************************************************************************ *************** 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 17:25:59 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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 -0.32657035 Isotope 1 1 : 0.00000000 0.00000000 2.27342965 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 -0.3265703536 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.2734296464 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 : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.668178 0.000000 1.000000 0.000000 IC 1.668178 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 302952.78 MHz ( 10.105417 cm-1) @ Nuclear repulsion energy : 1.153846153846 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 1.29371859 3.28830444 10.96860295 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 0.31 seconds Total CPU time used in HERMIT: 0.33 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 -2.490144 -0.580400 -0.166641 -0.066814 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 17:25:59 2019 Host name : nazare064.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 -Implicit frozen core calculation -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 -7.93987151658 6.89D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.954955 @ MULPOP Li 0.63; H -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97541558237 1.45D-01 -3.55D-02 2 0 0 0 Virial theorem: -V/T = 1.981467 @ MULPOP Li 0.41; H -0.41; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.97812024131 2.34D-02 -2.70D-03 2 0 0 0 Virial theorem: -V/T = 1.985719 @ MULPOP Li 0.32; H -0.32; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.97823888915 3.62D-03 -1.19D-04 2 0 0 0 Virial theorem: -V/T = 1.986069 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 5 -7.97824401684 7.25D-04 -5.13D-06 2 0 0 0 Virial theorem: -V/T = 1.986052 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 6 -7.97824428685 1.92D-04 -2.70D-07 2 0 0 0 Virial theorem: -V/T = 1.986061 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 7 -7.97824431060 3.05D-05 -2.38D-08 2 0 0 0 Virial theorem: -V/T = 1.986066 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 8 -7.97824431109 2.01D-06 -4.90D-10 2 0 0 0 Virial theorem: -V/T = 1.986066 @ MULPOP Li 0.29; H -0.29; ----------------------------------------------------------------------------- @ 9 -7.97824431110 3.54D-07 -1.22D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.978244311096 3.54D-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 -2.42796843 -0.31257788 0.00271965 0.07035217 0.10575114 0.19891419 0.23190267 0.28136359 0.38855004 0.44971279 0.60542930 0.72845013 0.78283489 0.83625609 0.94623930 1.18621972 1.33378331 1.74085985 2.84246311 3.72842120 3.97405783 4.66023438 2 B1 0.03570257 0.12492304 0.23679799 0.37428204 0.72432247 0.74935755 0.76047208 0.95262115 1.43281391 3.74924000 4.48277961 3 B2 0.03570257 0.12492304 0.23679799 0.37428204 0.72432247 0.74935755 0.76047208 0.95262115 1.43281391 3.74924000 4.48277961 4 A2 0.23190267 0.72845013 0.78283489 3.72842120 E(LUMO) : 0.00271965 au (symmetry 1) - E(HOMO) : -0.31257788 au (symmetry 1) ------------------------------------------ gap : 0.31529753 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.191 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.978244311096 @ Nuclear repulsion: 1.153846153846 @ Electronic energy: -9.132090464942 @ Final gradient norm: 0.000000354337 Date and time (Linux) : Wed Oct 9 17:25:59 2019 Host name : nazare064.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 0.9932 -0.0098 -0.0262 0.0088 -0.0575 -0.0771 0.0000 2 Li :s -0.0259 0.7732 0.1776 -0.0442 -0.9370 -0.7087 0.0000 3 Li :s -0.0132 -0.1316 -0.3848 0.6177 -1.1576 -0.4741 0.0000 4 Li :s 0.0127 -0.3079 1.0707 -0.7501 2.9392 1.0156 -0.0000 5 Li :pz -0.1275 0.7798 -0.3578 0.1508 0.5351 0.2778 0.0000 6 Li :pz 0.0627 -0.3240 0.1037 1.2612 0.4403 -1.1108 -0.0000 7 Li :pz 0.0496 -0.2885 -0.3836 -1.4704 -0.5453 0.3639 -0.0000 8 Li :dxx 0.0042 -0.0152 0.0234 0.0046 0.0595 0.1072 0.1217 9 Li :dyy 0.0042 -0.0152 0.0234 0.0046 0.0595 0.1072 -0.1217 10 Li :dzz -0.0062 0.0149 0.0199 -0.0505 0.1090 -0.0585 -0.0000 11 Li :dxx 0.0023 -0.0156 -0.0738 -0.0211 -0.2688 -0.3704 -0.5821 12 Li :dyy 0.0023 -0.0156 -0.0738 -0.0211 -0.2688 -0.3704 0.5821 13 Li :dzz 0.0022 -0.0083 -0.0187 0.2237 -0.3831 0.4738 0.0000 14 Li :fxxz 0.0033 -0.0074 -0.0026 -0.0294 -0.0152 0.0636 0.0234 15 Li :fyyz 0.0033 -0.0074 -0.0026 -0.0294 -0.0152 0.0636 -0.0234 16 Li :fzzz 0.0000 -0.0004 -0.0003 -0.0237 -0.0051 0.0542 0.0000 17 H :s 0.0005 0.7540 -0.1142 0.1357 -0.0174 0.2945 -0.0000 18 H :s 0.0327 -0.1061 0.0037 0.1132 -0.0553 -0.1505 0.0000 19 H :s 0.0078 0.0049 -0.0688 -0.5976 -0.1116 0.0058 -0.0000 21 H :pz -0.0095 -0.0099 0.0031 -0.0218 0.0542 -0.0734 0.0000 24 H :dzz -0.0005 0.0028 0.0002 -0.0039 -0.0010 0.0164 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0081 -0.1272 0.0518 0.1390 0.0000 2 Li :s 0.0756 0.4701 -0.2292 0.3065 0.0000 3 Li :s 3.5713 -1.4557 -4.3509 1.6401 0.0000 4 Li :s -0.3142 1.8193 -0.4638 -0.4483 -0.0000 5 Li :pz -1.0105 -1.0368 -3.6973 0.3183 0.0000 6 Li :pz 4.9351 0.2034 -0.2184 1.3761 -0.0000 7 Li :pz -0.6012 0.3423 1.4092 -0.3480 -0.0000 8 Li :dxx 0.0644 0.1528 -0.1197 -0.4190 0.6096 9 Li :dyy 0.0644 0.1528 -0.1197 -0.4190 -0.6096 10 Li :dzz -0.1477 0.4573 0.0112 0.4239 -0.0000 11 Li :dxx -0.3190 -0.5858 0.5408 0.2551 -0.3926 12 Li :dyy -0.3190 -0.5858 0.5408 0.2551 0.3926 13 Li :dzz 1.3760 -1.1812 -1.0381 0.0560 0.0000 14 Li :fxxz -0.0393 -0.1177 -0.2361 -0.0327 -0.2765 15 Li :fyyz -0.0393 -0.1177 -0.2361 -0.0327 0.2765 16 Li :fzzz -0.0169 -0.0674 -0.2224 -0.0677 0.0000 17 H :s -0.5525 0.3017 0.3418 0.0205 -0.0000 18 H :s 0.7942 -0.5604 -0.9608 1.1070 0.0000 19 H :s -5.4628 1.6865 7.2761 -3.0084 -0.0000 20 H :pz 0.0027 -0.0137 0.0327 -0.0250 -0.0000 21 H :pz -0.0053 0.1468 -0.0208 0.2536 0.0000 22 H :dxx -0.0257 0.0130 0.0409 -0.0493 0.0036 23 H :dyy -0.0257 0.0130 0.0409 -0.0493 -0.0036 24 H :dzz -0.0264 0.0103 0.0280 -0.0577 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3469 0.3071 0.3193 -3.6198 -0.1273 0.3267 0.0000 2 Li :px -0.4632 1.6048 0.0144 4.0701 0.1596 -0.2565 -0.0000 3 Li :px 1.0008 -1.2599 -0.1919 0.6251 0.0211 -0.1034 -0.0000 4 Li :dxz 0.0201 0.0092 -0.2472 0.1000 -0.9732 1.0713 -0.0000 5 Li :dxz -0.0937 -0.1826 1.1366 -0.0085 0.7111 -0.5923 0.0000 6 Li :fxxx 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 -0.2041 7 Li :fxyy 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 0.6124 8 Li :fxzz 0.0183 -0.0535 -0.0422 -0.2126 0.4806 0.5294 0.0000 9 H :px 0.0009 0.0017 0.0075 -0.0047 0.0157 0.0248 0.0000 10 H :px 0.0029 0.0144 0.0312 0.0029 -0.1944 -0.1674 0.0000 11 H :dxz 0.0006 0.0009 -0.0107 0.0048 0.0046 0.0363 0.0000 Orbital 8 9 10 1 Li :px -5.7955 -2.1321 1.2181 2 Li :px 1.5540 1.2595 -0.6396 3 Li :px 2.6452 0.7859 -0.4648 4 Li :dxz 0.0731 -1.1552 0.3433 5 Li :dxz 0.0018 0.0877 -0.1997 6 Li :fxxx 0.4282 0.0839 -0.0437 7 Li :fxyy 0.4282 0.0839 -0.0437 8 Li :fxzz 0.4635 -0.6229 0.0305 9 H :px 0.0090 -0.1398 -0.3882 10 H :px -0.1131 1.9941 -0.0002 11 H :dxz 0.0041 -0.0085 0.9802 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3469 0.3071 0.3193 -3.6198 -0.1273 0.3267 -0.0000 2 Li :py -0.4632 1.6048 0.0144 4.0701 0.1596 -0.2565 -0.0000 3 Li :py 1.0008 -1.2599 -0.1919 0.6251 0.0211 -0.1034 0.0000 4 Li :dyz 0.0201 0.0092 -0.2472 0.1000 -0.9732 1.0713 -0.0000 5 Li :dyz -0.0937 -0.1826 1.1366 -0.0085 0.7111 -0.5923 0.0000 6 Li :fxxy 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 0.6124 7 Li :fyyy 0.0158 -0.0563 0.0066 -0.1958 -0.1222 -0.1171 -0.2041 8 Li :fyzz 0.0183 -0.0535 -0.0422 -0.2126 0.4806 0.5294 0.0000 9 H :py 0.0009 0.0017 0.0075 -0.0047 0.0157 0.0248 0.0000 10 H :py 0.0029 0.0144 0.0312 0.0029 -0.1944 -0.1674 0.0000 11 H :dyz 0.0006 0.0009 -0.0107 0.0048 0.0046 0.0363 0.0000 Orbital 8 9 10 1 Li :py -5.7955 -2.1321 1.2181 2 Li :py 1.5540 1.2595 -0.6396 3 Li :py 2.6452 0.7859 -0.4648 4 Li :dyz 0.0731 -1.1552 0.3433 5 Li :dyz 0.0018 0.0877 -0.1997 6 Li :fxxy 0.4282 0.0839 -0.0437 7 Li :fyyy 0.4282 0.0839 -0.0437 8 Li :fyzz 0.4635 -0.6229 0.0305 9 H :py 0.0090 -0.1398 -0.3882 10 H :py -0.1131 1.9941 -0.0002 11 H :dyz 0.0041 -0.0085 0.9802 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2434 -1.2193 -0.7967 -0.1373 2 Li :dxy 1.1642 0.7852 0.4562 0.0399 3 Li :fxyz -0.0468 0.5530 -0.8356 -0.1878 4 H :dxy 0.0028 -0.0073 0.0147 1.0266 Total CPU time used in SIRIUS : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:25:59 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4280 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -8.0062110759650142 Iter. 1: Coupled cluster CC2 energy : -8.0062084230078145 Iter. 2: Coupled cluster CC2 energy : -8.0062844483886053 Iter. 3: Coupled cluster CC2 energy : -8.0062879350859877 Iter. 4: Coupled cluster CC2 energy : -8.0062866264946688 Iter. 5: Coupled cluster CC2 energy : -8.0062870999713756 Iter. 6: Coupled cluster CC2 energy : -8.0062871506740709 Iter. 7: Coupled cluster CC2 energy : -8.0062871403543259 Iter. 8: Coupled cluster CC2 energy : -8.0062871414429484 CC2 energy converged to within 0.10D-07 is -8.006287141443 Final 2-norm of the CC vector function: 1.51615711D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9782443111 Total MP2 energy: -8.0062110760 Total CC2 energy: -8.0062871414 +--------------------------------------------+ ! 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: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1518647714 4.1324506414 2 0.2465141196 6.7079904216 3 0.2675580219 7.2806241326 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.854422370082658 @@ 1 2 -7.759773021844414 @@ 1 3 -7.738729119533104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1453 % Double Excitation Contribution : 3.8547 % ||T1||/||T2|| : 4.9943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.902857 | | 1 1 | 2 1 | 2 | | -0.200847 | | 1 1 | 3 1 | 3 | | -0.300159 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.082160 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.102520 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.075612 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.057564 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.065972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4332 % Double Excitation Contribution : 3.5668 % ||T1||/||T2|| : 5.1996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.887538 | | 1 1 | 3 1 | 3 | | -0.399321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.055355 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.092638 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.060315 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.055163 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.070371 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.057746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196401 Printed all double excitations greater than 0.037772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9151 % Double Excitation Contribution : 4.0849 % ||T1||/||T2|| : 4.8456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.368366 | | 1 1 | 2 1 | 2 | | 0.338528 | | 1 1 | 3 1 | 3 | | 0.823527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.042303 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.087996 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.082285 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068955 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.060666 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.064751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195872 Printed all double excitations greater than 0.040423 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1334864352 3.6323506759 2 0.2221329529 6.0445451267 3 0.2659992081 7.2382066520 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.872800706210132 @@ 1 2 -7.784154188557063 @@ 1 3 -7.740287933310518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4974 % Double Excitation Contribution (+/-): 0.0000 % / 0.5026 % ||T1||/||T2|| : 14.0696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.856613 | | 1 1 | 2 1 | 2 | | -0.358334 | | 1 1 | 3 1 | 3 | | -0.232219 | | 1 1 | 4 1 | 4 | | -0.223075 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.027886 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.029955 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024864 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.014193 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3264 % Double Excitation Contribution (+/-): 0.0000 % / 0.6736 % ||T1||/||T2|| : 12.1431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.283003 | | 1 1 | 2 1 | 2 | | 0.791054 | | 1 1 | 3 1 | 3 | | -0.430143 | | 1 1 | 6 1 | 6 | | -0.236010 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045916 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018045 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020824 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.024228 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9851 % Double Excitation Contribution (+/-): 0.0000 % / 1.0149 % ||T1||/||T2|| : 9.8756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.404451 | | 1 1 | 2 1 | 2 | | 0.273015 | | 1 1 | 3 1 | 3 | | 0.822879 | | 1 1 | 4 1 | 4 | | 0.222761 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042910 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030220 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025604 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021424 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.042132 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.033174 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.027230 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.031233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020149 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1876493328 5.1061980920 2 0.2729406453 7.4270927656 3 0.3511640195 9.5556590550 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.818637808627663 @@ 2 2 -7.733346496147970 @@ 2 3 -7.655123121955078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5112 % Double Excitation Contribution : 4.4888 % ||T1||/||T2|| : 4.6128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.829184 | | 2 1 | 2 1 | 2 | | 0.491253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.081056 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.089631 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.074958 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.059857 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064660 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.049329 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044115 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4271 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 | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.510362 | | 2 1 | 2 1 | 2 | | 0.808819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.050207 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.069006 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.046763 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.071273 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.077773 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073016 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.054240 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.067447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195649 Printed all double excitations greater than 0.041490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2162 % Double Excitation Contribution : 3.7838 % ||T1||/||T2|| : 5.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.966764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.062426 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084334 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.067171 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.079658 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.042764 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.069273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038904 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1686351481 4.5887958060 2 0.2642317205 7.1901108659 3 0.3294035702 8.9635271085 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.837651993353280 @@ 2 2 -7.742055420982577 @@ 2 3 -7.676883571255976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4427 % Double Excitation Contribution (+/-): 0.0000 % / 0.5573 % ||T1||/||T2|| : 13.3576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.746405 | | 2 1 | 2 1 | 2 | | 0.573516 | | 2 1 | 3 1 | 3 | | 0.279950 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.025047 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031781 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024335 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.023996 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026083 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016057 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0199 % Double Excitation Contribution (+/-): 0.0000 % / 0.9801 % ||T1||/||T2|| : 10.0516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.648790 | | 2 1 | 2 1 | 2 | | 0.687526 | | 2 1 | 3 1 | 3 | | 0.222396 | | 2 1 | 4 1 | 4 | | -0.200514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032480 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040527 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029421 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.029458 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027289 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.026730 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032239 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.022599 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.021632 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.022670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2670 % Double Excitation Contribution (+/-): 0.0000 % / 0.7330 % ||T1||/||T2|| : 11.6374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.355139 | | 2 1 | 3 1 | 3 | | 0.916450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.021504 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019180 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017677 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033469 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035947 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.028990 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.022524 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017123 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1876493328 5.1061980920 2 0.2729406453 7.4270927656 3 0.3511640195 9.5556590550 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.818637808627662 @@ 3 2 -7.733346496147969 @@ 3 3 -7.655123121955079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5112 % Double Excitation Contribution : 4.4888 % ||T1||/||T2|| : 4.6128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.829184 | | 3 1 | 2 1 | 2 | | 0.491253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.081056 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.089631 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.074958 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.059857 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.064660 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.049329 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044115 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.051881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4271 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 | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.510362 | | 3 1 | 2 1 | 2 | | 0.808819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.050207 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.069006 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.046763 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.071273 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.077773 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.073016 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.054240 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.067447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195649 Printed all double excitations greater than 0.041490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2162 % Double Excitation Contribution : 3.7838 % ||T1||/||T2|| : 5.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.966764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.062426 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.084334 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.067171 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.079658 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.042764 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.069273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038904 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1686351481 4.5887958060 2 0.2642317205 7.1901108659 3 0.3294035702 8.9635271085 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.837651993353280 @@ 3 2 -7.742055420982576 @@ 3 3 -7.676883571255976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4427 % Double Excitation Contribution (+/-): 0.0000 % / 0.5573 % ||T1||/||T2|| : 13.3576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.746405 | | 3 1 | 2 1 | 2 | | 0.573516 | | 3 1 | 3 1 | 3 | | 0.279950 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.025047 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031781 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024335 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.023996 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.026083 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016057 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.017447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0199 % Double Excitation Contribution (+/-): 0.0000 % / 0.9801 % ||T1||/||T2|| : 10.0516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.648790 | | 3 1 | 2 1 | 2 | | 0.687526 | | 3 1 | 3 1 | 3 | | 0.222396 | | 3 1 | 4 1 | 4 | | -0.200514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032480 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040527 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029421 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.029458 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027289 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.026730 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032239 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.022599 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.021632 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.022670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2670 % Double Excitation Contribution (+/-): 0.0000 % / 0.7330 % ||T1||/||T2|| : 11.6374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.355139 | | 3 1 | 3 1 | 3 | | 0.916450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.021504 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.019180 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017677 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033469 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.035947 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.028990 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.022524 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.029493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017123 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3460925494 9.4176573336 2 0.6967860303 18.9605123839 3 0.7811123836 21.2551491812 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.660194592056747 @@ 4 2 -7.309501111095567 @@ 4 3 -7.225174757847904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5755 % Double Excitation Contribution : 4.4245 % ||T1||/||T2|| : 