************************************************************************ *************** 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 17:21:14 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-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-pVDZ 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 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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-pVDZ" 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.18840597 Isotope 1 1 : 0.00000000 0.00000000 1.31159403 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] H 1 1.0000 7 5 [4s1p|2s1p] ---------------------------------------------------------------------- total: 2 4.0000 34 20 ---------------------------------------------------------------------- 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 -0.1884059732 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3115940268 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 : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.555237 0.000000 1.000000 0.000000 IC 0.555237 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 910204.79 MHz ( 30.361164 cm-1) @ Nuclear repulsion energy : 2.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 11 4 4 1 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 H s 16 10 H s 17 11 H pz 20 Symmetry B1 ( 2) 12 Li px 4 13 Li px 7 14 Li dxz 12 15 H px 18 Symmetry B2 ( 3) 16 Li py 5 17 Li py 8 18 Li dyz 14 19 H py 19 Symmetry A2 ( 4) 20 Li dxy 11 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.74637611 1.89709871 6.32804016 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 5596 ( 25.3% ) HERMIT - Megabytes written: 0.069 Total CPU time used in HERMIT: 0.03 seconds Total wall time used in HERMIT: 0.03 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 -2.557602 -0.520909 -0.156203 -0.069286 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 17:21:15 2019 Host name : nazare020.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 20 | 11 4 4 1 @ Number of basis functions 20 | 11 4 4 1 ** 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 ) @ 1 -7.68497572643 6.89D-01 -7.68D+00 2 0 0 0 Virial theorem: -V/T = 1.862588 @ MULPOP Li 0.53; H -0.53; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.72125604059 1.73D-01 -3.63D-02 2 0 0 0 Virial theorem: -V/T = 1.897194 @ MULPOP Li -0.36; H 0.36; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.72648962193 5.49D-02 -5.23D-03 2 0 0 0 Virial theorem: -V/T = 1.903553 @ MULPOP Li -0.57; H 0.57; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -7.72781621929 2.10D-02 -1.33D-03 2 0 0 0 Virial theorem: -V/T = 1.904994 @ MULPOP Li -0.59; H 0.59; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -7.72811957120 4.95D-03 -3.03D-04 2 0 0 0 Virial theorem: -V/T = 1.905415 @ MULPOP Li -0.59; H 0.59; ----------------------------------------------------------------------------- @ 6 -7.72813952758 7.27D-04 -2.00D-05 2 0 0 0 Virial theorem: -V/T = 1.905454 @ MULPOP Li -0.59; H 0.59; ----------------------------------------------------------------------------- @ 7 -7.72813987760 6.26D-05 -3.50D-07 2 0 0 0 Virial theorem: -V/T = 1.905476 @ MULPOP Li -0.59; H 0.59; ----------------------------------------------------------------------------- @ 8 -7.72813987914 7.04D-06 -1.54D-09 2 0 0 0 Virial theorem: -V/T = 1.905477 @ MULPOP Li -0.59; H 0.59; ----------------------------------------------------------------------------- @ 9 -7.72813987915 9.26D-07 -1.32D-11 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.728139879153 9.26D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.50211638 -0.31314444 0.00616955 0.09088303 0.14310401 0.34686022 0.37536397 0.65660958 0.86776638 1.61224936 2.94818254 2 B1 0.04581080 0.17822611 0.37233382 1.70622633 3 B2 0.04581080 0.17822611 0.37233382 1.70622633 4 A2 0.37536397 E(LUMO) : 0.00616955 au (symmetry 1) - E(HOMO) : -0.31314444 au (symmetry 1) ------------------------------------------ gap : 0.31931399 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.020 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.728139879153 @ Nuclear repulsion: 2.000000000000 @ Electronic energy: -9.728139879153 @ Final gradient norm: 0.000000926299 Date and time (Linux) : Wed Oct 9 17:21:15 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9881 0.0091 -0.0388 0.0702 -0.0954 -0.0114 -0.0000 2 Li :s -0.0030 0.8079 0.0310 0.2243 -0.6382 -0.1030 -0.0000 3 Li :s -0.0054 -0.0418 0.8976 -0.7244 1.4663 -0.2526 0.0000 4 Li :pz 0.0034 0.5709 -0.1762 0.5519 0.9015 0.1493 -0.0000 5 Li :pz 0.0025 -0.0884 -0.4916 -1.0839 -0.3842 -0.1515 0.0000 6 Li :dxx 0.0039 -0.0404 -0.0428 -0.0075 -0.1609 0.3676 -0.5000 7 Li :dyy 0.0039 -0.0404 -0.0428 -0.0075 -0.1609 0.3676 0.5000 8 Li :dzz 0.0058 0.0242 -0.0021 0.0399 -0.1730 -0.4728 -0.0000 9 H :s 0.0765 0.8926 -0.1867 0.2007 -0.1178 -0.2304 0.0000 10 H :s -0.0651 -0.7084 -0.0349 -0.0294 -0.3836 0.3441 0.0000 11 H :pz -0.0078 -0.0309 0.0182 -0.0208 0.0501 0.0270 0.0000 Orbital 8 9 10 11 1 Li :s -0.2725 0.1919 -2.9198 5.4512 2 Li :s -2.0541 1.0572 -8.0918 12.2010 3 Li :s -0.5967 0.2675 1.0105 -1.3530 4 Li :pz 0.6196 -0.0358 -2.7193 3.6900 5 Li :pz -0.2591 -0.2680 0.4423 -0.5805 6 Li :dxx 0.6700 -0.6423 1.1016 -1.6145 7 Li :dyy 0.6700 -0.6423 1.1016 -1.6145 8 Li :dzz 0.9344 -0.5657 0.2716 -0.8501 9 H :s -0.9751 -2.4102 0.3379 -0.4115 10 H :s 0.4996 3.3037 4.7777 -7.1752 11 H :pz -0.0324 0.1412 0.9626 0.7719 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0623 1.2772 0.1226 -0.4773 2 Li :px 0.9571 -0.8583 -0.0314 0.2067 3 Li :dxz -0.0542 -0.0872 0.9992 -0.3196 4 H :px 0.0165 -0.0029 -0.0148 1.1213 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0623 1.2772 0.1226 -0.4773 2 Li :py 0.9571 -0.8583 -0.0314 0.2067 3 Li :dyz -0.0542 -0.0872 0.9992 -0.3196 4 H :py 0.0165 -0.0029 -0.0148 1.1213 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Li :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 17:21:15 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.5021 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 : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster MP2 energy : -7.7532467946175849 Iter. 1: Coupled cluster CC2 energy : -7.7532458523761321 Iter. 2: Coupled cluster CC2 energy : -7.7533078676345095 Iter. 3: Coupled cluster CC2 energy : -7.7533160119127098 Iter. 4: Coupled cluster CC2 energy : -7.7533147489061021 Iter. 5: Coupled cluster CC2 energy : -7.7533150951244414 Iter. 6: Coupled cluster CC2 energy : -7.7533151226402222 Iter. 7: Coupled cluster CC2 energy : -7.7533151245970897 CC2 energy converged to within 0.10D-07 is -7.753315124597 Final 2-norm of the CC vector function: 1.73357825D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7281398792 Total MP2 energy: -7.7532467946 Total CC2 energy: -7.7533151246 +--------------------------------------------+ ! 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: 75 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 0.1310904567 3.5671527832 2 0.2457365092 6.6868305670 3 0.2700447617 7.3482917635 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.622224667907958 @@ 1 2 -7.507578615368709 @@ 1 3 -7.483270362932687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9184 % Double Excitation Contribution : 3.0816 % ||T1||/||T2|| : 5.6081 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 | | 0.907642 | | 1 1 | 3 1 | 3 | | -0.337026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.073852 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.097712 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.075469 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.058786 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.042837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8899 % Double Excitation Contribution : 3.1101 % ||T1||/||T2|| : 5.5815 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 | | 0.966110 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.049986 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.112883 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.038181 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.053867 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.074472 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.049421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196865 Printed all double excitations greater than 0.035271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1824 % Double Excitation Contribution : 3.8176 % ||T1||/||T2|| : 5.0194 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 | | 0.349905 | | 1 1 | 3 1 | 3 | | 0.906831 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.044641 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.050281 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.085452 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.039389 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.095531 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.075321 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.062393 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.052062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196145 Printed all double excitations greater than 0.039078 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.1101577142 2.9975438858 2 0.2155445440 5.8652654008 3 0.2691215752 7.3231705817 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.643157410360478 @@ 1 2 -7.537770580608104 @@ 1 3 -7.484193549407355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5493 % Double Excitation Contribution (+/-): 0.0000 % / 0.4507 % ||T1||/||T2|| : 14.8618 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 | | 0.867878 | | 1 1 | 2 1 | 2 | | -0.356163 | | 1 1 | 3 1 | 3 | | -0.292741 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.031341 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033732 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028796 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.023830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199549 Printed all double excitations greater than 0.013427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3263 % Double Excitation Contribution (+/-): 0.0000 % / 0.6737 % ||T1||/||T2|| : 12.1421 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 | | 0.296520 | | 1 1 | 2 1 | 2 | | 0.893841 | | 1 1 | 3 1 | 3 | | -0.270929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052256 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.026328 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.038441 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.027490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1165 % Double Excitation Contribution (+/-): 0.0000 % / 0.8835 % ||T1||/||T2|| : 10.5915 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 | | 0.372492 | | 1 1 | 3 1 | 3 | | 0.905490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038841 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.030841 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.020578 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.045610 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.036771 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032848 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.023791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018799 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1771682303 4.8209927855 2 0.2793221042 7.6007410969 3 0.4516066610 12.2888423645 