************************************************************************ *************** 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 17:19:18 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 1.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 -0.20096637 Isotope 1 1 : 0.00000000 0.00000000 1.39903363 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 -0.2009663714 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3990336286 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 : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.631736 0.000000 1.000000 0.000000 IC 0.631736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 799984.68 MHz ( 26.684616 cm-1) @ Nuclear repulsion energy : 1.875000000000 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 0.79613451 2.02357196 6.74990951 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: 0.01 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 -2.546277 -0.531719 -0.157485 -0.068519 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 17:19:18 2019 Host name : nazare064.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 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 -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 -7.74237452517 6.15D-01 -7.74D+00 2 0 0 0 Virial theorem: -V/T = 1.878039 @ MULPOP Li 0.55; H -0.55; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.77352290468 1.60D-01 -3.11D-02 2 0 0 0 Virial theorem: -V/T = 1.908746 @ MULPOP Li -0.28; H 0.28; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -7.77801882456 4.92D-02 -4.50D-03 2 0 0 0 Virial theorem: -V/T = 1.914722 @ MULPOP Li -0.47; H 0.47; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -7.77907377677 1.78D-02 -1.05D-03 2 0 0 0 Virial theorem: -V/T = 1.916034 @ MULPOP Li -0.49; H 0.49; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -7.77928562362 4.07D-03 -2.12D-04 2 0 0 0 Virial theorem: -V/T = 1.916405 @ MULPOP Li -0.49; H 0.49; ----------------------------------------------------------------------------- @ 6 -7.77929841375 5.50D-04 -1.28D-05 2 0 0 0 Virial theorem: -V/T = 1.916441 @ MULPOP Li -0.49; H 0.49; ----------------------------------------------------------------------------- @ 7 -7.77929859821 4.72D-05 -1.84D-07 2 0 0 0 Virial theorem: -V/T = 1.916460 @ MULPOP Li -0.49; H 0.49; ----------------------------------------------------------------------------- @ 8 -7.77929859903 5.81D-06 -8.22D-10 2 0 0 0 Virial theorem: -V/T = 1.916461 @ MULPOP Li -0.49; H 0.49; ----------------------------------------------------------------------------- @ 9 -7.77929859904 7.77D-07 -8.91D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.779298599041 7.77D-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 -2.47788938 -0.31691013 0.00701687 0.09158384 0.14483836 0.34465572 0.37624267 0.66026575 0.88192527 1.58647734 2.82336630 2 B1 0.04608572 0.18069071 0.37245453 1.73676613 3 B2 0.04608572 0.18069071 0.37245453 1.73676613 4 A2 0.37624267 E(LUMO) : 0.00701687 au (symmetry 1) - E(HOMO) : -0.31691013 au (symmetry 1) ------------------------------------------ gap : 0.32392700 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.019 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.779298599041 @ Nuclear repulsion: 1.875000000000 @ Electronic energy: -9.654298599041 @ Final gradient norm: 0.000000776998 Date and time (Linux) : Wed Oct 9 17:19:18 2019 Host name : nazare064.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9861 -0.0060 -0.0371 0.0629 -0.0890 0.0058 0.0000 2 Li :s -0.0131 0.7228 0.0459 0.1961 -0.6130 -0.0404 0.0000 3 Li :s -0.0027 -0.0254 0.8970 -0.7431 1.4522 -0.2718 -0.0000 4 Li :pz -0.0037 0.5401 -0.1529 0.5228 0.9348 0.1752 0.0000 5 Li :pz 0.0033 -0.0800 -0.5013 -1.0745 -0.3979 -0.1599 -0.0000 6 Li :dxx 0.0037 -0.0358 -0.0435 -0.0033 -0.1644 0.3626 -0.5000 7 Li :dyy 0.0037 -0.0358 -0.0435 -0.0033 -0.1644 0.3626 0.5000 8 Li :dzz 0.0038 0.0298 0.0009 0.0414 -0.1672 -0.4722 0.0000 9 H :s 0.0623 0.8746 -0.1748 0.1899 -0.1055 -0.2165 0.0000 10 H :s -0.0409 -0.6367 -0.0682 0.0227 -0.4195 0.3042 -0.0000 11 H :pz -0.0059 -0.0318 0.0180 -0.0186 0.0520 0.0256 0.0000 Orbital 8 9 10 11 1 Li :s -0.2912 0.2582 -2.7803 5.2790 2 Li :s -2.0771 1.3236 -7.5632 11.8838 3 Li :s -0.5929 0.2222 0.9407 -1.2870 4 Li :pz 0.6258 -0.0010 -2.7565 3.8951 5 Li :pz -0.2579 -0.2758 0.4278 -0.5916 6 Li :dxx 0.6717 -0.6708 1.0346 -1.5851 7 Li :dyy 0.6717 -0.6708 1.0346 -1.5851 8 Li :dzz 0.9495 -0.5830 0.1514 -0.7140 9 H :s -0.9847 -2.3708 0.4457 -0.3754 10 H :s 0.4995 3.1356 4.5818 -7.2503 11 H :pz -0.0241 0.1539 0.8969 0.8039 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :px 0.0569 1.2769 0.1245 -0.4556 2 Li :px 0.9608 -0.8535 -0.0327 0.1948 3 Li :dxz -0.0534 -0.0887 0.9999 -0.3275 4 H :px 0.0154 -0.0018 -0.0169 1.1185 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :py 0.0569 1.2769 0.1245 -0.4556 2 Li :py 0.9608 -0.8535 -0.0327 0.1948 3 Li :dyz -0.0534 -0.0887 0.9999 -0.3275 4 H :py 0.0154 -0.0018 -0.0169 1.1185 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 17:19:18 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster MP2 energy : -7.8119629301700613 Iter. 1: Coupled cluster CC2 energy : -7.8119616414408002 Iter. 2: Coupled cluster CC2 energy : -7.8120662562430612 Iter. 3: Coupled cluster CC2 energy : -7.8120731461323949 Iter. 4: Coupled cluster CC2 energy : -7.8120692773764908 Iter. 5: Coupled cluster CC2 energy : -7.8120698250952483 Iter. 6: Coupled cluster CC2 energy : -7.8120698762644638 Iter. 7: Coupled cluster CC2 energy : -7.8120698342864454 Iter. 8: Coupled cluster CC2 energy : -7.8120698341096002 CC2 energy converged to within 0.10D-07 is -7.812069834110 Final 2-norm of the CC vector function: 5.82275959D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7792985990 Total MP2 energy: -7.8119629302 Total CC2 energy: -7.8120698341 +--------------------------------------------+ ! 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: 264 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1357441883 3.6937872609 2 0.2484293935 6.7601076755 3 0.2744254074 7.4674951983 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.676325645854115 @@ 1 2 -7.563640440612005 @@ 1 3 -7.537644426688378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8258 % Double Excitation Contribution : 3.1742 % ||T1||/||T2|| : 5.5230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.908247 | | 1 1 | 3 2 | 12 | | -0.335491 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.073164 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.099473 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.075908 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.058266 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.045427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8850 % Double Excitation Contribution : 3.1150 % ||T1||/||T2|| : 5.5770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.966176 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.048540 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.113625 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.036331 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.054325 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.072979 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.050958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1683 % Double Excitation Contribution : 3.8317 % ||T1||/||T2|| : 5.