4.6477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.974392 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.085001 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.094478 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.087748 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.065725 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.072573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.195525 Printed all double excitations greater than 0.042069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0629 % Double Excitation Contribution : 99.9371 % ||T1||/||T2|| : 0.0251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.024613 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005016 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.5513 % Double Excitation Contribution : 63.4487 % ||T1||/||T2|| : 0.7590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.431307 | | 4 1 | 3 1 | 3 | | 0.417251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.548801 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.548806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.120915 Printed all double excitations greater than 0.159309 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3466514186 9.4328649396 2 0.6965608895 18.9543859899 3 0.7844144010 21.3450016446 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.659635722800339 @@ 4 2 -7.309726251940289 @@ 4 3 -7.221872740474730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2207 % Double Excitation Contribution (+/-): 0.0000 % / 0.7793 % ||T1||/||T2|| : 11.2839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.991894 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.035978 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.042814 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.035525 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.032178 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.036381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9544 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 1 1 | 1 1 | (-) 1 | 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 : 21.3450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.2594 % Double Excitation Contribution (+/-): 0.0000 % / 50.7406 % ||T1||/||T2|| : 0.9853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.455236 | | 4 1 | 3 1 | 3 | | 0.532196 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.501838 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.501851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.140370 Printed all double excitations greater than 0.142465 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0062871414429484 Iter. 1: Coupled cluster CCSD energy : -8.0117006540552413 Iter. 2: Coupled cluster CCSD energy : -8.0143230366680669 Iter. 3: Coupled cluster CCSD energy : -8.0143906815033912 Iter. 4: Coupled cluster CCSD energy : -8.0144287003353050 Iter. 5: Coupled cluster CCSD energy : -8.0144276866333524 Iter. 6: Coupled cluster CCSD energy : -8.0144279148035231 Iter. 7: Coupled cluster CCSD energy : -8.0144295802778327 Iter. 8: Coupled cluster CCSD energy : -8.0144300012013989 Iter. 9: Coupled cluster CCSD energy : -8.0144298991214242 Iter. 10: Coupled cluster CCSD energy : -8.0144298557772942 Iter. 11: Coupled cluster CCSD energy : -8.0144298486848857 CCSD energy converged to within 0.10D-07 is -8.014429848685 Final 2-norm of the CC vector function: 6.70651262D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9782443111 Total RSTAR energy: -8.0062871414 Total CCSD energy: -8.0144298487 +--------------------------------------------+ ! 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: 417 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 0.1433338163 3.9003115469 2 0.2386558502 6.4941560346 3 0.2618414713 7.1250688782 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.871096032339327 @@ 1 2 -7.775773998453242 @@ 1 3 -7.752588377364448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2307 % Double Excitation Contribution : 8.7693 % ||T1||/||T2|| : 3.2254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.874482 | | 1 1 | 2 1 | 2 | | -0.207382 | | 1 1 | 3 1 | 3 | | -0.295749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.097857 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139729 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.119228 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099997 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.118915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0045 % Double Excitation Contribution : 7.9955 % ||T1||/||T2|| : 3.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.857476 | | 1 1 | 3 1 | 3 | | -0.405746 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079684 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117560 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065206 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090733 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.117163 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.106477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.191838 Printed all double excitations greater than 0.056553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0684 % Double Excitation Contribution : 7.9316 % ||T1||/||T2|| : 3.4070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.375987 | | 1 1 | 2 1 | 2 | | 0.340269 | | 1 1 | 3 1 | 3 | | 0.795087 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.094183 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105872 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.097232 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.091915 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.109560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191905 Printed all double excitations greater than 0.056326 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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 0.1305708267 3.5530129318 2 0.2187498462 5.9524861119 3 0.2603469124 7.0843998615 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.883859021991004 @@ 1 2 -7.795680002444132 @@ 1 3 -7.754082936274990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7502 % Double Excitation Contribution (+/-): 0.0000 % / 1.2498 % ||T1||/||T2|| : 8.8891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.863516 | | 1 1 | 2 1 | 2 | | -0.335248 | | 1 1 | 3 1 | 3 | | -0.248627 | | 1 1 | 4 1 | 4 | | -0.208679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038949 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042172 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.041709 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.054676 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4617 % Double Excitation Contribution (+/-): 0.0000 % / 1.5383 % ||T1||/||T2|| : 8.0005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.228698 | | 1 1 | 2 1 | 2 | | 0.804900 | | 1 1 | 3 1 | 3 | | -0.432806 | | 1 1 | 6 1 | 6 | | -0.231228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058837 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024845 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024879 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034875 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034902 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046385 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.027487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8950 % Double Excitation Contribution (+/-): 0.0000 % / 2.1050 % ||T1||/||T2|| : 6.8195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.408292 | | 1 1 | 2 1 | 2 | | 0.293052 | | 1 1 | 3 1 | 3 | | 0.811466 | | 1 1 | 4 1 | 4 | | 0.209097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046601 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042180 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034068 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030211 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030820 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.054614 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.048704 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.045572 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.054266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029018 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1793326316 4.8798891387 2 0.2664684316 7.2509748720 3 0.3420685740 9.3081593938 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.835097217125768 @@ 2 2 -7.747961417088611 @@ 2 3 -7.672361274666688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8187 % Double Excitation Contribution : 9.1813 % ||T1||/||T2|| : 3.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.797716 | | 2 1 | 2 1 | 2 | | 0.492673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5302 % Double Excitation Contribution : 8.4698 % ||T1||/||T2|| : 3.2873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.520480 | | 2 1 | 2 1 | 2 | | 0.775996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191343 Printed all double excitations greater than 0.058206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3143 % Double Excitation Contribution : 8.6857 % ||T1||/||T2|| : 3.2424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.938180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094932 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.129564 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107781 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.126829 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.125169 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.060963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191117 Printed all double excitations greater than 0.058943 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1635087783 4.4493001868 2 0.2591655715 7.0522539400 3 0.3231120986 8.7923274579 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.850921070431204 @@ 2 2 -7.755264277186861 @@ 2 3 -7.691317750083202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution (+/-): 0.0000 % / 1.6291 % ||T1||/||T2|| : 7.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.747551 | | 2 1 | 2 1 | 2 | | 0.570235 | | 2 1 | 3 1 | 3 | | 0.267775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9758 % Double Excitation Contribution (+/-): 0.0000 % / 2.0242 % ||T1||/||T2|| : 6.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.637572 | | 2 1 | 2 1 | 2 | | 0.694144 | | 2 1 | 3 1 | 3 | | 0.208712 | | 2 1 | 4 1 | 4 | | -0.203835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1132 % Double Excitation Contribution (+/-): 0.0000 % / 1.8868 % ||T1||/||T2|| : 7.2111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.326882 | | 2 1 | 3 1 | 3 | | 0.920886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028276 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051169 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.056300 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047484 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.043199 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198104 Printed all double excitations greater than 0.027472 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1793326316 4.8798891387 2 0.2664684316 7.2509748720 3 0.3420685740 9.3081593938 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.835097217125768 @@ 3 2 -7.747961417088614 @@ 3 3 -7.672361274666689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8187 % Double Excitation Contribution : 9.1813 % ||T1||/||T2|| : 3.