************************************************************************ *************** 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 17:20:57 2019 Host name : nazare078.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 1.000 ******************************************************************* *********** 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 -0.12560398 Isotope 1 1 : 0.00000000 0.00000000 0.87439602 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 -0.1256039821 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8743960179 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 : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.246772 0.000000 1.000000 0.000000 IC 0.246772 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 2047960.77 MHz ( 68.312618 cm-1) @ Nuclear repulsion energy : 3.000000000000 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 0.49758407 1.26473248 4.21869344 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: 0.02 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 -2.635787 -0.448543 -0.147613 -0.072057 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 17:20:57 2019 Host name : nazare078.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 -7.14057055572 1.39D+00 -7.14D+00 2 0 0 0 Virial theorem: -V/T = 1.758560 @ MULPOP Li 0.39; H -0.39; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.24012005610 2.71D-01 -9.95D-02 2 0 0 0 Virial theorem: -V/T = 1.829789 @ MULPOP Li -0.85; H 0.85; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.24864345282 5.76D-02 -8.52D-03 2 0 0 0 Virial theorem: -V/T = 1.840070 @ MULPOP Li -1.13; H 1.13; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.25016709231 2.81D-02 -1.52D-03 2 0 0 0 Virial theorem: -V/T = 1.840894 @ MULPOP Li -1.17; H 1.17; ----------------------------------------------------------------------------- @ 5 -7.25083518147 8.33D-03 -6.68D-04 2 0 0 0 Virial theorem: -V/T = 1.840519 @ MULPOP Li -1.20; H 1.20; ----------------------------------------------------------------------------- @ 6 -7.25091307506 1.81D-03 -7.79D-05 2 0 0 0 Virial theorem: -V/T = 1.840402 @ MULPOP Li -1.21; H 1.21; ----------------------------------------------------------------------------- @ 7 -7.25091661563 1.80D-04 -3.54D-06 2 0 0 0 Virial theorem: -V/T = 1.840393 @ MULPOP Li -1.21; H 1.21; ----------------------------------------------------------------------------- @ 8 -7.25091662195 4.99D-05 -6.32D-09 2 0 0 0 Virial theorem: -V/T = 1.840396 @ MULPOP Li -1.21; H 1.21; ----------------------------------------------------------------------------- @ 9 -7.25091662325 4.44D-06 -1.30D-09 2 0 0 0 Virial theorem: -V/T = 1.840397 @ MULPOP Li -1.21; H 1.21; ----------------------------------------------------------------------------- @ 10 -7.25091662326 6.95D-07 -1.10D-11 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -7.250916623259 6.95D-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 -2.81033000 -0.27945850 -0.00484748 0.08679703 0.12394124 0.34902608 0.36255994 0.63162459 0.78475104 1.58875503 3.50204360 2 B1 0.04041262 0.14925100 0.36249968 1.43565902 3 B2 0.04041262 0.14925100 0.36249968 1.43565902 4 A2 0.36255994 E(LUMO) : -0.00484748 au (symmetry 1) - E(HOMO) : -0.27945850 au (symmetry 1) ------------------------------------------ gap : 0.27461102 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.021 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.250916623259 @ Nuclear repulsion: 3.000000000000 @ Electronic energy: -10.250916623259 @ Final gradient norm: 0.000000694555 Date and time (Linux) : Wed Oct 9 17:20:57 2019 Host name : nazare078.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 1.0613 0.1199 -0.0877 0.1275 0.1842 0.0860 -0.0000 2 Li :s 0.2265 1.3119 -0.2060 0.4297 0.9185 0.3640 -0.0000 3 Li :s -0.0549 -0.0874 0.8481 -0.4534 -1.6590 0.1229 0.0000 4 Li :pz 0.0762 0.6290 -0.4246 0.8122 -0.6353 -0.0224 -0.0000 5 Li :pz -0.0093 -0.1141 -0.3839 -1.1834 0.1878 0.0972 0.0000 6 Li :dxx -0.0062 -0.0704 -0.0254 -0.0470 0.1143 -0.3653 -0.5000 7 Li :dyy -0.0062 -0.0704 -0.0254 -0.0470 0.1143 -0.3653 0.5000 8 Li :dzz 0.0067 -0.0365 0.0032 -0.0029 0.1604 0.4930 0.0000 9 H :s 0.2061 0.8778 -0.3324 0.2972 0.1953 0.3087 0.0000 10 H :s -0.3628 -0.9467 0.3210 -0.4369 0.1942 -0.5381 0.0000 11 H :pz -0.0219 -0.0022 0.0161 -0.0301 -0.0458 -0.0160 0.0000 Orbital 8 9 10 11 1 Li :s 0.0242 -0.4611 -4.4969 5.5712 2 Li :s 1.4388 -1.6498 -13.2899 11.7235 3 Li :s 0.7788 0.4354 1.6804 -1.3365 4 Li :pz -0.6155 -0.0362 -2.8472 2.1171 5 Li :pz 0.1772 -0.2843 0.5322 -0.3810 6 Li :dxx -0.7424 -0.1979 1.7187 -1.5585 7 Li :dyy -0.7424 -0.1979 1.7187 -1.5585 8 Li :dzz -0.9089 -0.1020 1.0999 -1.3267 9 H :s 0.1824 -2.9224 -0.9405 -1.0192 10 H :s 0.8299 4.5663 7.8282 -5.3825 11 H :pz 0.1330 -0.0120 1.3361 0.8464 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.1670 -1.2648 0.1037 -0.5957 2 Li :px 0.8818 0.9374 -0.0215 0.2694 3 Li :dxz -0.0616 0.0772 0.9937 -0.2614 4 H :px 0.0259 -0.0019 0.0077 1.1323 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.1670 -1.2648 0.1037 -0.5957 2 Li :py 0.8818 0.9374 -0.0215 0.2694 3 Li :dyz -0.0616 0.0772 0.9937 -0.2614 4 H :py 0.0259 -0.0019 0.0077 1.1323 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 17:20:57 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 -2.8103 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 : -7.2751640737772840 Iter. 1: Coupled cluster CC2 energy : -7.2751613914734596 Iter. 2: Coupled cluster CC2 energy : -7.2752771498872058 Iter. 3: Coupled cluster CC2 energy : -7.2752909562473054 Iter. 4: Coupled cluster CC2 energy : -7.2752914152129664 Iter. 5: Coupled cluster CC2 energy : -7.2752926816806438 Iter. 6: Coupled cluster CC2 energy : -7.2752926670602998 Iter. 7: Coupled cluster CC2 energy : -7.2752926424887230 Iter. 8: Coupled cluster CC2 energy : -7.2752926437218060 CC2 energy converged to within 0.10D-07 is -7.275292643722 Final 2-norm of the CC vector function: 9.31179820D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.2509166233 Total MP2 energy: -7.2751640738 Total CC2 energy: -7.2752926437 +--------------------------------------------+ ! 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 0.0779444494 2.1209763601 2 0.2161725599 5.8823545828 3 0.2300675402 6.2604562310 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.197348194304947 @@ 1 2 -7.059120083832102 @@ 1 3 -7.045225103509239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3443 % Double Excitation Contribution : 2.6557 % ||T1||/||T2|| : 6.0543 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 | | 0.906134 | | 1 1 | 2 1 | 2 | | -0.212487 | | 1 1 | 3 1 | 3 | | 0.320845 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.096370 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078779 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.055288 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.038580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.032593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1572 % Double Excitation Contribution : 2.8428 % ||T1||/||T2|| : 5.8461 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 | | 0.286943 | | 1 1 | 2 1 | 2 | | 0.914930 | | 1 1 | 3 1 | 3 | | -0.220992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059261 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.048941 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.054174 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.035786 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.085641 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.046799 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.052680 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.035357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7689 % Double Excitation Contribution : 4.2311 % ||T1||/||T2|| : 4.7576 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 | | -0.246579 | | 1 1 | 2 1 | 2 | | 0.295681 | | 1 1 | 3 1 | 3 | | 0.895954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.052456 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.114425 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105745 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.054516 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.049199 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.045213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.195723 Printed all double excitations greater than 0.041139 -------------------------- 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 0.0474959367 1.2924301819 2 0.1904076549 5.1812558548 3 0.2232426217 6.0747407511 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.227796707022109 @@ 1 2 -7.084884988791287 @@ 1 3 -7.052050022022323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7094 % Double Excitation Contribution (+/-): 0.0000 % / 0.2906 % ||T1||/||T2|| : 18.5232 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 | | 0.881411 | | 1 1 | 2 1 | 2 | | -0.363665 | | 1 1 | 3 1 | 3 | | 0.242752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.020277 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.013751 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.029824 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.018787 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.018748 | | 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.011365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199709 Printed all double excitations greater than 0.010782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3268 % Double Excitation Contribution (+/-): 0.0000 % / 0.6732 % ||T1||/||T2|| : 12.1465 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 | | 0.259066 | | 1 1 | 2 1 | 2 | | 0.854445 | | 1 1 | 3 1 | 3 | | 0.410435 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.057348 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022197 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020424 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.029293 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.025393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1680 % Double Excitation Contribution (+/-): 0.0000 % / 0.8320 % ||T1||/||T2|| : 10.9176 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 | | -0.369107 | | 1 1 | 2 1 | 2 | | -0.297996 | | 1 1 | 3 1 | 3 | | 0.868322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047590 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.034680 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039847 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029991 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.026155 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.018402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018243 ******************************************************************************* -------------------------- 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 0.1383489827 3.7646673231 2 0.2370734462 6.4510966295 3 0.4187632835 11.3951286005 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.136943661029216 @@ 2 2 -7.038219197558807 @@ 2 3 -6.856529360216379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6638 % Double Excitation Contribution : 4.3362 % ||T1||/||T2|| : 4.6970 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 | | 0.872826 | | 2 1 | 2 1 | 2 | | -0.441209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116759 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.089145 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.074512 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.052221 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.043668 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049806 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.195616 Printed all double excitations greater than 0.041647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2242 % Double Excitation Contribution : 3.7758 % ||T1||/||T2|| : 5.0482 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 | | 0.436150 | | 2 1 | 2 1 | 2 | | 0.877980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068883 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064638 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.056995 | | 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.042432 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.088617 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066259 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.068072 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.041481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.196188 Printed all double excitations greater than 0.038863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5833 % Double Excitation Contribution : 3.4167 % ||T1||/||T2|| : 5.3167 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 | | -0.982126 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080425 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.064935 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.063798 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.068050 | | 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.043622 | | 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.059401 | | 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.060914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.196554 Printed all double excitations greater than 0.036969 ******************************************************************************* -------------------------- 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 0.0928034256 2.5253096691 2 0.2235759304 6.0838105426 3 0.3725782368 10.1383695490 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.182489218154133 @@ 2 2 -7.051716713308592 @@ 2 3 -6.902714406952929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6858 % Double Excitation Contribution (+/-): 0.0000 % / 0.3142 % ||T1||/||T2|| : 17.8122 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 | | 0.761259 | | 2 1 | 2 1 | 2 | | -0.623447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.026646 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.024659 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.017748 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.018566 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.015538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199686 Printed all double excitations greater than 0.011211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1065 % Double Excitation Contribution (+/-): 0.0000 % / 0.8935 % ||T1||/||T2|| : 10.5318 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 | | 0.634841 | | 2 1 | 2 1 | 2 | | 0.758577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043598 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038194 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025393 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.026023 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021482 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.036285 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030079 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.020130 | | 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.019893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5248 % Double Excitation Contribution (+/-): 0.0000 % / 0.4752 % ||T1||/||T2|| : 14.4717 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 | | -0.979103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.040478 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.030714 | | 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.025390 | | 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.019368 | | 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.017138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013787 ******************************************************************************* -------------------------- 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 0.1383489827 3.7646673231 2 0.2370734462 6.4510966295 3 0.4187632835 11.3951286005 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.136943661029214 @@ 3 2 -7.038219197558807 @@ 3 3 -6.856529360216379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6638 % Double Excitation Contribution : 4.3362 % ||T1||/||T2|| : 4.6970 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 | | 0.872826 | | 3 1 | 2 1 | 2 | | -0.441209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.116759 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.089145 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.074512 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.052221 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.043668 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049806 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.195616 Printed all double excitations greater than 0.041647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2242 % Double Excitation Contribution : 3.7758 % ||T1||/||T2|| : 5.0482 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 | | 0.436150 | | 3 1 | 2 1 | 2 | | 0.877980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.068883 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064638 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.056995 | | 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.042432 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.088617 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066259 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.068072 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.041481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.196188 Printed all double excitations greater than 0.038863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5833 % Double Excitation Contribution : 3.4167 % ||T1||/||T2|| : 5.3167 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 | | -0.982126 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080425 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.064935 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.063798 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.068050 | | 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.043622 | | 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.059401 | | 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.060914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.196554 Printed all double excitations greater than 0.036969 ******************************************************************************* -------------------------- 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 0.0928034256 2.5253096691 2 0.2235759304 6.0838105426 3 0.3725782368 10.1383695490 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.182489218154134 @@ 3 2 -7.051716713308592 @@ 3 3 -6.902714406952930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6858 % Double Excitation Contribution (+/-): 0.0000 % / 0.3142 % ||T1||/||T2|| : 17.8122 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 | | 0.761259 | | 3 1 | 2 1 | 2 | | -0.623447 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.026646 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.024659 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.017748 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.018566 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.015538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199686 Printed all double excitations greater than 0.011211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1065 % Double Excitation Contribution (+/-): 0.0000 % / 0.8935 % ||T1||/||T2|| : 10.5318 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 | | 0.634841 | | 3 1 | 2 1 | 2 | | 0.758577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043598 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038194 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.025393 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.026023 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021482 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.036285 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030079 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.020130 | | 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.019893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5248 % Double Excitation Contribution (+/-): 0.0000 % / 0.4752 % ||T1||/||T2|| : 14.4717 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 | | -0.979103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.040478 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.030714 | | 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.025390 | | 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.019368 | | 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.017138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.013787 ******************************************************************************* -------------------------- 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. 2 Start vector guessed from diagonal ... selected element no. 1 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 0.3921987195 10.6722700443 2 0.6416117459 17.4591437317 3 0.7485806311 20.3699151653 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -6.883093924172779 @@ 4 2 -6.633680897807809 @@ 4 3 -6.526712012610280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1412 % Double Excitation Contribution : 5.8588 % ||T1||/||T2|| : 4.0085 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 | | 0.970264 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089622 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.075078 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.075078 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.082361 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.099992 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.078889 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.084213 | | 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.051811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.970264 Printed all double excitations greater than 0.048410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6629 % Double Excitation Contribution : 99.3371 % ||T1||/||T2|| : 0.0817 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 | | 0.081420 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.995822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9991 Printed all single excitations greater than 0.081420 Printed all double excitations greater than 0.199336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3699 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 | -0.707103 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707111 | +=============================================================================+ 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. 