double excitations greater than 0.027330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7884 % Double Excitation Contribution (+/-): 0.0043 % / 2.2074 % ||T1||/||T2|| : 6.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.600554 | | 2 1 | 2 2 | 13 | | 0.732553 | | 2 1 | 3 2 | 14 | | 0.201039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037869 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046470 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038569 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031531 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048067 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043578 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050844 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.044148 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031593 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0022 % Double Excitation Contribution (+/-): 0.0039 % / 1.9939 % ||T1||/||T2|| : 7.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.305085 | | 2 1 | 3 2 | 14 | | 0.925674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030529 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.056265 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059620 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050678 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032160 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.059446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028269 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= 0.248178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153628 4.180442 2 0.248177 6.753246 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.791586267323828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1327 % Double Excitation Contribution (+/-): 0.0058 % / 1.8615 % ||T1||/||T2|| : 7.2494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.776246 | | 2 1 | 2 2 | 13 | | 0.538325 | | 2 1 | 3 2 | 14 | | 0.263012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028527 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198124 Printed all double excitations greater than 0.027330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7884 % Double Excitation Contribution (+/-): 0.0043 % / 2.2074 % ||T1||/||T2|| : 6.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.600550 | | 2 1 | 2 2 | 13 | | 0.732556 | | 2 1 | 3 2 | 14 | | 0.201041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037869 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046469 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038569 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031531 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048067 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043578 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050844 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.044148 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031593 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029743 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153628 4.180420 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.886135907924699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1327 % Double Excitation Contribution (+/-): 0.0058 % / 1.8615 % ||T1||/||T2|| : 7.2494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.776246 | | 2 1 | 2 2 | 13 | | 0.538325 | | 2 1 | 3 2 | 14 | | 0.263012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028527 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198124 Printed all double excitations greater than 0.027330 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.330304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1664459493 4.5292246769 2 0.2532244743 6.8905884617 3 0.3302780845 8.9873238523 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.873317553424681 @@ 3 2 -7.786539028429284 @@ 3 3 -7.709485418279102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0059 % Double Excitation Contribution : 9.9941 % ||T1||/||T2|| : 3.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.804590 | | 3 1 | 2 2 | 13 | | 0.473512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106221 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120983 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111881 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077065 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125112 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069358 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071945 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078375 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.189743 Printed all double excitations greater than 0.063227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8526 % Double Excitation Contribution : 9.1474 % ||T1||/||T2|| : 3.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.503652 | | 3 1 | 2 2 | 13 | | 0.784158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077233 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073299 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.101590 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111780 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112840 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071125 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.123212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7729 % Double Excitation Contribution : 9.2271 % ||T1||/||T2|| : 3.1365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.935893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.106148 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.136036 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.120710 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.103216 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.141780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.190550 Printed all double excitations greater than 0.060752 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= 0.330278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166446 4.529225 2 0.253224 6.890588 3 0.330278 8.987324 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.709485417817282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0059 % Double Excitation Contribution : 9.9941 % ||T1||/||T2|| : 3.