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.576146894260754 @@ 2 2 -7.473993020354961 @@ 2 3 -7.301708463588983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8463 % Double Excitation Contribution : 4.1537 % ||T1||/||T2|| : 4.8036 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 | | 0.881293 | | 2 1 | 2 1 | 2 | | 0.425303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087282 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105861 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079703 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070862 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.051880 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.195802 Printed all double excitations greater than 0.040761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4029 % Double Excitation Contribution : 3.5971 % ||T1||/||T2|| : 5.1769 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 | | -0.421065 | | 2 1 | 2 1 | 2 | | 0.886902 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.046719 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072589 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.045474 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067282 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.075067 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079243 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.050928 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.052330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.196370 Printed all double excitations greater than 0.037932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0382 % Double Excitation Contribution : 2.9618 % ||T1||/||T2|| : 5.7239 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 | | -0.984702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.034532 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.051986 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.083745 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.061633 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.081343 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.034420 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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. 45 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1476281330 4.0171658459 2 0.2627681514 7.1502851261 3 0.4087836025 11.1235676672 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.605686991646637 @@ 2 2 -7.490546973189827 @@ 2 3 -7.344531522066364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5430 % Double Excitation Contribution (+/-): 0.0000 % / 0.4570 % ||T1||/||T2|| : 14.7585 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 | | 0.779676 | | 2 1 | 2 1 | 2 | | 0.593885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023394 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034939 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.024742 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027711 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.020762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199542 Printed all double excitations greater than 0.013521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1332 % Double Excitation Contribution (+/-): 0.0000 % / 0.8668 % ||T1||/||T2|| : 10.6944 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 | | -0.610650 | | 2 1 | 2 1 | 2 | | 0.771698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031110 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042772 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028407 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030899 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021445 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026253 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035079 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.023620 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.024173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4526 % Double Excitation Contribution (+/-): 0.0000 % / 0.5474 % ||T1||/||T2|| : 13.4786 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 | | 0.222669 | | 2 1 | 3 1 | 3 | | -0.969543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.015919 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.016379 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.031320 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.036421 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.029980 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.026253 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.021507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014798 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1771682303 4.8209927855 2 0.2793221042 7.6007410969 3 0.4516066610 12.2888423645 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.576146894260754 @@ 3 2 -7.473993020354963 @@ 3 3 -7.301708463588982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8463 % Double Excitation Contribution : 4.1537 % ||T1||/||T2|| : 4.8036 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 | | 0.881293 | | 3 1 | 2 1 | 2 | | 0.425303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087282 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105861 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079703 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070862 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.051880 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.195802 Printed all double excitations greater than 0.040761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4029 % Double Excitation Contribution : 3.5971 % ||T1||/||T2|| : 5.1769 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 | | -0.421065 | | 3 1 | 2 1 | 2 | | 0.886902 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.046719 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072589 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.045474 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.067282 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.075067 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.079243 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.050928 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.052330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.196370 Printed all double excitations greater than 0.037932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0382 % Double Excitation Contribution : 2.9618 % ||T1||/||T2|| : 5.7239 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 | | -0.984702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.034532 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.051986 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.083745 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.061633 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.081343 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.062894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.034420 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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. 45 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1476281330 4.0171658459 2 0.2627681514 7.1502851261 3 0.4087836025 11.1235676672 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.605686991646636 @@ 3 2 -7.490546973189828 @@ 3 3 -7.344531522066365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5430 % Double Excitation Contribution (+/-): 0.0000 % / 0.4570 % ||T1||/||T2|| : 14.7585 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 | | 0.779676 | | 3 1 | 2 1 | 2 | | 0.593885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023394 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034939 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.024742 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.027711 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.020762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199542 Printed all double excitations greater than 0.013521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1332 % Double Excitation Contribution (+/-): 0.0000 % / 0.8668 % ||T1||/||T2|| : 10.6944 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 | | -0.610650 | | 3 1 | 2 1 | 2 | | 0.771698 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031110 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042772 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.028407 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030899 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021445 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026253 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035079 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.023620 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.024173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4526 % Double Excitation Contribution (+/-): 0.0000 % / 0.5474 % ||T1||/||T2|| : 13.4786 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 | | 0.222669 | | 3 1 | 3 1 | 3 | | -0.969543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.015919 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.016379 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.031320 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.036421 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.029980 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.026253 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.021507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014798 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4325015503 11.7689658575 2 0.7185596879 19.5530037461 3 0.8503257940 23.1385418838 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.320813574262887 @@ 4 2 -7.034755436666223 @@ 4 3 -6.902989330612233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5258 % Double Excitation Contribution : 4.4742 % ||T1||/||T2|| : 4.6206 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 | | 0.977373 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.048932 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.047828 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.047828 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.063002 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.077570 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.090524 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.090512 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.067590 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.053882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.195475 Printed all double excitations greater than 0.042305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2059 % Double Excitation Contribution : 99.7941 % ||T1||/||T2|| : 0.0454 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 | | 0.045381 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.045381 Printed all double excitations greater than 0.199794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | -0.707099 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707115 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4287806424 11.6677148013 2 0.7179104728 19.5353377026 3 0.8503286134 23.1386186039 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.324534482229379 @@ 4 2 -7.035404651839483 @@ 4 3 -6.902986511197584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4584 % Double Excitation Contribution (+/-): 0.0000 % / 0.5416 % ||T1||/||T2|| : 13.5517 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 | | 0.997288 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.029351 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.039806 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.032853 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.030721 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.026083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5353 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 : 23.