27 Start vector guessed from diagonal ... selected element no. 1 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 0.3859518215 10.5022833012 2 0.6397422443 17.4082720051 3 0.7485838765 20.3700034770 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -6.889340822226881 @@ 4 2 -6.635550399416224 @@ 4 3 -6.526708767217029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5550 % Double Excitation Contribution (+/-): 0.0000 % / 0.4450 % ||T1||/||T2|| : 14.9565 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 | | 0.997772 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.037617 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.032396 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.026978 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.021647 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.021343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.997772 Printed all double excitations greater than 0.013342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4083 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 : 20.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0037 % Double Excitation Contribution (+/-): 0.0000 % / 99.9963 % ||T1||/||T2|| : 0.0060 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 | | -0.006049 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999981 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001210 Printed all double excitations greater than 0.199996 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 : -7.2752926437218060 Iter. 1: Coupled cluster CCSD energy : -7.2827259029338549 Iter. 2: Coupled cluster CCSD energy : -7.2873324027214501 Iter. 3: Coupled cluster CCSD energy : -7.2876504653919492 Iter. 4: Coupled cluster CCSD energy : -7.2878696359811830 Iter. 5: Coupled cluster CCSD energy : -7.2878612854995151 Iter. 6: Coupled cluster CCSD energy : -7.2878983616672368 Iter. 7: Coupled cluster CCSD energy : -7.2879114285951045 Iter. 8: Coupled cluster CCSD energy : -7.2879073930922287 Iter. 9: Coupled cluster CCSD energy : -7.2879080573421291 Iter. 10: Coupled cluster CCSD energy : -7.2879084879478135 Iter. 11: Coupled cluster CCSD energy : -7.2879085319521737 Iter. 12: Coupled cluster CCSD energy : -7.2879085024096950 Iter. 13: Coupled cluster CCSD energy : -7.2879084996169849 CCSD energy converged to within 0.10D-07 is -7.287908499617 Final 2-norm of the CC vector function: 1.90325780D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.2509166233 Total RSTAR energy: -7.2752926437 Total CCSD energy: -7.2879084996 +--------------------------------------------+ ! 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 0.0697163773 1.8970791287 2 0.2089808884 5.6866592456 3 0.2198920127 5.9835660431 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.218192122306706 @@ 1 2 -7.078927611261974 @@ 1 3 -7.068016486885912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4437 % Double Excitation Contribution : 11.5563 % ||T1||/||T2|| : 2.7665 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 | | 0.866252 | | 1 1 | 2 1 | 2 | | -0.200683 | | 1 1 | 3 1 | 3 | | 0.300150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.191048 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.188774 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128432 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.082411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.188089 Printed all double excitations greater than 0.067989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0230 % Double Excitation Contribution : 9.9770 % ||T1||/||T2|| : 3.0038 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 | | 0.222860 | | 1 1 | 2 1 | 2 | | 0.921236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066352 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150687 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.179271 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101083 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.086486 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.111983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.189761 Printed all double excitations greater than 0.063173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3710 % Double Excitation Contribution : 13.6290 % ||T1||/||T2|| : 2.5174 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 | | -0.265484 | | 1 1 | 3 1 | 3 | | 0.881666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.083655 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.112303 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.205202 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.168413 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114585 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.077585 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.185872 Printed all double excitations greater than 0.073835 -------------------------- 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 0.0516327797 1.4049994059 2 0.1851723813 5.0387968121 3 0.2168557553 5.9009452757 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.236275719930248 @@ 1 2 -7.102736118337072 @@ 1 3 -7.071052744312349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1325 % Double Excitation Contribution (+/-): 0.0000 % / 0.8675 % ||T1||/||T2|| : 10.6899 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 | | 0.887411 | | 1 1 | 2 1 | 2 | | -0.341863 | | 1 1 | 3 1 | 3 | | 0.248828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041270 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022109 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048991 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031302 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9273 % Double Excitation Contribution (+/-): 0.0000 % / 3.0727 % ||T1||/||T2|| : 5.6164 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 | | 0.218106 | | 1 1 | 2 1 | 2 | | 0.869729 | | 1 1 | 3 1 | 3 | | 0.373329 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.128110 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046465 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039410 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045213 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.037682 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196903 Printed all double excitations greater than 0.035058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7132 % Double Excitation Contribution (+/-): 0.0000 % / 3.2868 % ||T1||/||T2|| : 5.4244 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 | | -0.352793 | | 1 1 | 2 1 | 2 | | -0.276624 | | 1 1 | 3 1 | 3 | | 0.868834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.076542 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.097390 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.039216 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.078245 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057660 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.038512 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.048744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.196686 Printed all double excitations greater than 0.036259 ******************************************************************************* -------------------------- 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 0.1263800909 3.4389772093 2 0.2295091177 6.2452607818 3 0.3696179980 10.0578173542 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.161528408739812 @@ 2 2 -7.058399381903818 @@ 2 3 -6.918290501627400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4805 % Double Excitation Contribution : 15.5195 % ||T1||/||T2|| : 2.3331 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 | | 0.818267 | | 2 1 | 2 1 | 2 | | -0.418463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.183827 Printed all double excitations greater than 0.078790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7729 % Double Excitation Contribution : 13.2271 % ||T1||/||T2|| : 2.5613 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 | | 0.425871 | | 2 1 | 2 1 | 2 | | 0.827781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093786 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.186304 Printed all double excitations greater than 0.072738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4583 % Double Excitation Contribution : 90.5417 % ||T1||/||T2|| : 0.3232 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 | | 0.195860 | | 2 1 | 2 1 | 2 | | -0.198479 | | 2 1 | 3 1 | 3 | | 0.122789 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.061509 Printed all double excitations greater than 0.190307 ******************************************************************************* -------------------------- 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 0.0939260299 2.5558572877 2 0.2167313565 5.8975602127 3 0.3202070628 8.7132774134 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.193982469688943 @@ 2 2 -7.071177143093604 @@ 2 3 -6.967701436788572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0999 % Double Excitation Contribution (+/-): 0.0000 % / 1.9001 % ||T1||/||T2|| : 7.1853 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 | | 0.772509 | | 2 1 | 2 1 | 2 | | -0.599424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6082 % Double Excitation Contribution (+/-): 0.0000 % / 3.3918 % ||T1||/||T2|| : 5.3369 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 | | 0.587841 | | 2 1 | 2 1 | 2 | | 0.779731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1321 % Double Excitation Contribution (+/-): 0.0000 % / 87.8679 % ||T1||/||T2|| : 0.3716 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 | | 0.304792 | | 2 1 | 2 1 | 2 | | -0.157552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.069662 Printed all double excitations greater than 0.187476 ******************************************************************************* -------------------------- 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 0.1263800909 3.4389772093 2 0.2295091177 6.2452607818 3 0.3696179980 10.0578173542 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.161528408739811 @@ 3 2 -7.058399381903818 @@ 3 3 -6.918290501627398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4805 % Double Excitation Contribution : 15.5195 % ||T1||/||T2|| : 2.3331 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 | | 0.818267 | | 3 1 | 2 1 | 2 | | -0.418463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.183827 Printed all double excitations greater than 0.078790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7729 % Double Excitation Contribution : 13.2271 % ||T1||/||T2|| : 2.5613 