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.797716 | | 3 1 | 2 1 | 2 | | 0.492673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5302 % Double Excitation Contribution : 8.4698 % ||T1||/||T2|| : 3.2873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.520480 | | 3 1 | 2 1 | 2 | | 0.775996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191343 Printed all double excitations greater than 0.058206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3143 % Double Excitation Contribution : 8.6857 % ||T1||/||T2|| : 3.2424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.938180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094932 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.129564 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107781 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.126829 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.125169 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.060963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191117 Printed all double excitations greater than 0.058943 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1635087783 4.4493001868 2 0.2591655715 7.0522539400 3 0.3231120986 8.7923274579 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.850921070431205 @@ 3 2 -7.755264277186861 @@ 3 3 -7.691317750083202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution (+/-): 0.0000 % / 1.6291 % ||T1||/||T2|| : 7.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.747551 | | 3 1 | 2 1 | 2 | | 0.570235 | | 3 1 | 3 1 | 3 | | 0.267775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9758 % Double Excitation Contribution (+/-): 0.0000 % / 2.0242 % ||T1||/||T2|| : 6.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.637572 | | 3 1 | 2 1 | 2 | | 0.694144 | | 3 1 | 3 1 | 3 | | 0.208712 | | 3 1 | 4 1 | 4 | | -0.203835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1132 % Double Excitation Contribution (+/-): 0.0000 % / 1.8868 % ||T1||/||T2|| : 7.2111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.326882 | | 3 1 | 3 1 | 3 | | 0.920886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028276 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051169 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.056300 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047484 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.043199 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198104 Printed all double excitations greater than 0.027472 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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 0.3382972020 9.2055351410 2 0.5858818398 15.9426558456 3 0.7076451750 19.2560047417 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.676132646677154 @@ 4 2 -7.428548008841428 @@ 4 3 -7.306784673669820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0868 % Double Excitation Contribution : 8.9132 % ||T1||/||T2|| : 3.1968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106372 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.128082 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.115220 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.109737 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.127434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.190879 Printed all double excitations greater than 0.059710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8854 % Double Excitation Contribution : 98.1146 % ||T1||/||T2|| : 0.1386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.041209 | | 4 1 | 3 1 | 3 | | -0.128703 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.356353 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371370 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266715 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371370 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.332583 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.250721 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.266715 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.250721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8943 Printed all single excitations greater than 0.027462 Printed all double excitations greater than 0.198106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5757 % Double Excitation Contribution : 94.4243 % ||T1||/||T2|| : 0.2430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.082189 | | 4 1 | 3 1 | 3 | | 0.218545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.505363 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.474591 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.272625 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.272624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8269 Printed all single excitations greater than 0.047226 Printed all double excitations greater than 0.194344 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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 0.3381875050 9.2025501342 2 0.5781136062 15.7312714542 3 0.6913023005 18.8112925042 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.676242343660426 @@ 4 2 -7.436316242524098 @@ 4 3 -7.323127548183078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8931 % Double Excitation Contribution (+/-): 0.0000 % / 2.1069 % ||T1||/||T2|| : 6.8163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985298 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054115 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065426 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.057964 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.056243 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.065894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7313 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 1 1 | 1 1 | (-) 1 | -0.358887 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376626 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.277899 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376626 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.347155 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.267316 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.277899 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.267316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9113 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 : 18.8113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6982 % Double Excitation Contribution (+/-): 0.0000 % / 99.3018 % ||T1||/||T2|| : 0.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.019301 | | 4 1 | 2 1 | 2 | | 0.058087 | | 4 1 | 3 1 | 3 | | 0.056860 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.514767 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.341921 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.264033 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.514767 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.341921 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.264033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.016712 Printed all double excitations greater than 0.199301 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -8.0144298486848857 Iter. 1: Coupled cluster CC3 energy : -8.0144298558067231 CC3 energy converged to within 0.10D-07 is -8.014429855807 Final 2-norm of the CC vector function: 2.19829057D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9782443111 Total RSTAR energy: -8.0144298487 Total CC3 energy: -8.0144298558 +--------------------------------------------+ ! 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: 417 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= 0.261841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1433338267 3.9003118288 2 0.2386558493 6.4941560093 3 0.2618414742 7.1250689573 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.871096029101459 @@ 1 2 -7.775774006506785 @@ 1 3 -7.752588381581278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2307 % Double Excitation Contribution : 8.7693 % ||T1||/||T2|| : 3.2254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.874482 | | 1 1 | 2 1 | 2 | | -0.207382 | | 1 1 | 3 1 | 3 | | -0.295749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.097857 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139729 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.119228 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099997 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.118915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0045 % Double Excitation Contribution : 7.9955 % ||T1||/||T2|| : 3.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.857476 | | 1 1 | 3 1 | 3 | | -0.405746 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079684 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117560 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065206 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090733 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.117163 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.106477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.191838 Printed all double excitations greater than 0.056553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0684 % Double Excitation Contribution : 7.9316 % ||T1||/||T2|| : 3.4070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.375987 | | 1 1 | 2 1 | 2 | | 0.340269 | | 1 1 | 3 1 | 3 | | 0.795087 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.094183 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105872 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.097232 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.091915 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.109560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191905 Printed all double excitations greater than 0.056326 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= 0.261841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143334 3.900312 2 0.238656 6.494156 3 0.261841 7.125069 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 -7.752588381581279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2307 % Double Excitation Contribution : 8.7693 % ||T1||/||T2|| : 3.2254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.874482 | | 1 1 | 2 1 | 2 | | -0.207382 | | 1 1 | 3 1 | 3 | | -0.295749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.097857 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139729 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.119228 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099997 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.118915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0045 % Double Excitation Contribution : 7.9955 % ||T1||/||T2|| : 3.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.857476 | | 1 1 | 3 1 | 3 | | -0.405746 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079684 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117560 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065206 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090733 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.117163 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.106477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.191838 Printed all double excitations greater than 0.056553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0684 % Double Excitation Contribution : 7.9316 % ||T1||/||T2|| : 3.4070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.375987 | | 1 1 | 2 1 | 2 | | 0.340269 | | 1 1 | 3 1 | 3 | | 0.795087 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.094183 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105872 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.097232 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.091915 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.109560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191905 Printed all double excitations greater than 0.056326 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= 0.238656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143334 3.900312 2 0.238656 6.494156 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 -7.775774006506785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2307 % Double Excitation Contribution : 8.7693 % ||T1||/||T2|| : 3.2254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.874482 | | 1 1 | 2 1 | 2 | | -0.207382 | | 1 1 | 3 1 | 3 | | -0.295749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.097857 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139729 