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.804590 | | 3 1 | 2 2 | 13 | | 0.473512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106221 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120983 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111881 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077065 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125112 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069358 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071945 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078375 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.189743 Printed all double excitations greater than 0.063227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8526 % Double Excitation Contribution : 9.1474 % ||T1||/||T2|| : 3.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.503652 | | 3 1 | 2 2 | 13 | | 0.784158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077233 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073299 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.101590 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111780 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112840 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071125 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.123212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7729 % Double Excitation Contribution : 9.2271 % ||T1||/||T2|| : 3.1365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.935893 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.106148 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.136036 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.120710 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.103216 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.141780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.190550 Printed all double excitations greater than 0.060752 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= 0.253224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166449 4.529305 2 0.253227 6.890650 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.786536774370337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0059 % Double Excitation Contribution : 9.9941 % ||T1||/||T2|| : 3.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.804599 | | 3 1 | 2 2 | 13 | | 0.473498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106222 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120985 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111882 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077066 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125114 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069356 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071943 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078373 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.189743 Printed all double excitations greater than 0.063227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8526 % Double Excitation Contribution : 9.1474 % ||T1||/||T2|| : 3.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.503637 | | 3 1 | 2 2 | 13 | | 0.784166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077231 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073297 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.101592 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.111782 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.112842 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071126 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.123214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060489 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166452 4.529391 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.873311429243917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0059 % Double Excitation Contribution : 9.9941 % ||T1||/||T2|| : 3.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.804599 | | 3 1 | 2 2 | 13 | | 0.473498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.106222 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.120985 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.111882 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.077066 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.125114 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.069356 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071943 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.078373 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.077042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.189743 Printed all double excitations greater than 0.063227 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.308893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1536290079 4.1804579610 2 0.2481780926 6.7532694310 3 0.3088675074 8.4047124142 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.886134494789619 @@ 3 2 -7.791585410108422 @@ 3 3 -7.730895995322114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1327 % Double Excitation Contribution (+/-): 0.0058 % / 1.8615 % ||T1||/||T2|| : 7.2494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.776242 | | 3 1 | 2 2 | 13 | | 0.538329 | | 3 1 | 3 2 | 14 | | 0.263013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028528 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198124 Printed all double excitations greater than 0.027330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7884 % Double Excitation Contribution (+/-): 0.0043 % / 2.2074 % ||T1||/||T2|| : 6.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.600554 | | 3 1 | 2 2 | 13 | | 0.732553 | | 3 1 | 3 2 | 14 | | 0.201039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037869 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046470 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038569 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031531 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048067 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043578 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050844 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.044148 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031593 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0022 % Double Excitation Contribution (+/-): 0.0039 % / 1.9939 % ||T1||/||T2|| : 7.