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 | | 0.425871 | | 3 1 | 2 1 | 2 | | 0.827781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093786 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.186304 Printed all double excitations greater than 0.072738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4583 % Double Excitation Contribution : 90.5417 % ||T1||/||T2|| : 0.3232 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 | | 0.195860 | | 3 1 | 2 1 | 2 | | -0.198479 | | 3 1 | 3 1 | 3 | | 0.122789 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.061509 Printed all double excitations greater than 0.190307 ******************************************************************************* -------------------------- 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 0.0939260299 2.5558572877 2 0.2167313565 5.8975602127 3 0.3202070628 8.7132774134 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.193982469688942 @@ 3 2 -7.071177143093605 @@ 3 3 -6.967701436788571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0999 % Double Excitation Contribution (+/-): 0.0000 % / 1.9001 % ||T1||/||T2|| : 7.1853 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 | | 0.772509 | | 3 1 | 2 1 | 2 | | -0.599424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6082 % Double Excitation Contribution (+/-): 0.0000 % / 3.3918 % ||T1||/||T2|| : 5.3369 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 | | 0.587841 | | 3 1 | 2 1 | 2 | | 0.779731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1321 % Double Excitation Contribution (+/-): 0.0000 % / 87.8679 % ||T1||/||T2|| : 0.3716 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 | | 0.304792 | | 3 1 | 2 1 | 2 | | -0.157552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.069662 Printed all double excitations greater than 0.187476 ******************************************************************************* -------------------------- 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 0.3400587960 9.2534705520 2 0.4171179306 11.3503562701 3 0.4991784845 13.5833375305 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -6.947849703615317 @@ 4 2 -6.870790569028553 @@ 4 3 -6.788730015138131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5498 % Double Excitation Contribution : 58.4502 % ||T1||/||T2|| : 0.8431 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 | | 0.644591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.331877 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357416 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.357416 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.348475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.644591 Printed all double excitations greater than 0.152905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.7534 % Double Excitation Contribution : 58.2466 % ||T1||/||T2|| : 0.8467 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 | | 0.646169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.361519 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.320126 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.320126 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | 0.199429 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.299261 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.213525 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.171108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.646169 Printed all double excitations greater than 0.152639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5833 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 | -0.672040 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.672041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 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 0.3575031573 9.7281557684 2 0.3785012462 10.2995428346 3 0.5040554398 13.7160462355 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -6.930405342358870 @@ 4 2 -6.909407253406123 @@ 4 3 -6.783853059818750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7282 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 | 0.465700 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.481691 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.481691 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.444909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7866 % Double Excitation Contribution (+/-): 0.0000 % / 3.2134 % ||T1||/||T2|| : 5.4881 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 | | 0.983802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.115207 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.092160 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061903 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.037595 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.983802 Printed all double excitations greater than 0.035852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9113 % Double Excitation Contribution (+/-): 0.0000 % / 99.0887 % ||T1||/||T2|| : 0.0959 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 | | -0.095464 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.668077 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.668075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.019093 Printed all double excitations greater than 0.199087 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 : -7.2879084996169849 Iter. 1: Coupled cluster CC3 energy : -7.2879085044235641 CC3 energy converged to within 0.10D-07 is -7.287908504424 Final 2-norm of the CC vector function: 1.23567803D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.2509166233 Total RSTAR energy: -7.2879084996 Total CC3 energy: -7.2879085044 +--------------------------------------------+ ! 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= 0.219892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0697163904 1.8970794838 2 0.2089808947 5.6866594188 3 0.2198920180 5.9835661865 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.218192114063396 @@ 1 2 -7.078927609702671 @@ 1 3 -7.068016486424657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4437 % Double Excitation Contribution : 11.5563 % ||T1||/||T2|| : 2.7665 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 | | 0.866252 | | 1 1 | 2 1 | 2 | | -0.200683 | | 1 1 | 3 1 | 3 | | 0.300150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.191048 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.188774 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128432 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.082411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.188089 Printed all double excitations greater than 0.067989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0230 % Double Excitation Contribution : 9.9770 % ||T1||/||T2|| : 3.0038 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 | | 0.222860 | | 1 1 | 2 1 | 2 | | 0.921236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066352 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150687 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.179271 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101083 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.086486 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.111983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.189761 Printed all double excitations greater than 0.063173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3710 % Double Excitation Contribution : 13.6290 % ||T1||/||T2|| : 2.5174 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 | | -0.265484 | | 1 1 | 3 1 | 3 | | 0.881666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.083655 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.112303 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.205202 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.168413 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114585 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.077585 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.185872 Printed all double excitations greater than 0.073835 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= 0.219892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.069716 1.897079 2 0.208981 5.686659 3 0.219892 5.983566 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 -7.068016486424657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4437 % Double Excitation Contribution : 11.5563 % ||T1||/||T2|| : 2.7665 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 | | 0.866252 | | 1 1 | 2 1 | 2 | | -0.200683 | | 1 1 | 3 1 | 3 | | 0.300150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.191048 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.188774 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128432 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.082411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.188089 Printed all double excitations greater than 0.067989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0230 % Double Excitation Contribution : 9.9770 % ||T1||/||T2|| : 3.0038 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 | | 0.222860 | | 1 1 | 2 1 | 2 | | 0.921236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066352 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150687 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.179271 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101083 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.086486 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.111983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.189761 Printed all double excitations greater than 0.063173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3710 % Double Excitation Contribution : 13.6290 % ||T1||/||T2|| : 2.5174 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 | | -0.265484 | | 1 1 | 3 1 | 3 | | 0.881666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.083655 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.112303 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.205202 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.168413 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114585 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.077585 | | 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.109796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.185872 Printed all double excitations greater than 0.073835 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= 0.208981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.069716 1.897079 2 0.208981 5.686659 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 -7.078927609702671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4437 % Double Excitation Contribution : 11.5563 % ||T1||/||T2|| : 2.7665 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 | | 0.866252 | | 1 1 | 2 1 | 2 | | -0.200683 | | 1 1 | 3 1 | 3 | | 0.300150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.191048 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.188774 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128432 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.082411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.188089 Printed all double excitations