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.348441 | | 1 1 | 3 2 | 12 | | 0.907210 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.043124 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.050151 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.083563 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.096393 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.076073 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.061100 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.053909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196131 Printed all double excitations greater than 0.039150 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1158630004 3.1527926209 2 0.2186455337 5.9496476245 3 0.2735964375 7.4449377802 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.696206833661819 @@ 1 2 -7.593424300366362 @@ 1 3 -7.538473396576284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5207 % Double Excitation Contribution (+/-): 0.0055 % / 0.4737 % ||T1||/||T2|| : 14.4103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.868995 | | 1 1 | 2 2 | 11 | | -0.352862 | | 1 1 | 3 2 | 12 | | -0.294161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.032399 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.034085 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.028606 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.024788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.013846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3241 % Double Excitation Contribution (+/-): 0.0034 % / 0.6725 % ||T1||/||T2|| : 12.1223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.296023 | | 1 1 | 2 2 | 11 | | 0.897588 | | 1 1 | 3 2 | 12 | | -0.259758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051710 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.026565 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.037881 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.028152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0994 % Double Excitation Contribution (+/-): 0.0054 % / 0.8952 % ||T1||/||T2|| : 10.4900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.369803 | | 1 1 | 3 2 | 12 | | 0.908348 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038238 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.030878 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.019920 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.046166 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.037178 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032320 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.024867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018980 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1807591646 4.9187070772 2 0.2834688382 7.7135794669 3 0.4545009894 12.3676010455 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.631310669518302 @@ 2 2 -7.528600995943570 @@ 2 3 -7.357568844740102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8244 % Double Excitation Contribution : 4.1756 % ||T1||/||T2|| : 4.7905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.883343 | | 2 1 | 2 2 | 6 | | 0.420483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085638 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.107077 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080058 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069900 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.053547 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195780 Printed all double excitations greater than 0.040869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3803 % Double Excitation Contribution : 3.6197 % ||T1||/||T2|| : 5.1601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.416664 | | 2 1 | 2 2 | 6 | | 0.888799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.044895 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.072381 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.043974 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066493 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.076034 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.080217 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.050117 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.054131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0234 % Double Excitation Contribution : 2.9766 % ||T1||/||T2|| : 5.7092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.984522 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051229 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084142 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.063031 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.079896 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.063837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034506 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1529728568 4.1626031801 2 0.2671238907 7.2688108204 3 0.4115271345 11.1982229685 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.659096977309031 @@ 2 2 -7.544945943449972 @@ 2 3 -7.400542699653069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5169 % Double Excitation Contribution (+/-): 0.0036 % / 0.4794 % ||T1||/||T2|| : 14.3533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.786991 | | 2 1 | 2 2 | 6 | | 0.583794 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023483 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.036008 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.025398 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027667 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1321 % Double Excitation Contribution (+/-): 0.0037 % / 0.8641 % ||T1||/||T2|| : 10.6876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.601062 | | 2 1 | 2 2 | 6 | | 0.778232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030024 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042543 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028162 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.029885 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021596 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025921 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.035615 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024023 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4352 % Double Excitation Contribution (+/-): 0.0044 % / 0.5604 % ||T1||/||T2|| : 13.2689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.226361 | | 2 1 | 3 2 | 7 | | -0.968523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.016417 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.016530 | | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.030873 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.036726 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030150 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.025660 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.022198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015030 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1807591646 4.9187070772 2 0.2834688382 7.7135794669 3 0.4545009894 12.3676010455 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.631310669518303 @@ 3 2 -7.528600995943572 @@ 3 3 -7.357568844740100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8244 % Double Excitation Contribution : 4.1756 % ||T1||/||T2|| : 4.7905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.883343 | | 3 1 | 2 2 | 6 | | 0.420483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085638 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.107077 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080058 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069900 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.053547 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.195780 Printed all