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0027 % Double Excitation Contribution (+/-): 0.0000 % / 99.9973 % ||T1||/||T2|| : 0.0052 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 | | 0.005232 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999986 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.005232 Printed all double excitations greater than 0.199997 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.7533151245970897 Iter. 1: Coupled cluster CCSD energy : -7.7602946531946300 Iter. 2: Coupled cluster CCSD energy : -7.7635895533433574 Iter. 3: Coupled cluster CCSD energy : -7.7637344004490716 Iter. 4: Coupled cluster CCSD energy : -7.7637978296894259 Iter. 5: Coupled cluster CCSD energy : -7.7637963886943151 Iter. 6: Coupled cluster CCSD energy : -7.7637982409155830 Iter. 7: Coupled cluster CCSD energy : -7.7638014626463443 Iter. 8: Coupled cluster CCSD energy : -7.7638016826257150 Iter. 9: Coupled cluster CCSD energy : -7.7638015420797792 Iter. 10: Coupled cluster CCSD energy : -7.7638014503856807 Iter. 11: Coupled cluster CCSD energy : -7.7638014363021091 Iter. 12: Coupled cluster CCSD energy : -7.7638014413141221 CCSD energy converged to within 0.10D-07 is -7.763801441314 Final 2-norm of the CC vector function: 1.92272292D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7281398792 Total RSTAR energy: -7.7533151246 Total CCSD energy: -7.7638014413 +--------------------------------------------+ ! 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: 75 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 0.1225302075 3.3342165528 2 0.2352129993 6.4004712960 3 0.2634661611 7.1692789371 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.641271233844136 @@ 1 2 -7.528588441982095 @@ 1 3 -7.500335280175752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2825 % Double Excitation Contribution : 8.7175 % ||T1||/||T2|| : 3.2359 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 | | 0.879911 | | 1 1 | 3 1 | 3 | | -0.325015 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110051 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164507 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119686 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099850 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.099096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191084 Printed all double excitations greater than 0.059051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6283 % Double Excitation Contribution : 8.3717 % ||T1||/||T2|| : 3.3083 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 | | 0.930918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097275 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165994 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095090 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.131757 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191445 Printed all double excitations greater than 0.057868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4987 % Double Excitation Contribution : 8.5013 % ||T1||/||T2|| : 3.2807 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 | | 0.346762 | | 1 1 | 3 1 | 3 | | 0.875930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.106704 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.066993 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145119 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.113773 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.106150 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.101782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058314 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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 0.1089238583 2.9639689583 2 0.2110460761 5.7428558615 3 0.2623541590 7.1390198183 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.654877582995333 @@ 1 2 -7.552755365260539 @@ 1 3 -7.501447282363458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8016 % Double Excitation Contribution (+/-): 0.0000 % / 1.1984 % ||T1||/||T2|| : 9.0797 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 | | 0.875930 | | 1 1 | 2 1 | 2 | | -0.326298 | | 1 1 | 3 1 | 3 | | -0.298937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051746 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048549 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.050368 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.045033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1840 % Double Excitation Contribution (+/-): 0.0000 % / 1.8160 % ||T1||/||T2|| : 7.3530 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 | | 0.245975 | | 1 1 | 2 1 | 2 | | 0.906930 | | 1 1 | 3 1 | 3 | | -0.261413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080583 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027890 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044907 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.056347 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198176 Printed all double excitations greater than 0.026952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7137 % Double Excitation Contribution (+/-): 0.0000 % / 2.2863 % ||T1||/||T2|| : 6.5375 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 | | 0.369040 | | 1 1 | 3 1 | 3 | | 0.897729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046583 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.058322 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.031305 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072787 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056248 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.055101 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.050621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197700 Printed all double excitations greater than 0.030241 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1673170738 4.5529291809 2 0.2717644808 7.3950877005 3 0.4400095629 11.9732692727 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.596484367482380 @@ 2 2 -7.492036960558789 @@ 2 3 -7.323791878394155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9510 % Double Excitation Contribution : 10.0490 % ||T1||/||T2|| : 2.9919 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 | | 0.849308 | | 2 1 | 2 1 | 2 | | 0.420498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189685 Printed all double excitations greater than 0.063400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0515 % Double Excitation Contribution : 8.9485 % ||T1||/||T2|| : 3.1898 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 | | -0.423051 | | 2 1 | 2 1 | 2 | | 0.855249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190842 Printed all double excitations greater than 0.059828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5656 % Double Excitation Contribution : 9.4344 % ||T1||/||T2|| : 3.0983 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 | | -0.950417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.110424 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170687 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.108347 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.140188 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1442669627 3.9257037513 2 0.2567957149 6.9877668608 3 0.4022448629 10.9456395112 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.619534478595569 @@ 2 2 -7.507005726444062 @@ 2 3 -7.361556578401521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3820 % Double Excitation Contribution (+/-): 0.0000 % / 1.6180 % ||T1||/||T2|| : 7.7978 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 | | 0.789068 | | 2 1 | 2 1 | 2 | | 0.575099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8166 % Double Excitation Contribution (+/-): 0.0000 % / 2.1834 % ||T1||/||T2|| : 6.6933 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 | | -0.581428 | | 2 1 | 2 1 | 2 | | 0.786599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197805 Printed all double excitations greater than 0.029553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9959 % Double Excitation Contribution (+/-): 0.0000 % / 2.0041 % ||T1||/||T2|| : 6.9927 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 | | 0.199724 | | 2 1 | 3 1 | 3 | | -0.967264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.065622 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.073064 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051058 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.048743 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.197986 Printed all double excitations greater than 0.028313 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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 0.1673170738 4.5529291809 2 0.2717644808 7.3950877005 3 0.4400095629 11.9732692727 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.596484367482380 @@ 3 2 -7.492036960558790 @@ 3 3 -7.323791878394156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9510 % Double Excitation Contribution : 10.0490 % ||T1||/||T2|| : 2.9919 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 | | 0.849308 | | 3 1 | 2 1 | 2 | | 0.420498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189685 Printed all double excitations greater than 0.063400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0515 % Double Excitation Contribution : 8.9485 % ||T1||/||T2|| : 3.1898 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 | | -0.423051 | | 3 1 | 2 1 | 2 | | 0.855249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190842 Printed all double excitations greater than 0.059828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5656 % Double Excitation Contribution : 9.4344 % ||T1||/||T2|| : 3.0983 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 | | -0.950417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.110424 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170687 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.108347 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.140188 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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 0.1442669627 3.9257037513 2 0.2567957149 6.9877668608 3 0.4022448629 10.9456395112 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.619534478595568 @@ 3 2 -7.507005726444061 @@ 3 3 -7.361556578401522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3820 % Double Excitation Contribution (+/-): 0.0000 % / 1.6180 % ||T1||/||T2|| : 7.7978 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 | | 0.789068 | | 3 1 | 2 1 | 2 | | 0.575099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8166 % Double Excitation Contribution (+/-): 0.0000 % / 2.1834 % ||T1||/||T2|| : 6.6933 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 | | -0.581428 | | 3 1 | 2 1 | 2 | | 0.786599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197805 Printed all double excitations greater than 0.029553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9959 % Double Excitation Contribution (+/-): 0.0000 % / 2.0041 % ||T1||/||T2|| : 6.9927 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 | | 0.199724 | | 3 1 | 3 1 | 3 | | -0.967264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.065622 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.073064 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051058 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.048743 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.197986 Printed all double excitations greater than 0.028313 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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 0.4165336435 11.3344570093 2 0.5539463494 15.0736469451 3 0.6641958262 18.0736878169 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.347267797828224 @@ 4 2 -7.209855091917966 @@ 4 3 -7.099605615131185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1088 % Double Excitation Contribution : 13.8912 % ||T1||/||T2|| : 2.4897 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 | | 0.927948 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076331 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104254 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.104254 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.137926 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.080769 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.080769 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109243 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.146891 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.107700 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.109769 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.103205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.927948 Printed all double excitations greater than 0.074542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4567 % Double Excitation Contribution : 96.5433 % ||T1||/||T2|| : 0.1892 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 | | -0.185922 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.431182 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.461723 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.461723 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.397923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8973 Printed all single excitations greater than 0.185922 Printed all double excitations greater than 0.196513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | -0.655172 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.246187 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.655173 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.246187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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 0.4200601019 11.4304168230 2 0.5307757846 14.4431438029 3 0.6691269432 18.2078703376 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.343741339453496 @@ 4 2 -7.233025656756575 @@ 4 3 -7.094674498078074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8544 % Double Excitation Contribution (+/-): 0.0000 % / 2.1456 % ||T1||/||T2|| : 6.7532 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 | | 0.989214 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.062377 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081012 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059064 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.058118 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197843 Printed all double excitations greater than 0.029296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4431 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 | -0.418826 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.468960 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.468962 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.457385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9080 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 : 18.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2939 % Double Excitation Contribution (+/-): 0.0000 % / 99.7061 % ||T1||/||T2|| : 0.0543 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 | | 0.054214 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.653207 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.242923 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.653218 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.242894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.010843 Printed all double excitations greater than 0.199706 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 9 Number of t2 amplitudes : 66 Total number of amplitudes in ccsd : 75 Iter. 1: Coupled cluster RSTAR energy : -7.7638014413141221 Iter. 1: Coupled cluster CC3 energy : -7.7638014413856080 CC3 energy converged to within 0.10D-07 is -7.763801441386 Final 2-norm of the CC vector function: 4.09054565D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7281398792 Total RSTAR energy: -7.7638014413 Total CC3 energy: -7.7638014414 +--------------------------------------------+ ! 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: 75 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= 0.263466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1225302068 3.3342165353 2 0.2352129967 6.4004712245 3 0.2634661604 7.1692789173 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.641271234556754 @@ 1 2 -7.528588444681450 @@ 1 3 -7.500335280972712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2825 % Double Excitation Contribution : 8.7175 % ||T1||/||T2|| : 3.2359 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 | | 0.879911 | | 1 1 | 3 1 | 3 | | -0.325015 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110051 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164507 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119686 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099850 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.099096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191084 Printed all double excitations greater than 0.059051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6283 % Double Excitation Contribution : 8.3717 % ||T1||/||T2|| : 3.3083 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 | | 0.930918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097275 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165994 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095090 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.131757 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191445 Printed all double excitations greater than 0.057868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4987 % Double Excitation Contribution : 8.5013 % ||T1||/||T2|| : 3.2807 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 | | 0.346762 | | 1 1 | 3 1 | 3 | | 0.875930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.106704 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.066993 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145119 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.113773 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.106150 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.101782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058314 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= 0.263466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122530 3.334217 2 0.235213 6.400471 3 0.263466 7.169279 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 -7.500335280972712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2825 % Double Excitation Contribution : 8.7175 % ||T1||/||T2|| : 3.2359 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 | | 0.879911 | | 1 1 | 3 1 | 3 | | -0.325015 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110051 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164507 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119686 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099850 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.099096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191084 Printed all double excitations greater than 0.059051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6283 % Double Excitation Contribution : 8.3717 % ||T1||/||T2|| : 3.3083 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 | | 0.930918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097275 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165994 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095090 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.131757 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191445 Printed all double excitations greater than 0.057868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4987 % Double Excitation Contribution : 8.5013 % ||T1||/||T2|| : 3.2807 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 | | 0.346762 | | 1 1 | 3 1 | 3 | | 0.875930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.106704 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.066993 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.145119 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.113773 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.106150 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.101782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058314 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= 0.235213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122530 3.334217 2 0.235213 6.400471 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 -7.528588444681450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2825 % Double Excitation Contribution : 8.7175 % ||T1||/||T2|| : 3.2359 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 | | 0.879911 | | 1 1 | 3 1 | 3 | | -0.325015 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110051 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164507 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119686 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099850 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.099096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191084 Printed all double excitations greater than 0.059051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6283 % Double Excitation Contribution : 8.3717 % ||T1||/||T2|| : 3.3083 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 | | 0.930918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097275 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.165994 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.095090 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.131757 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.112288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191445 Printed all double excitations greater than 0.057868 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122530 3.334217 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 -7.641271234556754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2825 % Double Excitation Contribution : 8.7175 % ||T1||/||T2|| : 3.2359 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 | | 0.879911 | | 1 1 | 3 1 | 3 | | -0.325015 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110051 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164507 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.119686 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.099850 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.099096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191084 