greater than 0.067989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0230 % Double Excitation Contribution : 9.9770 % ||T1||/||T2|| : 3.0038 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 | | 0.222860 | | 1 1 | 2 1 | 2 | | 0.921236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066352 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150687 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.179271 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.101083 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.086486 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.111983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.189761 Printed all double excitations greater than 0.063173 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.069716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.069716 1.897079 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 -7.218192114063396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4437 % Double Excitation Contribution : 11.5563 % ||T1||/||T2|| : 2.7665 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 | | 0.866252 | | 1 1 | 2 1 | 2 | | -0.200683 | | 1 1 | 3 1 | 3 | | 0.300150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.191048 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.188774 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.128432 | | 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.082411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.188089 Printed all double excitations greater than 0.067989 -------------------------- 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= 0.216856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0516327818 1.4049994627 2 0.1851723913 5.0387970842 3 0.2168557650 5.9009455388 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.236275722647215 @@ 1 2 -7.102736113141899 @@ 1 3 -7.071052739452964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1325 % Double Excitation Contribution (+/-): 0.0000 % / 0.8675 % ||T1||/||T2|| : 10.6899 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 | | 0.887411 | | 1 1 | 2 1 | 2 | | -0.341863 | | 1 1 | 3 1 | 3 | | 0.248828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041270 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022109 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048991 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031302 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9273 % Double Excitation Contribution (+/-): 0.0000 % / 3.0727 % ||T1||/||T2|| : 5.6164 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 | | 0.218106 | | 1 1 | 2 1 | 2 | | 0.869729 | | 1 1 | 3 1 | 3 | | 0.373329 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.128110 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046465 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039410 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045213 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.037682 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196903 Printed all double excitations greater than 0.035058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7132 % Double Excitation Contribution (+/-): 0.0000 % / 3.2868 % ||T1||/||T2|| : 5.4244 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 | | -0.352793 | | 1 1 | 2 1 | 2 | | -0.276624 | | 1 1 | 3 1 | 3 | | 0.868834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.076542 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.097390 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.039216 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.078245 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057660 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.038512 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.048744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.196686 Printed all double excitations greater than 0.036259 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= 0.216856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051633 1.404999 2 0.185172 5.038797 3 0.216856 5.900946 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 -7.071052739452964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1325 % Double Excitation Contribution (+/-): 0.0000 % / 0.8675 % ||T1||/||T2|| : 10.6899 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 | | 0.887411 | | 1 1 | 2 1 | 2 | | -0.341863 | | 1 1 | 3 1 | 3 | | 0.248828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041270 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022109 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048991 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031302 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9273 % Double Excitation Contribution (+/-): 0.0000 % / 3.0727 % ||T1||/||T2|| : 5.6164 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 | | 0.218106 | | 1 1 | 2 1 | 2 | | 0.869729 | | 1 1 | 3 1 | 3 | | 0.373329 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.128110 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046465 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039410 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045213 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.037682 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196903 Printed all double excitations greater than 0.035058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7132 % Double Excitation Contribution (+/-): 0.0000 % / 3.2868 % ||T1||/||T2|| : 5.4244 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 | | -0.352793 | | 1 1 | 2 1 | 2 | | -0.276624 | | 1 1 | 3 1 | 3 | | 0.868834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.076542 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.097390 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.039216 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.078245 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.057660 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.038512 | | 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.048744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.196686 Printed all double excitations greater than 0.036259 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= 0.185172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051633 1.404999 2 0.185172 5.038797 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 -7.102736113141899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1325 % Double Excitation Contribution (+/-): 0.0000 % / 0.8675 % ||T1||/||T2|| : 10.6899 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 | | 0.887411 | | 1 1 | 2 1 | 2 | | -0.341863 | | 1 1 | 3 1 | 3 | | 0.248828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041270 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022109 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048991 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031302 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9273 % Double Excitation Contribution (+/-): 0.0000 % / 3.0727 % ||T1||/||T2|| : 5.6164 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 | | 0.218106 | | 1 1 | 2 1 | 2 | | 0.869729 | | 1 1 | 3 1 | 3 | | 0.373329 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.128110 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046465 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039410 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045213 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.037682 | | 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.055094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196903 Printed all double excitations greater than 0.035058 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.051633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.051633 1.404999 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 -7.236275722647215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1325 % Double Excitation Contribution (+/-): 0.0000 % / 0.8675 % ||T1||/||T2|| : 10.6899 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 | | 0.887411 | | 1 1 | 2 1 | 2 | | -0.341863 | | 1 1 | 3 1 | 3 | | 0.248828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041270 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.022109 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048991 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031302 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.035417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018628 ******************************************************************************* -------------------------- 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= 0.369618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1263800962 3.4389773532 2 0.2295091221 6.2452609023 3 0.3696180004 10.0578174196 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.161528408258141 @@ 2 2 -7.058399382281275 @@ 2 3 -6.918290504031500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4805 % Double Excitation Contribution : 15.5195 % ||T1||/||T2|| : 2.3331 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 | | 0.818267 | | 2 1 | 2 1 | 2 | | -0.418463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.183826 Printed all double excitations greater than 0.078790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7729 % Double Excitation Contribution : 13.2271 % ||T1||/||T2|| : 2.5613 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 | | 0.425871 | | 2 1 | 2 1 | 2 | | 0.827781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.186304 Printed all double excitations greater than 0.072738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4583 % Double Excitation Contribution : 90.5417 % ||T1||/||T2|| : 0.3232 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 | | 0.195860 | | 2 1 | 2 1 | 2 | | -0.198479 | | 2 1 | 3 1 | 3 | | 0.122789 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.061509 Printed all double excitations greater than 0.190307 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= 0.369618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126380 3.438977 2 0.229509 6.245261 3 0.369618 10.057817 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 -6.918290504031500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4805 % Double Excitation Contribution : 15.5195 % ||T1||/||T2|| : 2.3331 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 | | 0.818267 | | 2 1 | 2 1 | 2 | | -0.418463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.183826 Printed all double excitations greater than 0.078790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7729 % Double Excitation Contribution : 13.2271 % ||T1||/||T2|| : 2.5613 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 | | 0.425871 | | 2 1 | 2 1 | 2 | | 0.827781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.186304 Printed all double excitations greater than 0.072738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4583 % Double Excitation Contribution : 90.5417 % ||T1||/||T2|| : 0.3232 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 | | 0.195860 | | 2 1 | 2 1 | 2 | | -0.198479 | | 2 1 | 3 1 | 3 | | 0.122789 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 | | 