double excitations greater than 0.040869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3803 % Double Excitation Contribution : 3.6197 % ||T1||/||T2|| : 5.1601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.416664 | | 3 1 | 2 2 | 6 | | 0.888799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.044895 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.072381 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.043974 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066493 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.076034 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.080217 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.050117 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.054131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0234 % Double Excitation Contribution : 2.9766 % ||T1||/||T2|| : 5.7092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.984522 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051229 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084142 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.063031 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.079896 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.063837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034506 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.250 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1529728568 4.1626031801 2 0.2671238907 7.2688108204 3 0.4115271345 11.1982229685 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.659096977309030 @@ 3 2 -7.544945943449973 @@ 3 3 -7.400542699653069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5169 % Double Excitation Contribution (+/-): 0.0036 % / 0.4794 % ||T1||/||T2|| : 14.3533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.786991 | | 3 1 | 2 2 | 6 | | 0.583794 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023483 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.036008 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.025398 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027667 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1321 % Double Excitation Contribution (+/-): 0.0037 % / 0.8641 % ||T1||/||T2|| : 10.6876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.601062 | | 3 1 | 2 2 | 6 | | 0.778232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030024 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042543 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028162 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.029885 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021596 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025921 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.035615 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024023 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4352 % Double Excitation Contribution (+/-): 0.0044 % / 0.5604 % ||T1||/||T2|| : 13.2689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.226361 | | 3 1 | 3 2 | 7 | | -0.968523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.016417 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.016530 | | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.030873 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.036726 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030150 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.025660 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.022198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015030 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4365895234 11.8802052629 2 0.7265965192 19.7716970486 3 0.8605966767 23.4180268205 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.375480310724976 @@ 4 2 -7.085473314946809 @@ 4 3 -6.951473157374354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5697 % Double Excitation Contribution : 4.4303 % ||T1||/||T2|| : 4.6445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.977593 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.046853 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.045982 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.045982 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.061081 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.076291 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.091237 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.091007 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.066377 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.055514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.195519 Printed all double excitations greater than 0.042097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1897 % Double Excitation Contribution : 99.8103 % ||T1||/||T2|| : 0.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.043559 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.008712 Printed all double excitations greater than 0.199810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4180 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 2 2 | 6 5 | 38 | -0.707098 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707115 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no.139 Start vector guessed from diagonal ... selected element no.147 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4331029575 11.7853309781 2 0.7259916876 19.7552387435 3 0.8605992715 23.4180974287 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.378966876643894 @@ 4 2 -7.086078146545502 @@ 4 3 -6.951470562568558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4390 % Double Excitation Contribution (+/-): 0.0038 % / 0.5571 % ||T1||/||T2|| : 13.3141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.997188 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029073 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.040331 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.033259 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.030257 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.026983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0025 % Double Excitation Contribution (+/-): 0.0000 % / 99.9975 % ||T1||/||T2|| : 0.0050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.005002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999987 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.199997 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.8120698341096002 Iter. 1: Coupled cluster CCSD energy : -7.8196155225309862 Iter. 2: Coupled cluster CCSD energy : -7.8227893901738108 Iter. 3: Coupled cluster CCSD energy : -7.8228928862007185 Iter. 4: Coupled cluster CCSD energy : -7.8229411673844211 Iter. 5: Coupled cluster CCSD energy : -7.8229426365630790 Iter. 6: Coupled cluster CCSD energy : -7.8229429699932549 Iter. 7: Coupled cluster CCSD energy : -7.8229452207830548 Iter. 8: Coupled cluster CCSD energy : -7.8229454086604866 Iter. 9: Coupled cluster CCSD energy : -7.8229453101080466 Iter. 10: Coupled cluster CCSD energy : -7.8229452408154510 Iter. 11: Coupled cluster CCSD energy : -7.8229452300050104 Iter. 12: Coupled cluster CCSD energy : -7.8229452347708932 CCSD energy converged to within 0.10D-07 is -7.822945234771 Final 2-norm of the CC vector function: 2.14103936D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7792985990 Total RSTAR energy: -7.8120698341 Total CCSD energy: -7.8229452348 +--------------------------------------------+ ! 