Printed all double excitations greater than 0.059051 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 141 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= 0.262354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1089238571 2.9639689247 2 0.2110460758 5.7428558552 3 0.2623541574 7.1390197758 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.654877584304030 @@ 1 2 -7.552755365562203 @@ 1 3 -7.501447283996894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8016 % Double Excitation Contribution (+/-): 0.0000 % / 1.1984 % ||T1||/||T2|| : 9.0797 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 | | 0.875930 | | 1 1 | 2 1 | 2 | | -0.326298 | | 1 1 | 3 1 | 3 | | -0.298937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051746 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048549 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.050368 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.045033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1840 % Double Excitation Contribution (+/-): 0.0000 % / 1.8160 % ||T1||/||T2|| : 7.3530 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 | | 0.245975 | | 1 1 | 2 1 | 2 | | 0.906930 | | 1 1 | 3 1 | 3 | | -0.261413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080583 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027890 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044907 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.056347 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198176 Printed all double excitations greater than 0.026952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7137 % Double Excitation Contribution (+/-): 0.0000 % / 2.2863 % ||T1||/||T2|| : 6.5375 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 | | 0.369040 | | 1 1 | 3 1 | 3 | | 0.897729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046583 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.058322 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.031305 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072787 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056248 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.055101 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.050621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197700 Printed all double excitations greater than 0.030241 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= 0.262354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108924 2.963969 2 0.211046 5.742856 3 0.262354 7.139020 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 -7.501447283996894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8016 % Double Excitation Contribution (+/-): 0.0000 % / 1.1984 % ||T1||/||T2|| : 9.0797 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 | | 0.875930 | | 1 1 | 2 1 | 2 | | -0.326298 | | 1 1 | 3 1 | 3 | | -0.298937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051746 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048549 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.050368 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.045033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1840 % Double Excitation Contribution (+/-): 0.0000 % / 1.8160 % ||T1||/||T2|| : 7.3530 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 | | 0.245975 | | 1 1 | 2 1 | 2 | | 0.906930 | | 1 1 | 3 1 | 3 | | -0.261413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080583 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027890 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044907 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.056347 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198176 Printed all double excitations greater than 0.026952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7137 % Double Excitation Contribution (+/-): 0.0000 % / 2.2863 % ||T1||/||T2|| : 6.5375 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 | | 0.369040 | | 1 1 | 3 1 | 3 | | 0.897729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046583 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.058322 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.031305 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072787 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.056248 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.055101 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.050621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197700 Printed all double excitations greater than 0.030241 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= 0.211046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108924 2.963969 2 0.211046 5.742856 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 -7.552755365562203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8016 % Double Excitation Contribution (+/-): 0.0000 % / 1.1984 % ||T1||/||T2|| : 9.0797 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 | | 0.875930 | | 1 1 | 2 1 | 2 | | -0.326298 | | 1 1 | 3 1 | 3 | | -0.298937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051746 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048549 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.050368 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.045033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1840 % Double Excitation Contribution (+/-): 0.0000 % / 1.8160 % ||T1||/||T2|| : 7.3530 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 | | 0.245975 | | 1 1 | 2 1 | 2 | | 0.906930 | | 1 1 | 3 1 | 3 | | -0.261413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.080583 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.027890 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044907 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.056347 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.052854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198176 Printed all double excitations greater than 0.026952 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.108924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108924 2.963969 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 -7.654877584304030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8016 % Double Excitation Contribution (+/-): 0.0000 % / 1.1984 % ||T1||/||T2|| : 9.0797 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 | | 0.875930 | | 1 1 | 2 1 | 2 | | -0.326298 | | 1 1 | 3 1 | 3 | | -0.298937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.051746 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.048549 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.050368 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.045033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021895 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.440010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1673170731 4.5529291604 2 0.2717644801 7.3950876816 3 0.4400095621 11.9732692515 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.596484368309869 @@ 2 2 -7.492036961322581 @@ 2 3 -7.323791879241951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9510 % Double Excitation Contribution : 10.0490 % ||T1||/||T2|| : 2.9919 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 | | 0.849308 | | 2 1 | 2 1 | 2 | | 0.420498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189685 Printed all double excitations greater than 0.063400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0515 % Double Excitation Contribution : 8.9485 % ||T1||/||T2|| : 3.1898 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 | | -0.423051 | | 2 1 | 2 1 | 2 | | 0.855249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190842 Printed all double excitations greater than 0.059828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5656 % Double Excitation Contribution : 9.4344 % ||T1||/||T2|| : 3.0983 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 | | -0.950417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.110424 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170687 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.108347 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.140188 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 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= 0.440010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167317 4.552929 2 0.271764 7.395088 3 0.440010 11.973269 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 -7.323791879241951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9510 % Double Excitation Contribution : 10.0490 % ||T1||/||T2|| : 2.9919 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 | | 0.849308 | | 2 1 | 2 1 | 2 | | 0.420498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189685 Printed all double excitations greater than 0.063400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0515 % Double Excitation Contribution : 8.9485 % ||T1||/||T2|| : 3.1898 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 | | -0.423051 | | 2 1 | 2 1 | 2 | | 0.855249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190842 Printed all double excitations greater than 0.059828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5656 % Double Excitation Contribution : 9.4344 % ||T1||/||T2|| : 3.0983 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 | | -0.950417 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.110424 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170687 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.108347 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.140188 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 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= 0.271764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167317 4.552929 2 0.271764 7.395088 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 -7.492036961322581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9510 % Double Excitation Contribution : 10.0490 % ||T1||/||T2|| : 2.9919 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 | | 0.849308 | | 2 1 | 2 1 | 2 | | 0.420498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189685 Printed all double excitations greater than 0.063400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0515 % Double Excitation Contribution : 8.9485 % ||T1||/||T2|| : 3.1898 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 | | -0.423051 | | 2 1 | 2 1 | 2 | | 0.855249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 | | 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190842 Printed all double excitations greater than 0.059828 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167317 4.552929 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 -7.596484368309869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9510 % Double Excitation Contribution : 10.0490 % ||T1||/||T2|| : 2.9919 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 | | 0.849308 | | 2 1 | 2 1 | 2 | | 0.420498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189685 Printed all double excitations greater than 0.063400 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.402245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1442669615 3.9257037192 2 0.2567957133 6.9877668181 3 0.4022448616 10.9456394762 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.619534479847678 @@ 2 2 -7.507005728083620 @@ 2 3 -7.361556579760811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3820 % Double Excitation Contribution (+/-): 0.0000 % / 1.6180 % ||T1||/||T2|| : 7.7978 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 | | 0.789068 | | 2 1 | 2 1 | 2 | | 0.575099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8166 % Double Excitation Contribution (+/-): 0.0000 % / 2.1834 % ||T1||/||T2|| : 6.6933 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 | | -0.581428 | | 2 1 | 2 1 | 2 | | 0.786599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197805 Printed all double excitations greater than 0.029553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9959 % Double Excitation Contribution (+/-): 0.0000 % / 2.0041 % ||T1||/||T2|| : 6.9927 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 | | 0.199724 | | 2 1 | 3 1 | 3 | | -0.967264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.065622 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.073064 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051058 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.048743 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.197986 Printed all double excitations greater than 0.028313 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= 0.402245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144267 3.925704 2 0.256796 6.987767 3 0.402245 10.945639 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 -7.361556579760811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3820 % Double Excitation Contribution (+/-): 0.0000 % / 1.6180 % ||T1||/||T2|| : 7.7978 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 | | 0.789068 | | 2 1 | 2 1 | 2 | | 0.575099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8166 % Double Excitation Contribution (+/-): 0.0000 % / 2.1834 % ||T1||/||T2|| : 6.6933 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 | | -0.581428 | | 2 1 | 2 1 | 2 | | 0.786599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197805 Printed all double excitations greater than 0.029553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9959 % Double Excitation Contribution (+/-): 0.0000 % / 2.0041 % ||T1||/||T2|| : 6.9927 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 | | 0.199724 | | 2 1 | 3 1 | 3 | | -0.967264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.065622 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.073064 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051058 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.048743 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.197986 Printed all double excitations greater than 0.028313 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= 0.256796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144267 3.925704 2 0.256796 6.987767 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 -7.507005728083620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3820 % Double Excitation Contribution (+/-): 0.0000 % / 1.6180 % ||T1||/||T2|| : 7.7978 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 | | 0.789068 | | 2 1 | 2 1 | 2 | | 0.575099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8166 % Double Excitation Contribution (+/-): 0.0000 % / 2.1834 % ||T1||/||T2|| : 6.6933 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 | | -0.581428 | | 2 1 | 2 1 | 2 | | 0.786599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 | | 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197805 Printed all double excitations greater than 0.029553 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144267 3.925704 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 -7.619534479847679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3820 % Double Excitation Contribution (+/-): 0.0000 % / 1.6180 % ||T1||/||T2|| : 7.7978 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 | | 0.789068 | | 2 1 | 2 1 | 2 | | 0.575099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025440 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 44 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= 0.440010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1673170731 4.5529291604 2 0.2717644801 7.3950876816 3 0.4400095621 11.9732692515 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.596484368309868 @@ 3 2 -7.492036961322582 @@ 3 3 -7.323791879241951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9510 % Double Excitation Contribution : 10.0490 % ||T1||/||T2|| : 2.9919 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 | | 0.849308 | | 3 1 | 2 1 | 2 | | 0.420498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189685 Printed all double excitations greater than 0.063400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0515 % Double Excitation Contribution : 8.9485 % ||T1||/||T2|| : 3.1898 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 | | -0.423051 | | 3 1 | 2 1 | 2 | | 0.855249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190842 Printed all double excitations greater than 0.059828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5656 % Double Excitation Contribution : 9.4344 % ||T1||/||T2|| : 3.0983 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 | | -0.950417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.110424 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170687 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.108347 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.140188 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 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= 0.440010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167317 4.552929 2 0.271764 7.395088 3 0.440010 11.973269 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 -7.323791879241951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9510 % Double Excitation Contribution : 10.0490 % ||T1||/||T2|| : 2.9919 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 | | 0.849308 | | 3 1 | 2 1 | 2 | | 0.420498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189685 Printed all double excitations greater than 0.063400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0515 % Double Excitation Contribution : 8.9485 % ||T1||/||T2|| : 3.1898 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 | | -0.423051 | | 3 1 | 2 1 | 2 | | 0.855249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190842 Printed all double excitations greater than 0.059828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5656 % Double Excitation Contribution : 9.4344 % ||T1||/||T2|| : 3.0983 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 | | -0.950417 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.110424 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170687 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.108347 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.140188 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.129802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.190332 Printed all double excitations greater than 0.061431 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= 0.271764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167317 4.552929 2 0.271764 7.395088 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 -7.492036961322581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9510 % Double Excitation Contribution : 10.0490 % ||T1||/||T2|| : 2.9919 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 | | 0.849308 | | 3 1 | 2 1 | 2 | | 0.420498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189685 Printed all double excitations greater than 0.063400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0515 % Double Excitation Contribution : 8.9485 % ||T1||/||T2|| : 3.1898 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 | | -0.423051 | | 3 1 | 2 1 | 2 | | 0.855249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.084284 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.072587 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117755 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133355 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.119529 | | 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.091085 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.101553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.190842 Printed all double excitations greater than 0.059828 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167317 4.552929 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 -7.596484368309868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9510 % Double Excitation Contribution : 10.0490 % ||T1||/||T2|| : 2.9919 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 | | 0.849308 | | 3 1 | 2 1 | 2 | | 0.420498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.121008 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154719 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.111597 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.114406 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.108281 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071285 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.076176 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.067954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189685 Printed all double excitations greater than 0.063400 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 84 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= 0.402245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1442669615 3.9257037192 2 0.2567957133 6.9877668181 3 0.4022448616 10.9456394762 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.619534479847678 @@ 3 2 -7.507005728083620 @@ 3 3 -7.361556579760811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3820 % Double Excitation Contribution (+/-): 0.0000 % / 1.6180 % ||T1||/||T2|| : 7.7978 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 | | 0.789068 | | 3 1 | 2 1 | 2 | | 0.575099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8166 % Double Excitation Contribution (+/-): 0.0000 % / 2.1834 % ||T1||/||T2|| : 6.6933 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 | | -0.581428 | | 3 1 | 2 1 | 2 | | 0.786599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197805 Printed all double excitations greater than 0.029553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9959 % Double Excitation Contribution (+/-): 0.0000 % / 2.0041 % ||T1||/||T2|| : 6.9927 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 | | 0.199724 | | 3 1 | 3 1 | 3 | | -0.967264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.065622 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.073064 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051058 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.048743 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.197986 Printed all double excitations greater than 0.028313 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= 0.402245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144267 3.925704 2 0.256796 6.987767 3 0.402245 10.945639 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 -7.361556579760811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3820 % Double Excitation Contribution (+/-): 0.0000 % / 1.6180 % ||T1||/||T2|| : 7.7978 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 | | 0.789068 | | 3 1 | 2 1 | 2 | | 0.575099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8166 % Double Excitation Contribution (+/-): 0.0000 % / 2.1834 % ||T1||/||T2|| : 6.6933 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 | | -0.581428 | | 3 1 | 2 1 | 2 | | 0.786599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197805 