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.119228 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099997 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.118915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0045 % Double Excitation Contribution : 7.9955 % ||T1||/||T2|| : 3.3922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.857476 | | 1 1 | 3 1 | 3 | | -0.405746 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.079684 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117560 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.065206 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090733 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.117163 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.106477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.191838 Printed all double excitations greater than 0.056553 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143334 3.900312 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.871096029101459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2307 % Double Excitation Contribution : 8.7693 % ||T1||/||T2|| : 3.2254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.874482 | | 1 1 | 2 1 | 2 | | -0.207382 | | 1 1 | 3 1 | 3 | | -0.295749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.097857 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139729 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.119228 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099997 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.118915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059226 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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= 0.260347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1305708224 3.5530128148 2 0.2187498552 5.9524863567 3 0.2603469157 7.0843999523 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.883859033410200 @@ 1 2 -7.795680000569006 @@ 1 3 -7.754082940059856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7502 % Double Excitation Contribution (+/-): 0.0000 % / 1.2498 % ||T1||/||T2|| : 8.8891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.863516 | | 1 1 | 2 1 | 2 | | -0.335248 | | 1 1 | 3 1 | 3 | | -0.248627 | | 1 1 | 4 1 | 4 | | -0.208679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038949 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042172 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.041709 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.054676 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4617 % Double Excitation Contribution (+/-): 0.0000 % / 1.5383 % ||T1||/||T2|| : 8.0005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.228698 | | 1 1 | 2 1 | 2 | | 0.804900 | | 1 1 | 3 1 | 3 | | -0.432806 | | 1 1 | 6 1 | 6 | | -0.231228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058837 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024845 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024879 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034875 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034902 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046385 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.027487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8950 % Double Excitation Contribution (+/-): 0.0000 % / 2.1050 % ||T1||/||T2|| : 6.8195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.408292 | | 1 1 | 2 1 | 2 | | 0.293052 | | 1 1 | 3 1 | 3 | | 0.811466 | | 1 1 | 4 1 | 4 | | 0.209097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046601 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042180 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034068 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030211 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030820 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.054614 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.048704 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.045572 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.054266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029018 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= 0.260347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130571 3.553013 2 0.218750 5.952486 3 0.260347 7.084400 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 -7.754082940059857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7502 % Double Excitation Contribution (+/-): 0.0000 % / 1.2498 % ||T1||/||T2|| : 8.8891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.863516 | | 1 1 | 2 1 | 2 | | -0.335248 | | 1 1 | 3 1 | 3 | | -0.248627 | | 1 1 | 4 1 | 4 | | -0.208679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038949 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042172 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.041709 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.054676 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4617 % Double Excitation Contribution (+/-): 0.0000 % / 1.5383 % ||T1||/||T2|| : 8.0005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.228698 | | 1 1 | 2 1 | 2 | | 0.804900 | | 1 1 | 3 1 | 3 | | -0.432806 | | 1 1 | 6 1 | 6 | | -0.231228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058837 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024845 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024879 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034875 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034902 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046385 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.027487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8950 % Double Excitation Contribution (+/-): 0.0000 % / 2.1050 % ||T1||/||T2|| : 6.8195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.408292 | | 1 1 | 2 1 | 2 | | 0.293052 | | 1 1 | 3 1 | 3 | | 0.811466 | | 1 1 | 4 1 | 4 | | 0.209097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046601 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.042180 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034068 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030211 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.030820 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.054614 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.048704 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.045572 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.054266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029018 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= 0.218750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130571 3.553013 2 0.218750 5.952486 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.795680000569006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7502 % Double Excitation Contribution (+/-): 0.0000 % / 1.2498 % ||T1||/||T2|| : 8.8891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.863516 | | 1 1 | 2 1 | 2 | | -0.335248 | | 1 1 | 3 1 | 3 | | -0.248627 | | 1 1 | 4 1 | 4 | | -0.208679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038949 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042172 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.041709 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.054676 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4617 % Double Excitation Contribution (+/-): 0.0000 % / 1.5383 % ||T1||/||T2|| : 8.0005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.228698 | | 1 1 | 2 1 | 2 | | 0.804900 | | 1 1 | 3 1 | 3 | | -0.432806 | | 1 1 | 6 1 | 6 | | -0.231228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058837 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024845 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024879 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034875 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.034902 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.046385 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.027487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024806 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130571 3.553013 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.883859033410200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7502 % Double Excitation Contribution (+/-): 0.0000 % / 1.2498 % ||T1||/||T2|| : 8.8891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.863516 | | 1 1 | 2 1 | 2 | | -0.335248 | | 1 1 | 3 1 | 3 | | -0.248627 | | 1 1 | 4 1 | 4 | | -0.208679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038949 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.042172 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.041709 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.054676 | | 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.022944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022358 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.342069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1793326338 4.8798891994 2 0.2664684337 7.2509749301 3 0.3420685753 9.3081594281 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.835097222016794 @@ 2 2 -7.747961422074046 @@ 2 3 -7.672361280527112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8187 % Double Excitation Contribution : 9.1813 % ||T1||/||T2|| : 3.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.797716 | | 2 1 | 2 1 | 2 | | 0.492673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5302 % Double Excitation Contribution : 8.4698 % ||T1||/||T2|| : 3.2873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.520480 | | 2 1 | 2 1 | 2 | | 0.775996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191343 Printed all double excitations greater than 0.058206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3143 % Double Excitation Contribution : 8.6857 % ||T1||/||T2|| : 3.2424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.938180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094932 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.129564 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107781 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.126829 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.125169 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.060963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191117 Printed all double excitations greater than 0.058943 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= 0.342069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179333 4.879889 2 0.266468 7.250975 3 0.342069 9.308159 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 -7.672361280527112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8187 % Double Excitation Contribution : 9.1813 % ||T1||/||T2|| : 3.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.797716 | | 2 1 | 2 1 | 2 | | 0.492673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5302 % Double Excitation Contribution : 8.4698 % ||T1||/||T2|| : 3.2873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.520480 | | 2 1 | 2 1 | 2 | | 0.775996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191343 Printed all double excitations greater than 0.058206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3143 % Double Excitation Contribution : 8.6857 % ||T1||/||T2|| : 3.2424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.938180 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094932 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.129564 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107781 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.126829 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.125169 | | 2 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.060963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191117 Printed all double excitations greater than 0.058943 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= 0.266468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179333 4.879889 2 0.266468 7.250975 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.747961422074046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8187 % Double Excitation Contribution : 9.1813 % ||T1||/||T2|| : 3.