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.305085 | | 3 1 | 3 2 | 14 | | 0.925674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030529 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.056265 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059620 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050678 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032160 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.059446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028269 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= 0.308868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153629 4.180458 2 0.248178 6.753269 3 0.308868 8.404712 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.730895995759701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1327 % Double Excitation Contribution (+/-): 0.0058 % / 1.8615 % ||T1||/||T2|| : 7.2494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.776242 | | 3 1 | 2 2 | 13 | | 0.538329 | | 3 1 | 3 2 | 14 | | 0.263013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028528 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198124 Printed all double excitations greater than 0.027330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7884 % Double Excitation Contribution (+/-): 0.0043 % / 2.2074 % ||T1||/||T2|| : 6.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.600554 | | 3 1 | 2 2 | 13 | | 0.732553 | | 3 1 | 3 2 | 14 | | 0.201039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037869 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046470 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038569 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031531 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048067 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043578 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050844 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.044148 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031593 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0022 % Double Excitation Contribution (+/-): 0.0039 % / 1.9939 % ||T1||/||T2|| : 7.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.305085 | | 3 1 | 3 2 | 14 | | 0.925674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030529 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.056265 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.059620 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.050678 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032160 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.059446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028269 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= 0.248178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153628 4.180442 2 0.248177 6.753246 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.791586267323829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1327 % Double Excitation Contribution (+/-): 0.0058 % / 1.8615 % ||T1||/||T2|| : 7.2494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.776246 | | 3 1 | 2 2 | 13 | | 0.538325 | | 3 1 | 3 2 | 14 | | 0.263012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028527 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198124 Printed all double excitations greater than 0.027330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7884 % Double Excitation Contribution (+/-): 0.0043 % / 2.2074 % ||T1||/||T2|| : 6.6495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.600550 | | 3 1 | 2 2 | 13 | | 0.732556 | | 3 1 | 3 2 | 14 | | 0.201041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037869 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046469 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038569 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.031531 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048067 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.043578 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.050844 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.044148 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.031593 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.051544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029743 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153628 4.180420 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.886135907924699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1327 % Double Excitation Contribution (+/-): 0.0058 % / 1.8615 % ||T1||/||T2|| : 7.2494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.776246 | | 3 1 | 2 2 | 13 | | 0.538325 | | 3 1 | 3 2 | 14 | | 0.263012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.044355 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.052442 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.046450 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.033848 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.055801 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028527 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032374 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.031713 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198124 Printed all double excitations greater than 0.027330 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.684402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3262781852 8.8784810581 2 0.5629852813 15.3196087941 3 0.6815944883 18.5471294956 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.713485317490650 @@ 4 2 -7.476778221431760 @@ 4 3 -7.358169014469243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4546 % Double Excitation Contribution : 9.5454 % ||T1||/||T2|| : 3.0784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.947948 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.118595 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.136679 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.126914 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.087838 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.143589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.190215 Printed all double excitations greater than 0.061791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1014 % Double Excitation Contribution : 98.8986 % ||T1||/||T2|| : 0.1055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.026152 | | 4 1 | 3 2 | 7 | | -0.101074 