Printed all double excitations greater than 0.029553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9959 % Double Excitation Contribution (+/-): 0.0000 % / 2.0041 % ||T1||/||T2|| : 6.9927 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 | | 0.199724 | | 3 1 | 3 1 | 3 | | -0.967264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.065622 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.073064 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051058 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.048743 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.047879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.197986 Printed all double excitations greater than 0.028313 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= 0.256796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144267 3.925704 2 0.256796 6.987767 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 -7.507005728083620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3820 % Double Excitation Contribution (+/-): 0.0000 % / 1.6180 % ||T1||/||T2|| : 7.7978 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 | | 0.789068 | | 3 1 | 2 1 | 2 | | 0.575099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8166 % Double Excitation Contribution (+/-): 0.0000 % / 2.1834 % ||T1||/||T2|| : 6.6933 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 | | -0.581428 | | 3 1 | 2 1 | 2 | | 0.786599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041844 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.056240 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039452 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.047272 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.043441 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045715 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061222 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.040390 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.042436 | | 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.037231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197805 Printed all double excitations greater than 0.029553 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144267 3.925704 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 -7.619534479847678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3820 % Double Excitation Contribution (+/-): 0.0000 % / 1.6180 % ||T1||/||T2|| : 7.7978 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 | | 0.789068 | | 3 1 | 2 1 | 2 | | 0.575099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.045112 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061966 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.042660 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.048489 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.044217 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.034620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025440 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 26 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= 0.664196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4165336429 11.3344569921 2 0.5539463494 15.0736469440 3 0.6641958263 18.0736878189 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.347267798531200 @@ 4 2 -7.209855092030022 @@ 4 3 -7.099605615131195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1088 % Double Excitation Contribution : 13.8912 % ||T1||/||T2|| : 2.4897 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 | | 0.927948 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076331 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104254 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.104254 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.137926 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.080769 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.080769 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109243 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.146891 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.107700 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.109769 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.103205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.927948 Printed all double excitations greater than 0.074542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4567 % Double Excitation Contribution : 96.5433 % ||T1||/||T2|| : 0.1892 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 | | -0.185922 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.431182 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.461723 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.461723 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.397923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8973 Printed all single excitations greater than 0.037184 Printed all double excitations greater than 0.196513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | -0.655172 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.246187 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.655173 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.246187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.664196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416534 11.334457 2 0.553946 15.073647 3 0.664196 18.073688 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 -7.099605615131195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1088 % Double Excitation Contribution : 13.8912 % ||T1||/||T2|| : 2.4897 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 | | 0.927948 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076331 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104254 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.104254 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.137926 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.080769 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.080769 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109243 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.146891 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.107700 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.109769 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.103205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.927948 Printed all double excitations greater than 0.074542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4567 % Double Excitation Contribution : 96.5433 % ||T1||/||T2|| : 0.1892 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 | | -0.185922 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.431182 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.461723 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.461723 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.397923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8973 Printed all single excitations greater than 0.185922 Printed all double excitations greater than 0.196513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 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 | 2 1 1 1 | 2 1 | 2 | -0.655172 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.246187 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.655173 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.246187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 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= 0.553946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416534 11.334457 2 0.553946 15.073647 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 -7.209855092030022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1088 % Double Excitation Contribution : 13.8912 % ||T1||/||T2|| : 2.4897 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 | | 0.927948 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076331 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104254 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.104254 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.137926 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.080769 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.080769 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109243 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.146891 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.107700 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.109769 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.103205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.927948 Printed all double excitations greater than 0.074542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4567 % Double Excitation Contribution : 96.5433 % ||T1||/||T2|| : 0.1892 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 | | -0.185922 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.431182 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.461723 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.461723 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.397923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8973 Printed all single excitations greater than 0.037184 Printed all double excitations greater than 0.196513 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416534 11.334457 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 -7.347267798531200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1088 % Double Excitation Contribution : 13.8912 % ||T1||/||T2|| : 2.4897 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 | | 0.927948 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076331 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.104254 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.104254 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.137926 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.080769 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.080769 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.109243 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.146891 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.107700 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.109769 | | 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.103205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.927948 Printed all double excitations greater than 0.074542 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51 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= 0.669127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4200601005 11.4304167856 2 0.5307757846 14.4431438049 3 0.6691269433 18.2078703397 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.343741340899130 @@ 4 2 -7.233025656756586 @@ 4 3 -7.094674498074514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8544 % Double Excitation Contribution (+/-): 0.0000 % / 2.1456 % ||T1||/||T2|| : 6.7532 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 | | 0.989214 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.062377 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081012 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059064 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.058118 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.989214 Printed all double excitations greater than 0.029296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4431 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 | -0.418826 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.468960 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.468962 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.457385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9080 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 : 18.