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.797716 | | 2 1 | 2 1 | 2 | | 0.492673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5302 % Double Excitation Contribution : 8.4698 % ||T1||/||T2|| : 3.2873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.520480 | | 2 1 | 2 1 | 2 | | 0.775996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191343 Printed all double excitations greater than 0.058206 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179333 4.879889 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.835097222016795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8187 % Double Excitation Contribution : 9.1813 % ||T1||/||T2|| : 3.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.797716 | | 2 1 | 2 1 | 2 | | 0.492673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060601 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.323112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1635087820 4.4493002875 2 0.2591655748 7.0522540292 3 0.3231121037 8.7923275956 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.850921073852176 @@ 2 2 -7.755264281031790 @@ 2 3 -7.691317752147714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution (+/-): 0.0000 % / 1.6291 % ||T1||/||T2|| : 7.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.747551 | | 2 1 | 2 1 | 2 | | 0.570235 | | 2 1 | 3 1 | 3 | | 0.267775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9758 % Double Excitation Contribution (+/-): 0.0000 % / 2.0242 % ||T1||/||T2|| : 6.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.637572 | | 2 1 | 2 1 | 2 | | 0.694144 | | 2 1 | 3 1 | 3 | | 0.208712 | | 2 1 | 4 1 | 4 | | -0.203835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1132 % Double Excitation Contribution (+/-): 0.0000 % / 1.8868 % ||T1||/||T2|| : 7.2111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.326882 | | 2 1 | 3 1 | 3 | | 0.920886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028276 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051169 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.056300 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047484 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.043199 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198104 Printed all double excitations greater than 0.027472 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= 0.323112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163509 4.449300 2 0.259166 7.052254 3 0.323112 8.792328 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 -7.691317752147714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution (+/-): 0.0000 % / 1.6291 % ||T1||/||T2|| : 7.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.747551 | | 2 1 | 2 1 | 2 | | 0.570235 | | 2 1 | 3 1 | 3 | | 0.267775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9758 % Double Excitation Contribution (+/-): 0.0000 % / 2.0242 % ||T1||/||T2|| : 6.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.637572 | | 2 1 | 2 1 | 2 | | 0.694144 | | 2 1 | 3 1 | 3 | | 0.208712 | | 2 1 | 4 1 | 4 | | -0.203835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1132 % Double Excitation Contribution (+/-): 0.0000 % / 1.8868 % ||T1||/||T2|| : 7.2111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | -0.326882 | | 2 1 | 3 1 | 3 | | 0.920886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028276 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051169 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.056300 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047484 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.043199 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198104 Printed all double excitations greater than 0.027472 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= 0.259166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163509 4.449300 2 0.259166 7.052254 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.755264281031790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution (+/-): 0.0000 % / 1.6291 % ||T1||/||T2|| : 7.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.747551 | | 2 1 | 2 1 | 2 | | 0.570235 | | 2 1 | 3 1 | 3 | | 0.267775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9758 % Double Excitation Contribution (+/-): 0.0000 % / 2.0242 % ||T1||/||T2|| : 6.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | -0.637572 | | 2 1 | 2 1 | 2 | | 0.694144 | | 2 1 | 3 1 | 3 | | 0.208712 | | 2 1 | 4 1 | 4 | | -0.203835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028455 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163509 4.449300 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.850921073852176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution (+/-): 0.0000 % / 1.6291 % ||T1||/||T2|| : 7.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.747551 | | 2 1 | 2 1 | 2 | | 0.570235 | | 2 1 | 3 1 | 3 | | 0.267775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.342069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1793326338 4.8798891994 2 0.2664684337 7.2509749301 3 0.3420685753 9.3081594281 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.835097222016794 @@ 3 2 -7.747961422074048 @@ 3 3 -7.672361280527113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8187 % Double Excitation Contribution : 9.1813 % ||T1||/||T2|| : 3.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.797716 | | 3 1 | 2 1 | 2 | | 0.492673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5302 % Double Excitation Contribution : 8.4698 % ||T1||/||T2|| : 3.2873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.520480 | | 3 1 | 2 1 | 2 | | 0.775996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191343 Printed all double excitations greater than 0.058206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3143 % Double Excitation Contribution : 8.6857 % ||T1||/||T2|| : 3.2424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.938180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094932 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.129564 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107781 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.126829 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.125169 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.060963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191117 Printed all double excitations greater than 0.058943 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= 0.342069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179333 4.879889 2 0.266468 7.250975 3 0.342069 9.308159 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 -7.672361280527112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8187 % Double Excitation Contribution : 9.1813 % ||T1||/||T2|| : 3.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.797716 | | 3 1 | 2 1 | 2 | | 0.492673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5302 % Double Excitation Contribution : 8.4698 % ||T1||/||T2|| : 3.2873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.520480 | | 3 1 | 2 1 | 2 | | 0.775996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191343 Printed all double excitations greater than 0.058206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3143 % Double Excitation Contribution : 8.6857 % ||T1||/||T2|| : 3.2424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.938180 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.094932 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.129564 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.107781 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.126829 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.125169 | | 3 1 1 1 | 1 6 1 1 | 1 6 | 56 | 0.060963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191117 Printed all double excitations greater than 0.058943 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= 0.266468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179333 4.879889 2 0.266468 7.250975 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.747961422074048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8187 % Double Excitation Contribution : 9.1813 % ||T1||/||T2|| : 3.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.797716 | | 3 1 | 2 1 | 2 | | 0.492673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5302 % Double Excitation Contribution : 8.4698 % ||T1||/||T2|| : 3.2873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.520480 | | 3 1 | 2 1 | 2 | | 0.775996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.075378 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | 0.068042 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.067425 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.090398 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.102153 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.101622 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.086626 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.108765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191343 Printed all double excitations greater than 0.058206 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179333 4.879889 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.835097222016794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8187 % Double Excitation Contribution : 9.1813 % ||T1||/||T2|| : 3.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.797716 | | 3 1 | 2 1 | 2 | | 0.492673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094758 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112167 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.100937 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.094974 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.110054 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.065182 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.070017 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.072648 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190598 Printed all double excitations greater than 0.060601 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.323112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1635087820 4.4493002875 2 0.2591655748 7.0522540292 3 0.3231121037 8.7923275956 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.850921073852175 @@ 3 2 -7.755264281031792 @@ 3 3 -7.691317752147714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution (+/-): 0.0000 % / 1.6291 % ||T1||/||T2|| : 7.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.747551 | | 3 1 | 2 1 | 2 | | 0.570235 | | 3 1 | 3 1 | 3 | | 0.267775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9758 % Double Excitation Contribution (+/-): 0.0000 % / 2.0242 % ||T1||/||T2|| : 6.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.637572 | | 3 1 | 2 1 | 2 | | 0.694144 | | 3 1 | 3 1 | 3 | | 0.208712 | | 3 1 | 4 1 | 4 | | -0.203835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1132 % Double Excitation Contribution (+/-): 0.0000 % / 1.8868 % ||T1||/||T2|| : 7.2111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.326882 | | 3 1 | 3 1 | 3 | | 0.920886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028276 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051169 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.056300 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047484 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.043199 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198104 Printed all double excitations greater than 0.027472 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= 0.323112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163509 4.449300 2 0.259166 7.052254 3 0.323112 8.792328 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 -7.691317752147714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution (+/-): 0.0000 % / 1.6291 % ||T1||/||T2|| : 7.