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.413150 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374009 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.296576 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374008 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.281156 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.239175 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.296576 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.239175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9114 Printed all single excitations greater than 0.020989 Printed all double excitations greater than 0.198896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9059 % Double Excitation Contribution : 97.0941 % ||T1||/||T2|| : 0.1730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.051367 | | 4 1 | 3 2 | 7 | | -0.161280 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.524989 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.521194 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.308755 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.308761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8755 Printed all single excitations greater than 0.034093 Printed all double excitations greater than 0.197073 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= 0.681594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326278 8.878483 2 0.562987 15.319667 3 0.681597 18.547185 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.358166968015789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4546 % Double Excitation Contribution : 9.5454 % ||T1||/||T2|| : 3.0784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.947948 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.118595 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.136679 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.126914 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.087838 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.143589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.190215 Printed all double excitations greater than 0.061791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1014 % Double Excitation Contribution : 98.8986 % ||T1||/||T2|| : 0.1055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.026151 | | 4 1 | 3 2 | 7 | | -0.101074 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.413149 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374009 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.296576 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374008 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.281157 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.239176 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.296576 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.239176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9114 Printed all single excitations greater than 0.020990 Printed all double excitations greater than 0.198896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9059 % Double Excitation Contribution : 97.0941 % ||T1||/||T2|| : 0.1730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.051367 | | 4 1 | 3 2 | 7 | | -0.161280 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.524989 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.521193 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.308754 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.308761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8755 Printed all single excitations greater than 0.034093 Printed all double excitations greater than 0.197073 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= 0.562987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326281 8.878565 2 0.563074 15.322025 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.476689410888542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4547 % Double Excitation Contribution : 9.5453 % ||T1||/||T2|| : 3.0784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.947949 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.118597 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.136681 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.126915 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.087838 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.143589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.190215 Printed all double excitations greater than 0.061791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1018 % Double Excitation Contribution : 98.8982 % ||T1||/||T2|| : 0.1055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.026139 | | 4 1 | 3 2 | 7 | | -0.101094 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.413135 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373988 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.296602 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373988 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.281146 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.239182 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.296602 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.239182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9114 Printed all single excitations greater than 0.020993 Printed all double excitations greater than 0.198895 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326287 8.878723 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.713476408784421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4608 % Double Excitation Contribution : 9.5392 % ||T1||/||T2|| : 3.0795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.947982 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.118524 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.136620 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.126873 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.087811 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.143567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.190222 Printed all double excitations greater than 0.061771 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.665819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3261476789 8.8749297993 2 0.5558395386 15.1251632433 3 0.6629494477 18.0397721320 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.713615823852477 @@ 4 2 -7.483923964158289 @@ 4 3 -7.376814055079581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6935 % Double Excitation Contribution (+/-): 0.0035 % / 2.3029 % ||T1||/||T2|| : 6.5082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.060592 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.070083 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.064197 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.045209 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.074400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0067 % / 99.9933 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.416183 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378447 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.309976 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378447 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.293686 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.256533 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.309976 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.256533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5121 % Double Excitation Contribution (+/-): 0.0042 % / 99.4838 % ||T1||/||T2|| : 0.0717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.015150 | | 4 1 | 2 2 | 6 | | 0.050336 | | 4 1 | 3 2 | 7 | | 0.048544 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.522248 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.364685 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.218493 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.522248 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.364685 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.218493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.014312 Printed all double excitations greater than 0.199487 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= 0.662949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326148 8.874928 2 0.555842 15.125224 3 0.662952 18.039830 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.376811925949107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6935 % Double Excitation Contribution (+/-): 0.0035 % / 2.3029 % ||T1||/||T2|| : 6.5082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.060592 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.070083 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.064197 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.045209 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.074400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0067 % / 99.9933 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.416183 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378447 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.309976 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378447 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.293686 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.256533 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.309976 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.256533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5121 % Double Excitation Contribution (+/-): 0.0042 % / 99.4838 % ||T1||/||T2|| : 0.0717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.015150 | | 4 1 | 2 2 | 6 | | 0.050336 | | 4 1 | 3 2 | 7 | | 0.048544 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.522248 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.364685 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.218493 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.522248 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.364685 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.218493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.014312 Printed all double excitations greater than 0.199487 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= 0.555842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326145 8.874864 2 0.555923 15.127425 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.483840844358659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6935 % Double Excitation Contribution (+/-): 0.0035 % / 2.3029 % ||T1||/||T2|| : 6.5082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.060592 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.070083 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.064197 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.045209 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.074400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0067 % / 99.9933 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.416167 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378428 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.310001 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378428 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.293679 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.256546 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.310001 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.256546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326141 8.874738 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.713622876184211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6935 % Double Excitation Contribution (+/-): 0.0035 % / 2.3029 % ||T1||/||T2|| : 6.5082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.984793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.060592 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.070083 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.064197 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.045209 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.074400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030374 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9866670432 Total MP2 energy: -8.0289076554 Total CC2 energy: -8.0290597115 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1388224 | 3.77755 | 30468.001 | 95.74 | | ^1A1 | 2 | 0.2380404 | 6.47741 | 52243.831 | 96.43 | | ^1A1 | 3 | 0.2546661 | 6.92982 | 55892.749 | 95.