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 | | 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.061509 Printed all double excitations greater than 0.190307 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= 0.229509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126380 3.438977 2 0.229509 6.245261 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 -7.058399382281276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4805 % Double Excitation Contribution : 15.5195 % ||T1||/||T2|| : 2.3331 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 | | 0.818267 | | 2 1 | 2 1 | 2 | | -0.418463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.183826 Printed all double excitations greater than 0.078790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7729 % Double Excitation Contribution : 13.2271 % ||T1||/||T2|| : 2.5613 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 | | 0.425871 | | 2 1 | 2 1 | 2 | | 0.827781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 | | 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 | | 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.186304 Printed all double excitations greater than 0.072738 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126380 3.438977 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 -7.161528408258141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4805 % Double Excitation Contribution : 15.5195 % ||T1||/||T2|| : 2.3331 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 | | 0.818267 | | 2 1 | 2 1 | 2 | | -0.418463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 | | 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 | | 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.183826 Printed all double excitations greater than 0.078790 ******************************************************************************* -------------------------- 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= 0.320207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0939260341 2.5558574018 2 0.2167313662 5.8975604750 3 0.3202070664 8.7132775101 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.193982470301356 @@ 2 2 -7.071177138262750 @@ 2 3 -6.967701438039792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0999 % Double Excitation Contribution (+/-): 0.0000 % / 1.9001 % ||T1||/||T2|| : 7.1853 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 | | 0.772509 | | 2 1 | 2 1 | 2 | | -0.599424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6082 % Double Excitation Contribution (+/-): 0.0000 % / 3.3918 % ||T1||/||T2|| : 5.3369 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 | | 0.587841 | | 2 1 | 2 1 | 2 | | 0.779731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1321 % Double Excitation Contribution (+/-): 0.0000 % / 87.8679 % ||T1||/||T2|| : 0.3716 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 | | 0.304792 | | 2 1 | 2 1 | 2 | | -0.157552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.069662 Printed all double excitations greater than 0.187476 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= 0.320207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093926 2.555857 2 0.216731 5.897560 3 0.320207 8.713278 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 -6.967701438039792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0999 % Double Excitation Contribution (+/-): 0.0000 % / 1.9001 % ||T1||/||T2|| : 7.1853 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 | | 0.772509 | | 2 1 | 2 1 | 2 | | -0.599424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6082 % Double Excitation Contribution (+/-): 0.0000 % / 3.3918 % ||T1||/||T2|| : 5.3369 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 | | 0.587841 | | 2 1 | 2 1 | 2 | | 0.779731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1321 % Double Excitation Contribution (+/-): 0.0000 % / 87.8679 % ||T1||/||T2|| : 0.3716 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 | | 0.304792 | | 2 1 | 2 1 | 2 | | -0.157552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 | | 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 | | 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.069662 Printed all double excitations greater than 0.187476 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= 0.216731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093926 2.555857 2 0.216731 5.897560 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 -7.071177138262750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0999 % Double Excitation Contribution (+/-): 0.0000 % / 1.9001 % ||T1||/||T2|| : 7.1853 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 | | 0.772509 | | 2 1 | 2 1 | 2 | | -0.599424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6082 % Double Excitation Contribution (+/-): 0.0000 % / 3.3918 % ||T1||/||T2|| : 5.3369 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 | | 0.587841 | | 2 1 | 2 1 | 2 | | 0.779731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 | | 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036834 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.093926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093926 2.555857 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 -7.193982470301355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0999 % Double Excitation Contribution (+/-): 0.0000 % / 1.9001 % ||T1||/||T2|| : 7.1853 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 | | 0.772509 | | 2 1 | 2 1 | 2 | | -0.599424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 | | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 | | 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 | | 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027569 ******************************************************************************* -------------------------- 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= 0.369618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1263800962 3.4389773532 2 0.2295091221 6.2452609023 3 0.3696180004 10.0578174196 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.161528408258141 @@ 3 2 -7.058399382281275 @@ 3 3 -6.918290504031500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4805 % Double Excitation Contribution : 15.5195 % ||T1||/||T2|| : 2.3331 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 | | 0.818267 | | 3 1 | 2 1 | 2 | | -0.418463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.183826 Printed all double excitations greater than 0.078790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7729 % Double Excitation Contribution : 13.2271 % ||T1||/||T2|| : 2.5613 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 | | 0.425871 | | 3 1 | 2 1 | 2 | | 0.827781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.186304 Printed all double excitations greater than 0.072738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4583 % Double Excitation Contribution : 90.5417 % ||T1||/||T2|| : 0.3232 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 | | 0.195860 | | 3 1 | 2 1 | 2 | | -0.198479 | | 3 1 | 3 1 | 3 | | 0.122789 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.061509 Printed all double excitations greater than 0.190307 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= 0.369618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126380 3.438977 2 0.229509 6.245261 3 0.369618 10.057817 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 -6.918290504031499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4805 % Double Excitation Contribution : 15.5195 % ||T1||/||T2|| : 2.3331 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 | | 0.818267 | | 3 1 | 2 1 | 2 | | -0.418463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.183826 Printed all double excitations greater than 0.078790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7729 % Double Excitation Contribution : 13.2271 % ||T1||/||T2|| : 2.5613 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 | | 0.425871 | | 3 1 | 2 1 | 2 | | 0.827781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.186304 Printed all double excitations greater than 0.072738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4583 % Double Excitation Contribution : 90.5417 % ||T1||/||T2|| : 0.3232 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 | | 0.195860 | | 3 1 | 2 1 | 2 | | -0.198479 | | 3 1 | 3 1 | 3 | | 0.122789 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.531793 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.210739 | | 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.202527 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.533639 | | 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.327550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.061509 Printed all double excitations greater than 0.190307 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= 0.229509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126380 3.438977 2 0.229509 6.245261 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 -7.058399382281275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4805 % Double Excitation Contribution : 15.5195 % ||T1||/||T2|| : 2.3331 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 | | 0.818267 | | 3 1 | 2 1 | 2 | | -0.418463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.183826 Printed all double excitations greater than 0.078790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7729 % Double Excitation Contribution : 13.2271 % ||T1||/||T2|| : 2.5613 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 | | 0.425871 | | 3 1 | 2 1 | 2 | | 0.827781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.093785 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101598 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.212599 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.146133 | | 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.123442 | | 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.094694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.186304 Printed all double excitations greater than 0.072738 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126380 3.438977 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 -7.161528408258141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4805 % Double Excitation Contribution : 15.5195 % ||T1||/||T2|| : 2.3331 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 | | 0.818267 | | 3 1 | 2 1 | 2 | | -0.418463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.223448 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.176059 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.121846 | | 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.110383 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.133181 | | 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.089080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.183826 Printed all double excitations greater than 0.078790 ******************************************************************************* -------------------------- 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= 0.320207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0939260341 2.5558574018 