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.747551 | | 3 1 | 2 1 | 2 | | 0.570235 | | 3 1 | 3 1 | 3 | | 0.267775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9758 % Double Excitation Contribution (+/-): 0.0000 % / 2.0242 % ||T1||/||T2|| : 6.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.637572 | | 3 1 | 2 1 | 2 | | 0.694144 | | 3 1 | 3 1 | 3 | | 0.208712 | | 3 1 | 4 1 | 4 | | -0.203835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1132 % Double Excitation Contribution (+/-): 0.0000 % / 1.8868 % ||T1||/||T2|| : 7.2111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | -0.326882 | | 3 1 | 3 1 | 3 | | 0.920886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.028276 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051169 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.056300 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047484 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.043199 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.053856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198104 Printed all double excitations greater than 0.027472 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= 0.259166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163509 4.449300 2 0.259166 7.052254 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.755264281031792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution (+/-): 0.0000 % / 1.6291 % ||T1||/||T2|| : 7.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.747551 | | 3 1 | 2 1 | 2 | | 0.570235 | | 3 1 | 3 1 | 3 | | 0.267775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9758 % Double Excitation Contribution (+/-): 0.0000 % / 2.0242 % ||T1||/||T2|| : 6.9572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | -0.637572 | | 3 1 | 2 1 | 2 | | 0.694144 | | 3 1 | 3 1 | 3 | | 0.208712 | | 3 1 | 4 1 | 4 | | -0.203835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036573 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046117 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038826 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.042328 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.045615 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036475 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.044695 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.037000 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.036477 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.041980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028455 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163509 4.449300 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.850921073852175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution (+/-): 0.0000 % / 1.6291 % ||T1||/||T2|| : 7.7708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.747551 | | 3 1 | 2 1 | 2 | | 0.570235 | | 3 1 | 3 1 | 3 | | 0.267775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037872 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046941 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040332 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.040652 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.047217 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.025863 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.031274 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.028604 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.025768 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.033118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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= 0.707645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3382972041 9.2055351969 2 0.5858818469 15.9426560374 3 0.7076451819 19.2560049285 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.676132651744696 @@ 4 2 -7.428548008917303 @@ 4 3 -7.306784673925389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0868 % Double Excitation Contribution : 8.9132 % ||T1||/||T2|| : 3.1968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106372 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.128082 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.115220 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.109737 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.127434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.190879 Printed all double excitations greater than 0.059710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8854 % Double Excitation Contribution : 98.1146 % ||T1||/||T2|| : 0.1386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.041209 | | 4 1 | 3 1 | 3 | | -0.128703 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.356353 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371370 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266715 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371370 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.332583 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.250721 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.266715 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.250721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8943 Printed all single excitations greater than 0.027462 Printed all double excitations greater than 0.198106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5757 % Double Excitation Contribution : 94.4243 % ||T1||/||T2|| : 0.2430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.082189 | | 4 1 | 3 1 | 3 | | 0.218545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.505363 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.474591 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.272625 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.272624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8269 Printed all single excitations greater than 0.047226 Printed all double excitations greater than 0.194344 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= 0.707645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338297 9.205535 2 0.585882 15.942656 3 0.707645 19.256005 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.306784673925390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0868 % Double Excitation Contribution : 8.9132 % ||T1||/||T2|| : 3.1968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106372 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.128082 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.115220 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.109737 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.127434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.190879 Printed all double excitations greater than 0.059710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8854 % Double Excitation Contribution : 98.1146 % ||T1||/||T2|| : 0.1386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.041209 | | 4 1 | 3 1 | 3 | | -0.128703 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.356353 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371370 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266715 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371370 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.332583 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.250721 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.266715 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.250721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8943 Printed all single excitations greater than 0.027462 Printed all double excitations greater than 0.198106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5757 % Double Excitation Contribution : 94.4243 % ||T1||/||T2|| : 0.2430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.082189 | | 4 1 | 3 1 | 3 | | 0.218545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.505363 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.474591 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.272625 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.272624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8269 Printed all single excitations greater than 0.047226 Printed all double excitations greater than 0.194344 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= 0.585882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338297 9.205535 2 0.585882 15.942656 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.428548008917303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0868 % Double Excitation Contribution : 8.9132 % ||T1||/||T2|| : 3.1968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106372 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.128082 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.115220 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.109737 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.127434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.190879 Printed all double excitations greater than 0.059710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8854 % Double Excitation Contribution : 98.1146 % ||T1||/||T2|| : 0.1386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.041209 | | 4 1 | 3 1 | 3 | | -0.128703 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.356353 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371370 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266715 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371370 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.332583 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.250721 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.266715 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.250721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8943 Printed all single excitations greater than 0.027462 Printed all double excitations greater than 0.198106 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338297 9.205535 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.676132651744696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0868 % Double Excitation Contribution : 8.9132 % ||T1||/||T2|| : 3.1968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.950846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.106372 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.128082 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.115220 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.109737 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.127434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.190879 Printed all double excitations greater than 0.059710 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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= 0.691302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3381875089 9.2025502406 2 0.5781136133 15.7312716480 3 0.6913023076 18.8112926980 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.676242346873027 @@ 4 2 -7.436316242524126 @@ 4 3 -7.323127548181817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8931 % Double Excitation Contribution (+/-): 0.0000 % / 2.1069 % ||T1||/||T2|| : 6.8163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985298 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054115 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065426 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.057964 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.056243 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.065894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7313 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 1 1 | 1 1 | (-) 1 | -0.358887 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376626 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.277899 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376626 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.347155 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.267316 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.277899 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.267316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9113 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 : 18.8113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6982 % Double Excitation Contribution (+/-): 0.0000 % / 99.3018 % ||T1||/||T2|| : 0.