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1194915 | 3.25153 | 26225.345 | 99.47 | | ^3A1 | 2 | 0.2124626 | 5.78140 | 46630.139 | 99.31 | | ^3A1 | 3 | 0.2512560 | 6.83702 | 55144.320 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1750655 | 4.76377 | 38422.426 | 95.15 | | ^1B1 | 2 | 0.2599871 | 7.07461 | 57060.571 | 95.44 | | ^1B1 | 3 | 0.3392155 | 9.23052 | 74449.192 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1596624 | 4.34463 | 35041.836 | 99.38 | | ^3B1 | 2 | 0.2537764 | 6.90561 | 55697.491 | 98.98 | | ^3B1 | 3 | 0.3149074 | 8.56907 | 69114.187 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1750655 | 4.76377 | 38422.426 | 95.15 | | ^1B2 | 2 | 0.2599871 | 7.07461 | 57060.571 | 95.44 | | ^1B2 | 3 | 0.3392155 | 9.23052 | 74449.192 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1596624 | 4.34463 | 35041.836 | 99.38 | | ^3B2 | 2 | 0.2537764 | 6.90561 | 55697.491 | 98.98 | | ^3B2 | 3 | 0.3149074 | 8.56907 | 69114.187 | 99.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3340706 | 9.09052 | 73320.030 | 95.28 | | ^1A2 | 2 | 0.6660181 | 18.12327 | 146174.066 | 0.08 | | ^1A2 | 3 | 0.7516914 | 20.45456 | 164977.181 | 5.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3349188 | 9.11360 | 73506.170 | 99.17 | | ^3A2 | 2 | 0.6657363 | 18.11561 | 146112.235 | 0.00 | | ^3A2 | 3 | 0.7523966 | 20.47375 | 165131.972 | 3.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8902372824 2 ^1A1 -7.7910193001 3 ^1A1 -7.7743936080 1 ^3A1 -7.9095682450 2 ^3A1 -7.8165971615 3 ^3A1 -7.7778036992 1 ^1B1 -7.8539942558 2 ^1B1 -7.7690726167 3 ^1B1 -7.6898442281 1 ^3B1 -7.8693973572 2 ^3B1 -7.7752832675 3 ^3B1 -7.7141523025 1 ^1B2 -7.8539942558 2 ^1B2 -7.7690726167 3 ^1B2 -7.6898442281 1 ^3B2 -7.8693973572 2 ^3B2 -7.7752832675 3 ^3B2 -7.7141523025 1 ^1A2 -7.6949890729 2 ^1A2 -7.3630416566 3 ^1A2 -7.2773683590 1 ^3A2 -7.6941409557 2 ^3A2 -7.3633233799 3 ^3A2 -7.2766630793 Total SCF energy: -7.9866670432 Total RSTAR energy: -8.0290597115 Total CCSD energy: -8.0396785789 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1300876 | 3.53986 | 28550.938 | 90.48 | | ^1A1 | 2 | 0.2302602 | 6.26570 | 50536.279 | 91.70 | | ^1A1 | 3 | 0.2487737 | 6.76948 | 54599.515 | 91.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1163062 | 3.16485 | 25526.265 | 98.67 | | ^3A1 | 2 | 0.2094403 | 5.69916 | 45966.842 | 98.41 | | ^3A1 | 3 | 0.2458640 | 6.69030 | 53960.919 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1665725 | 4.53267 | 36558.437 | 90.11 | | ^1B1 | 2 | 0.2533119 | 6.89297 | 55595.539 | 90.95 | | ^1B1 | 3 | 0.3303041 | 8.98803 | 72493.370 | 90.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1536891 | 4.18209 | 33730.861 | 98.15 | | ^3B1 | 2 | 0.2482200 | 6.75441 | 54477.992 | 97.81 | | ^3B1 | 3 | 0.3088930 | 8.40541 | 67794.169 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1665725 | 4.53267 | 36558.437 | 90.11 | | ^1B2 | 2 | 0.2533119 | 6.89297 | 55595.539 | 90.95 | | ^1B2 | 3 | 0.3303041 | 8.98803 | 72493.370 | 90.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1536891 | 4.18209 | 33730.861 | 98.15 | | ^3B2 | 2 | 0.2482200 | 6.75441 | 54477.992 | 97.81 | | ^3B2 | 3 | 0.3088930 | 8.40541 | 67794.169 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3263292 | 8.87987 | 71620.973 | 90.55 | | ^1A2 | 2 | 0.5659076 | 15.39913 | 124202.350 | 1.14 | | ^1A2 | 3 | 0.6844024 | 18.62354 | 150208.966 | 3.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3261679 | 8.87548 | 71585.589 | 97.72 | | ^3A2 | 2 | 0.5588522 | 15.20714 | 122653.876 | 0.00 | | ^3A2 | 3 | 0.6658191 | 18.11786 | 146130.401 | 0.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9095909330 2 ^1A1 -7.8094183456 3 ^1A1 -7.7909048802 1 ^3A1 -7.9233723545 2 ^3A1 -7.8302382365 3 ^3A1 -7.7938145396 1 ^1B1 -7.8731060820 2 ^1B1 -7.7863666621 3 ^1B1 -7.7093744783 1 ^3B1 -7.8859894674 2 ^3B1 -7.7914585815 3 ^3B1 -7.7307856129 1 ^1B2 -7.8731060820 2 ^1B2 -7.7863666621 3 ^1B2 -7.7093744783 1 ^3B2 -7.8859894674 2 ^3B2 -7.7914585815 3 ^3B2 -7.7307856129 1 ^1A2 -7.7133494108 2 ^1A2 -7.4737710289 3 ^1A2 -7.3552761643 1 ^3A2 -7.7135106352 2 ^3A2 -7.4808263949 3 ^3A2 -7.3738594764 Total SCF energy: -7.9866670432 Total RSTAR energy: -8.0396785789 Total CC3 energy: -8.0397635027 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1298336 | 3.53295 | 28495.172 | 90.33 | | ^1A1 | 2 | 0.2302535 | 6.26552 | 50534.813 | 91.64 | | ^1A1 | 3 | 0.2486701 | 6.76666 | 54576.768 | 91.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1162640 | 3.16370 | 25516.995 | 98.65 | | ^3A1 | 2 | 0.2094600 | 5.69970 | 45971.163 | 98.39 | | ^3A1 | 3 | 0.2458181 | 6.68905 | 53950.837 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1664521 | 4.52939 | 36532.007 | 90.01 | | ^1B1 | 2 | 0.2532267 | 6.89065 | 55576.842 | 90.85 | | ^1B1 | 3 | 0.3302781 | 8.98732 | 72487.660 | 90.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1536276 | 4.18042 | 33717.359 | 98.13 | | ^3B1 | 2 | 0.2481772 | 6.75325 | 54468.607 | 97.79 | | ^3B1 | 3 | 0.3088675 | 8.40471 | 67788.582 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1664521 | 4.52939 | 36532.007 | 90.01 | | ^1B2 | 2 | 0.2532267 | 6.89065 | 55576.842 | 90.85 | | ^1B2 | 3 | 0.3302781 | 8.98732 | 72487.660 | 90.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1536276 | 4.18042 | 33717.359 | 98.13 | | ^3B2 | 2 | 0.2481772 | 6.75325 | 54468.607 | 97.79 | | ^3B2 | 3 | 0.3088675 | 8.40471 | 67788.582 | 98.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3262871 | 8.87872 | 71611.739 | 90.46 | | ^1A2 | 2 | 0.5630741 | 15.32203 | 123580.478 | 1.10 | | ^1A2 | 3 | 0.6815965 | 18.54719 | 149593.147 | 2.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3261406 | 8.87474 | 71579.593 | 97.69 | | ^3A2 | 2 | 0.5559227 | 15.12743 | 122010.919 | 0.00 | | ^3A2 | 3 | 0.6629516 | 18.03983 | 145501.052 | 0.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9099299468 2 ^1A1 -7.8095099527 3 ^1A1 -7.7910934496 1 ^3A1 -7.9234995167 2 ^3A1 -7.8303034710 3 ^3A1 -7.7939453997 1 ^1B1 -7.8733114292 2 ^1B1 -7.7865367744 3 ^1B1 -7.7094854178 1 ^3B1 -7.8861359079 2 ^3B1 -7.7915862673 3 ^3B1 -7.7308959958 1 ^1B2 -7.8733114292 2 ^1B2 -7.7865367744 3 ^1B2 -7.7094854178 1 ^3B2 -7.8861359079 2 ^3B2 -7.7915862673 3 ^3B2 -7.7308959958 1 ^1A2 -7.7134764088 2 ^1A2 -7.4766894109 3 ^1A2 -7.3581669680 1 ^3A2 -7.7136228762 2 ^3A2 -7.4838408444 3 ^3A2 -7.3768119259 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 607.402 105.259 Date and time (Linux) : Wed Oct 9 17:25:58 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 8 seconds Total wall time used in DALTON: 1 minute 45 seconds Date and time (Linux) : Wed Oct 9 17:25:58 2019 Host name : nazare020.cluster