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: 264 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 0.1279346546 3.4812790408 2 0.2387890167 6.4977796786 3 0.2686101503 7.3092540019 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.695010580146354 @@ 1 2 -7.584156218069398 @@ 1 3 -7.554335084492978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7612 % Double Excitation Contribution : 8.2388 % ||T1||/||T2|| : 3.3373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.882632 | | 1 1 | 3 2 | 12 | | -0.325929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103132 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.159064 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.117258 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097385 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.098746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191584 Printed all double excitations greater than 0.057407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0887 % Double Excitation Contribution : 7.9113 % ||T1||/||T2|| : 3.4118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.934476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.089692 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161756 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094095 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.128067 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191926 Printed all double excitations greater than 0.056254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9603 % Double Excitation Contribution : 8.0397 % ||T1||/||T2|| : 3.3820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.346963 | | 1 1 | 3 2 | 12 | | 0.879442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.100076 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.064319 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.140949 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.112181 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.102630 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.191792 Printed all double excitations greater than 0.056709 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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 0.1145446902 3.1169195731 2 0.2147708008 5.8442107788 3 0.2674815229 7.2785424897 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.708400544613594 @@ 1 2 -7.608174433929791 @@ 1 3 -7.555463711835391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8186 % Double Excitation Contribution (+/-): 0.0063 % / 1.1750 % ||T1||/||T2|| : 9.1459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.876262 | | 1 1 | 2 2 | 11 | | -0.324528 | | 1 1 | 3 2 | 12 | | -0.300837 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050986 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.047921 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.048912 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.045212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3098 % Double Excitation Contribution (+/-): 0.0028 % / 1.6874 % ||T1||/||T2|| : 7.6265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.248258 | | 1 1 | 2 2 | 11 | | 0.909714 | | 1 1 | 3 2 | 12 | | -0.252720 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076039 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044207 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.055002 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.026002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8448 % Double Excitation Contribution (+/-): 0.0053 % / 2.1500 % ||T1||/||T2|| : 6.7379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.368472 | | 1 1 | 3 2 | 12 | | 0.900446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044366 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054467 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.030266 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.070652 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055388 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.053226 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.050332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197833 Printed all double excitations greater than 0.029361 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1717941837 4.6747575389 2 0.2765204266 7.5245035698 3 0.4437218962 12.0742870001 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.651151051027806 @@ 2 2 -7.546424808180858 @@ 2 3 -7.379223338561761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5221 % Double Excitation Contribution : 9.4779 % ||T1||/||T2|| : 3.0904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.853462 | | 2 1 | 2 2 | 6 | | 0.418565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113244 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150621 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110151 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111500 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107350 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.065973 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072973 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.190286 Printed all double excitations greater than 0.061572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5470 % Double Excitation Contribution : 8.4530 % ||T1||/||T2|| : 3.2909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.421222 | | 2 1 | 2 2 | 6 | | 0.858974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.081707 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069436 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.109862 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129525 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118336 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089095 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191360 Printed all double excitations greater than 0.058148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1235 % Double Excitation Contribution : 8.8765 % ||T1||/||T2|| : 3.2040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.953211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102312 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.164658 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107898 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136130 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.190917 Printed all double excitations greater than 0.059587 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1496517227 4.0722305249 2 0.2617917583 7.1237161180 3 0.4055752178 11.0362630771 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.673293512041310 @@ 2 2 -7.561153476473066 @@ 2 3 -7.417370016988508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4476 % Double Excitation Contribution (+/-): 0.0037 % / 1.5488 % ||T1||/||T2|| : 7.9634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.794603 | | 2 1 | 2 2 | 6 | | 0.567653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042448 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060721 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042453 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047415 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044307 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9468 % Double Excitation Contribution (+/-): 0.0032 % / 2.0500 % ||T1||/||T2|| : 6.9068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.575811 | | 2 1 | 2 2 | 6 | | 0.790781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038440 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053898 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038279 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045242 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042093 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043109 