2 0.2167313662 5.8975604750 3 0.3202070664 8.7132775101 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.193982470301355 @@ 3 2 -7.071177138262749 @@ 3 3 -6.967701438039792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0999 % Double Excitation Contribution (+/-): 0.0000 % / 1.9001 % ||T1||/||T2|| : 7.1853 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 | | 0.772509 | | 3 1 | 2 1 | 2 | | -0.599424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6082 % Double Excitation Contribution (+/-): 0.0000 % / 3.3918 % ||T1||/||T2|| : 5.3369 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 | | 0.587841 | | 3 1 | 2 1 | 2 | | 0.779731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1321 % Double Excitation Contribution (+/-): 0.0000 % / 87.8679 % ||T1||/||T2|| : 0.3716 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 | | 0.304792 | | 3 1 | 2 1 | 2 | | -0.157552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.069662 Printed all double excitations greater than 0.187476 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= 0.320207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093926 2.555857 2 0.216731 5.897560 3 0.320207 8.713278 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 -6.967701438039792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0999 % Double Excitation Contribution (+/-): 0.0000 % / 1.9001 % ||T1||/||T2|| : 7.1853 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 | | 0.772509 | | 3 1 | 2 1 | 2 | | -0.599424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6082 % Double Excitation Contribution (+/-): 0.0000 % / 3.3918 % ||T1||/||T2|| : 5.3369 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 | | 0.587841 | | 3 1 | 2 1 | 2 | | 0.779731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1321 % Double Excitation Contribution (+/-): 0.0000 % / 87.8679 % ||T1||/||T2|| : 0.3716 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 | | 0.304792 | | 3 1 | 2 1 | 2 | | -0.157552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.512355 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.243721 | | 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.197378 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.545458 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.250745 | | 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.224529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.069662 Printed all double excitations greater than 0.187476 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= 0.216731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093926 2.555857 2 0.216731 5.897560 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 -7.071177138262749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0999 % Double Excitation Contribution (+/-): 0.0000 % / 1.9001 % ||T1||/||T2|| : 7.1853 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 | | 0.772509 | | 3 1 | 2 1 | 2 | | -0.599424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6082 % Double Excitation Contribution (+/-): 0.0000 % / 3.3918 % ||T1||/||T2|| : 5.3369 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 | | 0.587841 | | 3 1 | 2 1 | 2 | | 0.779731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.087109 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.073207 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046728 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.055110 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.076564 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063432 | | 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036834 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.093926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093926 2.555857 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 -7.193982470301355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0999 % Double Excitation Contribution (+/-): 0.0000 % / 1.9001 % ||T1||/||T2|| : 7.1853 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 | | 0.772509 | | 3 1 | 2 1 | 2 | | -0.599424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.075709 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.062617 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.040272 | | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.030451 | | 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.039377 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.046009 | | 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027569 ******************************************************************************* -------------------------- 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= 0.499178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3400587998 9.2534706557 2 0.4171179363 11.3503564252 3 0.4991784893 13.5833376613 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -6.947849704611164 @@ 4 2 -6.870790568134801 @@ 4 3 -6.788730015138168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5498 % Double Excitation Contribution : 58.4502 % ||T1||/||T2|| : 0.8431 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 | | 0.644591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.331877 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357416 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.357416 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.348475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.644591 Printed all double excitations greater than 0.152905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.7534 % Double Excitation Contribution : 58.2466 % ||T1||/||T2|| : 0.8467 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 | | 0.646169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.361519 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.320126 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.320126 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | 0.199429 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.299261 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.213525 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.171108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.646169 Printed all double excitations greater than 0.152639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5833 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 | -0.672040 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.672041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 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= 0.499178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340059 9.253471 2 0.417118 11.350356 3 0.499178 13.583338 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 -6.788730015138167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5498 % Double Excitation Contribution : 58.4502 % ||T1||/||T2|| : 0.8431 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 | | 0.644591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.331877 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357416 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.357416 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.348475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.644591 Printed all double excitations greater than 0.152905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.7534 % Double Excitation Contribution : 58.2466 % ||T1||/||T2|| : 0.8467 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 | | 0.646169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.361519 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.320126 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.320126 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | 0.199429 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.299261 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.213525 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.171108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.646169 Printed all double excitations greater than 0.152639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5833 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 | -0.672040 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.672041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 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= 0.417118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340059 9.253471 2 0.417118 11.350356 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 -6.870790568134800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5498 % Double Excitation Contribution : 58.4502 % ||T1||/||T2|| : 0.8431 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 | | 0.644591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.331877 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357416 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.357416 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.348475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.644591 Printed all double excitations greater than 0.152905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.7534 % Double Excitation Contribution : 58.2466 % ||T1||/||T2|| : 0.8467 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 | | 0.646169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.361519 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.320126 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.320126 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | 0.199429 | | 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.299261 | | 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.213525 | | 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.171108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.646169 Printed all double excitations greater than 0.152639 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340059 9.253471 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 -6.947849704611164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5498 % Double Excitation Contribution : 58.4502 % ||T1||/||T2|| : 0.8431 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 | | 0.644591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.331877 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.357416 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.357416 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.348475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.644591 Printed all double excitations greater than 0.152905 ******************************************************************************* -------------------------- 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= 0.504055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3575031621 9.7281558992 2 0.3785012555 10.2995430872 3 0.5040554446 13.7160463663 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -6.930405342358905 @@ 4 2 -6.909407248929130 @@ 4 3 -6.783853059816162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7282 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 | 0.465700 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.481691 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.481691 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.444909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7866 % Double Excitation Contribution (+/-): 0.0000 % / 3.2134 % ||T1||/||T2|| : 5.4881 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 | | 0.983802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.115207 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.092160 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061903 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.037595 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.983802 Printed all double excitations greater than 0.035852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9113 % Double Excitation Contribution (+/-): 0.0000 % / 99.0887 % ||T1||/||T2|| : 0.0959 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 | | -0.095464 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.668077 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.668075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.095464 Printed all double excitations greater than 0.199087 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= 0.504055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357503 9.728156 2 0.378501 10.299543 3 0.504055 13.716046 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 -6.783853059816162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7282 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 | 0.465700 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.481691 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.481691 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.444909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7866 % Double Excitation Contribution (+/-): 0.0000 % / 3.2134 % ||T1||/||T2|| : 5.4881 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 | | 0.983802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.115207 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.092160 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061903 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.037595 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.983802 Printed all double excitations greater than 0.035852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9113 % Double Excitation Contribution (+/-): 0.0000 % / 99.0887 % ||T1||/||T2|| : 0.0959 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 | | -0.095464 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.668077 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.668075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.019093 Printed all double excitations greater than 0.199087 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= 0.378501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357503 9.728156 2 0.378501 10.299543 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 -6.909407248929130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7282 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 | 0.465700 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.481691 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.481691 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.444909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7866 % Double Excitation Contribution (+/-): 0.0000 % / 3.2134 % ||T1||/||T2|| : 5.4881 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 | | 0.983802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.115207 | | 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.092160 | | 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061903 | | 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.037595 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.056703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.983802 Printed all double excitations greater than 0.035852 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357503 9.728156 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 -6.930405342358905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7282 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 | 0.465700 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.481691 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.481691 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.444909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.2509166233 Total MP2 energy: -7.2751640738 Total CC2 energy: -7.2752926437 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0779444 | 2.12098 | 17106.829 | 97.34 | | ^1A1 | 2 | 0.2161726 | 5.88235 | 47444.392 | 97.16 | | ^1A1 | 3 | 0.2300675 | 6.26046 | 50493.988 | 95.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0474959 | 1.29243 | 10424.153 | 99.71 | | ^3A1 | 2 | 0.1904077 | 5.18126 | 41789.649 | 99.33 | | ^3A1 | 3 | 0.2232426 | 6.07474 | 48996.092 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1383490 | 3.76467 | 30364.092 | 95.66 | | ^1B1 | 2 | 0.2370734 | 6.45110 | 52031.607 | 96.22 | | ^1B1 | 3 | 0.4187633 | 11.39513 | 91907.916 | 96.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0928034 | 2.52531 | 20367.997 | 99.69 | | ^3B1 | 2 | 0.2235759 | 6.08381 | 49069.244 | 99.11 | | ^3B1 | 3 | 0.3725782 | 10.13837 | 81771.470 | 99.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1383490 | 3.76467 | 30364.092 | 95.66 | | ^1B2 | 2 | 0.2370734 | 6.45110 | 52031.607 | 96.22 | | ^1B2 | 3 | 0.4187633 | 11.39513 | 91907.916 | 96.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0928034 | 2.52531 | 20367.997 | 99.69 | | ^3B2 | 2 | 0.2235759 | 6.08381 | 49069.244 | 99.11 | | ^3B2 | 3 | 0.3725782 | 10.13837 | 81771.470 | 99.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3921987 | 10.67227 | 86077.669 | 94.14 | | ^1A2 | 2 | 0.6416117 | 17.45914 | 140817.500 | 0.66 | | ^1A2 | 3 | 0.7485806 | 20.36992 | 164294.457 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3859518 | 10.50228 | 84706.633 | 99.55 | | ^3A2 | 2 | 0.6397422 | 17.40827 | 140407.192 | 0.00 | | ^3A2 | 3 | 0.7485839 | 20.37000 | 164295.169 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.1973481943 2 ^1A1 -7.0591200838 3 ^1A1 -7.0452251035 1 ^3A1 -7.2277967070 2 ^3A1 -7.0848849888 3 ^3A1 -7.0520500220 1 ^1B1 -7.1369436610 2 ^1B1 -7.0382191976 3 ^1B1 -6.8565293602 1 ^3B1 -7.1824892182 2 ^3B1 -7.0517167133 3 ^3B1 -6.9027144070 1 ^1B2 -7.1369436610 2 ^1B2 -7.0382191976 3 ^1B2 -6.8565293602 1 ^3B2 -7.1824892182 2 ^3B2 -7.0517167133 3 ^3B2 -6.9027144070 1 ^1A2 -6.8830939242 2 ^1A2 -6.6336808978 3 ^1A2 -6.5267120126 1 ^3A2 -6.8893408222 2 ^3A2 -6.6355503994 3 ^3A2 -6.5267087672 Total SCF energy: -7.2509166233 Total RSTAR energy: -7.2752926437 Total CCSD energy: -7.2879084996 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0697164 | 1.89708 | 15300.976 | 88.44 | | ^1A1 | 2 | 0.2089809 | 5.68666 | 45866.003 | 90.02 | | ^1A1 | 3 | 0.2198920 | 5.98357 | 48260.718 | 86.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0516328 | 1.40500 | 11332.085 | 99.13 | | ^3A1 | 2 | 0.1851724 | 5.03880 | 40640.640 | 96.93 | | ^3A1 | 3 | 0.2168558 | 5.90095 | 47594.337 | 96.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1263801 | 3.43898 | 27737.224 | 84.48 | | ^1B1 | 2 | 0.2295091 | 6.24526 | 50371.429 | 86.77 | | ^1B1 | 3 | 0.3696180 | 10.05782 | 81121.773 | 9.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0939260 | 2.55586 | 20614.381 | 98.10 | | ^3B1 | 2 | 0.2167314 | 5.89756 | 47567.034 | 96.61 | | ^3B1 | 3 | 0.3202071 | 8.71328 | 70277.326 | 12.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1263801 | 3.43898 | 27737.224 | 84.48 | | ^1B2 | 2 | 0.2295091 | 6.24526 | 50371.429 | 86.77 | | ^1B2 | 3 | 0.3696180 | 10.05782 | 81121.773 | 9.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0939260 | 2.55586 | 20614.381 | 98.10 | | ^3B2 | 2 | 0.2167314 | 5.89756 | 47567.034 | 96.61 | | ^3B2 | 3 | 0.3202071 | 8.71328 | 70277.326 | 12.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3400588 | 9.25347 | 74634.278 | 41.55 | | ^1A2 | 2 | 0.4171179 | 11.35036 | 91546.803 | 41.75 | | ^1A2 | 3 | 0.4991785 | 13.58334 | 109557.013 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3575032 | 9.72816 | 78462.873 | 0.00 | | ^3A2 | 2 | 0.3785012 | 10.29954 | 83071.421 | 96.79 | | ^3A2 | 3 | 0.5040554 | 13.71605 | 110627.381 | 0.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.2181921223 2 ^1A1 -7.0789276113 3 ^1A1 -7.0680164869 1 ^3A1 -7.2362757199 2 ^3A1 -7.1027361183 3 ^3A1 -7.0710527443 1 ^1B1 -7.1615284087 2 ^1B1 -7.0583993819 3 ^1B1 -6.9182905016 1 ^3B1 -7.1939824697 2 ^3B1 -7.0711771431 3 ^3B1 -6.9677014368 1 ^1B2 -7.1615284087 2 ^1B2 -7.0583993819 3 ^1B2 -6.9182905016 1 ^3B2 -7.1939824697 2 ^3B2 -7.0711771431 3 ^3B2 -6.9677014368 1 ^1A2 -6.9478497036 2 ^1A2 -6.8707905690 3 ^1A2 -6.7887300151 1 ^3A2 -6.9304053424 2 ^3A2 -6.9094072534 3 ^3A2 -6.7838530598 Total SCF energy: -7.2509166233 Total RSTAR energy: -7.2879084996 Total CC3 energy: -7.2879085044 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0697164 | 1.89708 | 15300.979 | 88.44 | | ^1A1 | 2 | 0.2089809 | 5.68666 | 45866.004 | 90.02 | | ^1A1 | 3 | 0.2198920 | 5.98357 | 48260.719 | 86.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0516328 | 1.40500 | 11332.086 | 99.13 | | ^3A1 | 2 | 0.1851724 | 5.03880 | 40640.642 | 96.93 | | ^3A1 | 3 | 0.2168558 | 5.90095 | 47594.339 | 96.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1263801 | 3.43898 | 27737.225 | 84.48 | | ^1B1 | 2 | 0.2295091 | 6.24526 | 50371.430 | 86.77 | | ^1B1 | 3 | 0.3696180 | 10.05782 | 81121.774 | 9.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0939260 | 2.55586 | 20614.382 | 98.10 | | ^3B1 | 2 | 0.2167314 | 5.89756 | 47567.036 | 96.61 | | ^3B1 | 3 | 0.3202071 | 8.71328 | 70277.327 | 12.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1263801 | 3.43898 | 27737.225 | 84.48 | | ^1B2 | 2 | 0.2295091 | 6.24526 | 50371.430 | 86.77 | | ^1B2 | 3 | 0.3696180 | 10.05782 | 81121.774 | 9.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0939260 | 2.55586 | 20614.382 | 98.10 | | ^3B2 | 2 | 0.2167314 | 5.89756 | 47567.036 | 96.61 | | ^3B2 | 3 | 0.3202071 | 8.71328 | 70277.327 | 12.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3400588 | 9.25347 | 74634.279 | 41.55 | | ^1A2 | 2 | 0.4171179 | 11.35036 | 91546.804 | 41.75 | | ^1A2 | 3 | 0.4991785 | 13.58334 | 109557.014 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3575032 | 9.72816 | 78462.874 | 0.00 | | ^3A2 | 2 | 0.3785013 | 10.29954 | 83071.423 | 96.79 | | ^3A2 | 3 | 0.5040554 | 13.71605 | 110627.382 | 0.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.2181921141 2 ^1A1 -7.0789276097 3 ^1A1 -7.0680164864 1 ^3A1 -7.2362757226 2 ^3A1 -7.1027361131 3 ^3A1 -7.0710527395 1 ^1B1 -7.1615284083 2 ^1B1 -7.0583993823 3 ^1B1 -6.9182905040 1 ^3B1 -7.1939824703 2 ^3B1 -7.0711771383 3 ^3B1 -6.9677014380 1 ^1B2 -7.1615284083 2 ^1B2 -7.0583993823 3 ^1B2 -6.9182905040 1 ^3B2 -7.1939824703 2 ^3B2 -7.0711771383 3 ^3B2 -6.9677014380 1 ^1A2 -6.9478497046 2 ^1A2 -6.8707905681 3 ^1A2 -6.7887300151 1 ^3A2 -6.9304053424 2 ^3A2 -6.9094072489 3 ^3A2 -6.7838530598 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 119.321 16.544 Date and time (Linux) : Wed Oct 9 17:21:14 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 59 seconds Total wall time used in DALTON: 16.59 seconds Date and time (Linux) : Wed Oct 9 17:21:14 2019 Host name : nazare078.cluster