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.019301 | | 4 1 | 2 1 | 2 | | 0.058087 | | 4 1 | 3 1 | 3 | | 0.056860 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.514767 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.341921 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.264033 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.514767 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.341921 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.264033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.016712 Printed all double excitations greater than 0.199301 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= 0.691302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338188 9.202550 2 0.578114 15.731272 3 0.691302 18.811293 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.323127548181817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8931 % Double Excitation Contribution (+/-): 0.0000 % / 2.1069 % ||T1||/||T2|| : 6.8163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985298 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054115 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065426 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.057964 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.056243 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.065894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7313 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 1 1 | 1 1 | (-) 1 | -0.358887 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376626 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.277899 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376626 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.347155 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.267316 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.277899 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.267316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9113 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 : 18.8113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6982 % Double Excitation Contribution (+/-): 0.0000 % / 99.3018 % ||T1||/||T2|| : 0.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.019301 | | 4 1 | 2 1 | 2 | | 0.058087 | | 4 1 | 3 1 | 3 | | 0.056860 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.514767 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.341921 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.264033 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.514767 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.341921 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.264033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.016712 Printed all double excitations greater than 0.199301 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= 0.578114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338188 9.202550 2 0.578114 15.731272 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.436316242524126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8931 % Double Excitation Contribution (+/-): 0.0000 % / 2.1069 % ||T1||/||T2|| : 6.8163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985298 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054115 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065426 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.057964 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.056243 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.065894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7313 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 1 1 | 1 1 | (-) 1 | -0.358887 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376626 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.277899 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376626 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.347155 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.267316 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.277899 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.267316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9113 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= 0.338188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338188 9.202550 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.676242346873027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8931 % Double Excitation Contribution (+/-): 0.0000 % / 2.1069 % ||T1||/||T2|| : 6.8163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.985298 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.054115 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065426 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.057964 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.056243 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.065894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029031 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9782443111 Total MP2 energy: -8.0062110760 Total CC2 energy: -8.0062871414 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1518648 | 4.13245 | 33330.464 | 96.15 | | ^1A1 | 2 | 0.2465141 | 6.70799 | 54103.595 | 96.43 | | ^1A1 | 3 | 0.2675580 | 7.28062 | 58722.198 | 95.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1334864 | 3.63235 | 29296.886 | 99.50 | | ^3A1 | 2 | 0.2221330 | 6.04455 | 48752.547 | 99.33 | | ^3A1 | 3 | 0.2659992 | 7.23821 | 58380.078 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1876493 | 5.10620 | 41184.268 | 95.51 | | ^1B1 | 2 | 0.2729406 | 7.42709 | 59903.547 | 95.70 | | ^1B1 | 3 | 0.3511640 | 9.55566 | 77071.593 | 96.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1686351 | 4.58880 | 37011.137 | 99.44 | | ^3B1 | 2 | 0.2642317 | 7.19011 | 57992.159 | 99.02 | | ^3B1 | 3 | 0.3294036 | 8.96353 | 72295.726 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1876493 | 5.10620 | 41184.268 | 95.51 | | ^1B2 | 2 | 0.2729406 | 7.42709 | 59903.547 | 95.70 | | ^1B2 | 3 | 0.3511640 | 9.55566 | 77071.593 | 96.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1686351 | 4.58880 | 37011.137 | 99.44 | | ^3B2 | 2 | 0.2642317 | 7.19011 | 57992.159 | 99.02 | | ^3B2 | 3 | 0.3294036 | 8.96353 | 72295.726 | 99.27 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3460925 | 9.41766 | 75958.534 | 95.58 | | ^1A2 | 2 | 0.6967860 | 18.96051 | 152926.856 | 0.06 | | ^1A2 | 3 | 0.7811124 | 21.25515 | 171434.351 | 36.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3466514 | 9.43286 | 76081.192 | 99.22 | | ^3A2 | 2 | 0.6965609 | 18.95439 | 152877.443 | 0.00 | | ^3A2 | 3 | 0.7844144 | 21.34500 | 172159.060 | 49.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8544223701 2 ^1A1 -7.7597730218 3 ^1A1 -7.7387291195 1 ^3A1 -7.8728007062 2 ^3A1 -7.7841541886 3 ^3A1 -7.7402879333 1 ^1B1 -7.8186378086 2 ^1B1 -7.7333464961 3 ^1B1 -7.6551231220 1 ^3B1 -7.8376519934 2 ^3B1 -7.7420554210 3 ^3B1 -7.6768835713 1 ^1B2 -7.8186378086 2 ^1B2 -7.7333464961 3 ^1B2 -7.6551231220 1 ^3B2 -7.8376519934 2 ^3B2 -7.7420554210 3 ^3B2 -7.6768835713 1 ^1A2 -7.6601945921 2 ^1A2 -7.3095011111 3 ^1A2 -7.2251747578 1 ^3A2 -7.6596357228 2 ^3A2 -7.3097262519 3 ^3A2 -7.2218727405 Total SCF energy: -7.9782443111 Total RSTAR energy: -8.0062871414 Total CCSD energy: -8.0144298487 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1433338 | 3.90031 | 31458.136 | 91.23 | | ^1A1 | 2 | 0.2386559 | 6.49416 | 52378.904 | 92.00 | | ^1A1 | 3 | 0.2618415 | 7.12507 | 57467.560 | 92.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1305708 | 3.55301 | 28656.984 | 98.75 | | ^3A1 | 2 | 0.2187498 | 5.95249 | 48010.041 | 98.46 | | ^3A1 | 3 | 0.2603469 | 7.08440 | 57139.542 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1793326 | 4.87989 | 39358.963 | 90.82 | | ^1B1 | 2 | 0.2664684 | 7.25097 | 58483.060 | 91.53 | | ^1B1 | 3 | 0.3420686 | 9.30816 | 75075.373 | 91.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1635088 | 4.44930 | 35886.029 | 98.37 | | ^3B1 | 2 | 0.2591656 | 7.05225 | 56880.268 | 97.98 | | ^3B1 | 3 | 0.3231121 | 8.79233 | 70914.908 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1793326 | 4.87989 | 39358.963 | 90.82 | | ^1B2 | 2 | 0.2664684 | 7.25097 | 58483.060 | 91.53 | | ^1B2 | 3 | 0.3420686 | 9.30816 | 75075.373 | 91.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1635088 | 4.44930 | 35886.029 | 98.37 | | ^3B2 | 2 | 0.2591656 | 7.05225 | 56880.268 | 97.98 | | ^3B2 | 3 | 0.3231121 | 8.79233 | 70914.908 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3382972 | 9.20554 | 74247.653 | 91.09 | | ^1A2 | 2 | 0.5858818 | 15.94266 | 128586.200 | 1.89 | | ^1A2 | 3 | 0.7076452 | 19.25600 | 155310.162 | 5.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3381875 | 9.20255 | 74223.577 | 97.89 | | ^3A2 | 2 | 0.5781136 | 15.73127 | 126881.269 | 0.00 | | ^3A2 | 3 | 0.6913023 | 18.81129 | 151723.316 | 0.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8710960323 2 ^1A1 -7.7757739985 3 ^1A1 -7.7525883774 1 ^3A1 -7.8838590220 2 ^3A1 -7.7956800024 3 ^3A1 -7.7540829363 1 ^1B1 -7.8350972171 2 ^1B1 -7.7479614171 3 ^1B1 -7.6723612747 1 ^3B1 -7.8509210704 2 ^3B1 -7.7552642772 3 ^3B1 -7.6913177501 1 ^1B2 -7.8350972171 2 ^1B2 -7.7479614171 3 ^1B2 -7.6723612747 1 ^3B2 -7.8509210704 2 ^3B2 -7.7552642772 3 ^3B2 -7.6913177501 1 ^1A2 -7.6761326467 2 ^1A2 -7.4285480088 3 ^1A2 -7.3067846737 1 ^3A2 -7.6762423437 2 ^3A2 -7.4363162425 3 ^3A2 -7.3231275482 Total SCF energy: -7.9782443111 Total RSTAR energy: -8.0144298487 Total CC3 energy: -8.0144298558 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1433338 | 3.90031 | 31458.138 | 91.23 | | ^1A1 | 2 | 0.2386558 | 6.49416 | 52378.904 | 92.00 | | ^1A1 | 3 | 0.2618415 | 7.12507 | 57467.561 | 92.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1305708 | 3.55301 | 28656.983 | 98.75 | | ^3A1 | 2 | 0.2187499 | 5.95249 | 48010.043 | 98.46 | | ^3A1 | 3 | 0.2603469 | 7.08440 | 57139.543 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1793326 | 4.87989 | 39358.963 | 90.82 | | ^1B1 | 2 | 0.2664684 | 7.25097 | 58483.061 | 91.53 | | ^1B1 | 3 | 0.3420686 | 9.30816 | 75075.374 | 91.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1635088 | 4.44930 | 35886.029 | 98.37 | | ^3B1 | 2 | 0.2591656 | 7.05225 | 56880.268 | 97.98 | | ^3B1 | 3 | 0.3231121 | 8.79233 | 70914.909 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1793326 | 4.87989 | 39358.963 | 90.82 | | ^1B2 | 2 | 0.2664684 | 7.25097 | 58483.061 | 91.53 | | ^1B2 | 3 | 0.3420686 | 9.30816 | 75075.374 | 91.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1635088 | 4.44930 | 35886.029 | 98.37 | | ^3B2 | 2 | 0.2591656 | 7.05225 | 56880.268 | 97.98 | | ^3B2 | 3 | 0.3231121 | 8.79233 | 70914.909 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3382972 | 9.20554 | 74247.653 | 91.09 | | ^1A2 | 2 | 0.5858818 | 15.94266 | 128586.201 | 1.89 | | ^1A2 | 3 | 0.7076452 | 19.25600 | 155310.164 | 5.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3381875 | 9.20255 | 74223.578 | 97.89 | | ^3A2 | 2 | 0.5781136 | 15.73127 | 126881.271 | 0.00 | | ^3A2 | 3 | 0.6913023 | 18.81129 | 151723.318 | 0.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8710960291 2 ^1A1 -7.7757740065 3 ^1A1 -7.7525883816 1 ^3A1 -7.8838590334 2 ^3A1 -7.7956800006 3 ^3A1 -7.7540829401 1 ^1B1 -7.8350972220 2 ^1B1 -7.7479614221 3 ^1B1 -7.6723612805 1 ^3B1 -7.8509210739 2 ^3B1 -7.7552642810 3 ^3B1 -7.6913177521 1 ^1B2 -7.8350972220 2 ^1B2 -7.7479614221 3 ^1B2 -7.6723612805 1 ^3B2 -7.8509210739 2 ^3B2 -7.7552642810 3 ^3B2 -7.6913177521 1 ^1A2 -7.6761326517 2 ^1A2 -7.4285480089 3 ^1A2 -7.3067846739 1 ^3A2 -7.6762423469 2 ^3A2 -7.4363162425 3 ^3A2 -7.3231275482 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 276.244 44.458 Date and time (Linux) : Wed Oct 9 17:26:44 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 37 seconds Total wall time used in DALTON: 44.59 seconds Date and time (Linux) : Wed Oct 9 17:26:44 2019 Host name : nazare064.cluster