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2939 % Double Excitation Contribution (+/-): 0.0000 % / 99.7061 % ||T1||/||T2|| : 0.0543 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 | | 0.054214 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.653207 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.242923 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.653218 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.242894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.054214 Printed all double excitations greater than 0.199706 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= 0.669127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420060 11.430417 2 0.530776 14.443144 3 0.669127 18.207870 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 -7.094674498074514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8544 % Double Excitation Contribution (+/-): 0.0000 % / 2.1456 % ||T1||/||T2|| : 6.7532 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 | | 0.989214 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.062377 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081012 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059064 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.058118 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.989214 Printed all double excitations greater than 0.029296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4431 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 | -0.418826 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.468960 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.468962 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.457385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9080 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 : 18.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2939 % Double Excitation Contribution (+/-): 0.0000 % / 99.7061 % ||T1||/||T2|| : 0.0543 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 | | 0.054214 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.653207 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.242923 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.653218 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.242894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.010843 Printed all double excitations greater than 0.199706 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= 0.530776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420060 11.430417 2 0.530776 14.443144 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 -7.233025656756585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8544 % Double Excitation Contribution (+/-): 0.0000 % / 2.1456 % ||T1||/||T2|| : 6.7532 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 | | 0.989214 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.062377 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081012 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059064 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.058118 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.989214 Printed all double excitations greater than 0.029296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4431 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 | -0.418826 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.468960 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.468962 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.457385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9080 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= 0.420060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.420060 11.430417 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 -7.343741340899130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8544 % Double Excitation Contribution (+/-): 0.0000 % / 2.1456 % ||T1||/||T2|| : 6.7532 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 | | 0.989214 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.062377 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.081012 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.059064 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.058118 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.989214 Printed all double excitations greater than 0.029296 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.7281398792 Total MP2 energy: -7.7532467946 Total CC2 energy: -7.7533151246 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1310905 | 3.56715 | 28771.029 | 96.92 | | ^1A1 | 2 | 0.2457365 | 6.68683 | 53932.929 | 96.89 | | ^1A1 | 3 | 0.2700448 | 7.34829 | 59267.974 | 96.18 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1101577 | 2.99754 | 24176.824 | 99.55 | | ^3A1 | 2 | 0.2155445 | 5.86527 | 47306.559 | 99.33 | | ^3A1 | 3 | 0.2691216 | 7.32317 | 59065.358 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1771682 | 4.82099 | 38883.932 | 95.85 | | ^1B1 | 2 | 0.2793221 | 7.60074 | 61304.115 | 96.40 | | ^1B1 | 3 | 0.4516067 | 12.28884 | 99116.205 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1476281 | 4.01717 | 32400.630 | 99.54 | | ^3B1 | 2 | 0.2627682 | 7.15029 | 57670.943 | 99.13 | | ^3B1 | 3 | 0.4087836 | 11.12357 | 89717.630 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1771682 | 4.82099 | 38883.932 | 95.85 | | ^1B2 | 2 | 0.2793221 | 7.60074 | 61304.115 | 96.40 | | ^1B2 | 3 | 0.4516067 | 12.28884 | 99116.205 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1476281 | 4.01717 | 32400.630 | 99.54 | | ^3B2 | 2 | 0.2627682 | 7.15029 | 57670.943 | 99.13 | | ^3B2 | 3 | 0.4087836 | 11.12357 | 89717.630 | 99.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4325016 | 11.76897 | 94923.117 | 95.53 | | ^1A2 | 2 | 0.7185597 | 19.55300 | 157705.621 | 0.21 | | ^1A2 | 3 | 0.8503258 | 23.13854 | 186624.938 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4287806 | 11.66771 | 94106.473 | 99.46 | | ^3A2 | 2 | 0.7179105 | 19.53534 | 157563.135 | 0.00 | | ^3A2 | 3 | 0.8503286 | 23.13862 | 186625.557 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6222246679 2 ^1A1 -7.5075786154 3 ^1A1 -7.4832703629 1 ^3A1 -7.6431574104 2 ^3A1 -7.5377705806 3 ^3A1 -7.4841935494 1 ^1B1 -7.5761468943 2 ^1B1 -7.4739930204 3 ^1B1 -7.3017084636 1 ^3B1 -7.6056869916 2 ^3B1 -7.4905469732 3 ^3B1 -7.3445315221 1 ^1B2 -7.5761468943 2 ^1B2 -7.4739930204 3 ^1B2 -7.3017084636 1 ^3B2 -7.6056869916 2 ^3B2 -7.4905469732 3 ^3B2 -7.3445315221 1 ^1A2 -7.3208135743 2 ^1A2 -7.0347554367 3 ^1A2 -6.9029893306 1 ^3A2 -7.3245344822 2 ^3A2 -7.0354046518 3 ^3A2 -6.9029865112 Total SCF energy: -7.7281398792 Total RSTAR energy: -7.7533151246 Total CCSD energy: -7.7638014413 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1225302 | 3.33422 | 26892.272 | 91.28 | | ^1A1 | 2 | 0.2352130 | 6.40047 | 51623.286 | 91.63 | | ^1A1 | 3 | 0.2634662 | 7.16928 | 57824.138 | 91.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1089239 | 2.96397 | 23906.023 | 98.80 | | ^3A1 | 2 | 0.2110461 | 5.74286 | 46319.259 | 98.18 | | ^3A1 | 3 | 0.2623542 | 7.13902 | 57580.082 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1673171 | 4.55293 | 36721.853 | 89.95 | | ^1B1 | 2 | 0.2717645 | 7.39509 | 59645.409 | 91.05 | | ^1B1 | 3 | 0.4400096 | 11.97327 | 96570.936 | 90.57 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1442670 | 3.92570 | 31662.938 | 98.38 | | ^3B1 | 2 | 0.2567957 | 6.98777 | 56360.144 | 97.82 | | ^3B1 | 3 | 0.4022449 | 10.94564 | 88282.542 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1673171 | 4.55293 | 36721.853 | 89.95 | | ^1B2 | 2 | 0.2717645 | 7.39509 | 59645.409 | 91.05 | | ^1B2 | 3 | 0.4400096 | 11.97327 | 96570.936 | 90.57 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1442670 | 3.92570 | 31662.938 | 98.38 | | ^3B2 | 2 | 0.2567957 | 6.98777 | 56360.144 | 97.82 | | ^3B2 | 3 | 0.4022449 | 10.94564 | 88282.542 | 98.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4165336 | 11.33446 | 91418.567 | 86.11 | | ^1A2 | 2 | 0.5539463 | 15.07365 | 121577.170 | 3.46 | | ^1A2 | 3 | 0.6641958 | 18.07369 | 145774.133 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4200601 | 11.43042 | 92192.535 | 97.85 | | ^3A2 | 2 | 0.5307758 | 14.44314 | 116491.819 | 0.00 | | ^3A2 | 3 | 0.6691269 | 18.20787 | 146856.388 | 0.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6412712338 2 ^1A1 -7.5285884420 3 ^1A1 -7.5003352802 1 ^3A1 -7.6548775830 2 ^3A1 -7.5527553653 3 ^3A1 -7.5014472824 1 ^1B1 -7.5964843675 2 ^1B1 -7.4920369606 3 ^1B1 -7.3237918784 1 ^3B1 -7.6195344786 2 ^3B1 -7.5070057264 3 ^3B1 -7.3615565784 1 ^1B2 -7.5964843675 2 ^1B2 -7.4920369606 3 ^1B2 -7.3237918784 1 ^3B2 -7.6195344786 2 ^3B2 -7.5070057264 3 ^3B2 -7.3615565784 1 ^1A2 -7.3472677978 2 ^1A2 -7.2098550919 3 ^1A2 -7.0996056151 1 ^3A2 -7.3437413395 2 ^3A2 -7.2330256568 3 ^3A2 -7.0946744981 Total SCF energy: -7.7281398792 Total RSTAR energy: -7.7638014413 Total CC3 energy: -7.7638014414 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1225302 | 3.33422 | 26892.272 | 91.28 | | ^1A1 | 2 | 0.2352130 | 6.40047 | 51623.285 | 91.63 | | ^1A1 | 3 | 0.2634662 | 7.16928 | 57824.138 | 91.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1089239 | 2.96397 | 23906.023 | 98.80 | | ^3A1 | 2 | 0.2110461 | 5.74286 | 46319.259 | 98.18 | | ^3A1 | 3 | 0.2623542 | 7.13902 | 57580.081 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1673171 | 4.55293 | 36721.853 | 89.95 | | ^1B1 | 2 | 0.2717645 | 7.39509 | 59645.409 | 91.05 | | ^1B1 | 3 | 0.4400096 | 11.97327 | 96570.936 | 90.57 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1442670 | 3.92570 | 31662.938 | 98.38 | | ^3B1 | 2 | 0.2567957 | 6.98777 | 56360.144 | 97.82 | | ^3B1 | 3 | 0.4022449 | 10.94564 | 88282.542 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1673171 | 4.55293 | 36721.853 | 89.95 | | ^1B2 | 2 | 0.2717645 | 7.39509 | 59645.409 | 91.05 | | ^1B2 | 3 | 0.4400096 | 11.97327 | 96570.936 | 90.57 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1442670 | 3.92570 | 31662.938 | 98.38 | | ^3B2 | 2 | 0.2567957 | 6.98777 | 56360.144 | 97.82 | | ^3B2 | 3 | 0.4022449 | 10.94564 | 88282.542 | 98.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4165336 | 11.33446 | 91418.567 | 86.11 | | ^1A2 | 2 | 0.5539463 | 15.07365 | 121577.170 | 3.46 | | ^1A2 | 3 | 0.6641958 | 18.07369 | 145774.133 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4200601 | 11.43042 | 92192.535 | 97.85 | | ^3A2 | 2 | 0.5307758 | 14.44314 | 116491.819 | 0.00 | | ^3A2 | 3 | 0.6691269 | 18.20787 | 146856.388 | 0.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6412712346 2 ^1A1 -7.5285884447 3 ^1A1 -7.5003352810 1 ^3A1 -7.6548775843 2 ^3A1 -7.5527553656 3 ^3A1 -7.5014472840 1 ^1B1 -7.5964843683 2 ^1B1 -7.4920369613 3 ^1B1 -7.3237918792 1 ^3B1 -7.6195344798 2 ^3B1 -7.5070057281 3 ^3B1 -7.3615565798 1 ^1B2 -7.5964843683 2 ^1B2 -7.4920369613 3 ^1B2 -7.3237918792 1 ^3B2 -7.6195344798 2 ^3B2 -7.5070057281 3 ^3B2 -7.3615565798 1 ^1A2 -7.3472677985 2 ^1A2 -7.2098550920 3 ^1A2 -7.0996056151 1 ^3A2 -7.3437413409 2 ^3A2 -7.2330256568 3 ^3A2 -7.0946744981 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 134.648 19.858 Date and time (Linux) : Wed Oct 9 17:21:34 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 15 seconds Total wall time used in DALTON: 19.92 seconds Date and time (Linux) : Wed Oct 9 17:21:34 2019 Host name : nazare020.cluster