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059930 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040226 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041260 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1333 % Double Excitation Contribution (+/-): 0.0043 % / 1.8625 % ||T1||/||T2|| : 7.2505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.204544 | | 2 1 | 3 2 | 7 | | -0.966871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.060826 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070437 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050165 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046899 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198124 Printed all double excitations greater than 0.027326 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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 0.1717941837 4.6747575389 2 0.2765204266 7.5245035698 3 0.4437218962 12.0742870001 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.651151051027804 @@ 3 2 -7.546424808180859 @@ 3 3 -7.379223338561762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5221 % Double Excitation Contribution : 9.4779 % ||T1||/||T2|| : 3.0904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.853462 | | 3 1 | 2 2 | 6 | | 0.418565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113244 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150621 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110151 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111500 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107350 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.065973 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072973 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.190286 Printed all double excitations greater than 0.061572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5470 % Double Excitation Contribution : 8.4530 % ||T1||/||T2|| : 3.2909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.421222 | | 3 1 | 2 2 | 6 | | 0.858974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.081707 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069436 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.109862 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129525 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118336 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089095 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.191360 Printed all double excitations greater than 0.058148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1235 % Double Excitation Contribution : 8.8765 % ||T1||/||T2|| : 3.2040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.953211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102312 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.164658 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107898 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136130 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.190917 Printed all double excitations greater than 0.059587 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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 0.1496517227 4.0722305249 2 0.2617917583 7.1237161180 3 0.4055752178 11.0362630771 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.673293512041308 @@ 3 2 -7.561153476473067 @@ 3 3 -7.417370016988508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4476 % Double Excitation Contribution (+/-): 0.0037 % / 1.5488 % ||T1||/||T2|| : 7.9634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.794603 | | 3 1 | 2 2 | 6 | | 0.567653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042448 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060721 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042453 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047415 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044307 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9468 % Double Excitation Contribution (+/-): 0.0032 % / 2.0500 % ||T1||/||T2|| : 6.9068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.575811 | | 3 1 | 2 2 | 6 | | 0.790781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038440 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053898 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038279 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045242 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042093 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043109 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059930 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040226 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041260 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1333 % Double Excitation Contribution (+/-): 0.0043 % / 1.8625 % ||T1||/||T2|| : 7.2505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.204544 | | 3 1 | 3 2 | 7 | | -0.966871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.060826 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070437 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050165 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046899 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198124 Printed all double excitations greater than 0.027326 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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 0.4223772701 11.4934701784 2 0.5732212177 15.5981427929 3 0.6829607127 18.5843063545 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.400567964666089 @@ 4 2 -7.249724017042844 @@ 4 3 -7.139984522037560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5233 % Double Excitation Contribution : 12.4767 % ||T1||/||T2|| : 2.6486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.935536 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.091758 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.091758 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.123034 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.075507 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.075507 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104818 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.144990 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.109268 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.107617 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.104265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.187108 Printed all double excitations greater than 0.070645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6208 % Double Excitation Contribution : 97.3792 % ||T1||/||T2|| : 0.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.161883 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.436407 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463137 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463137 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.393575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8947 Printed all single excitations greater than 0.032378 Printed all double excitations greater than 0.197362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5843 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 2 2 | 6 5 | 38 | -0.652255 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.254520 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.652255 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.254521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 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: 202 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 0.4248487459 11.5607224555 2 0.5510291362 14.9942655368 3 0.6878994947 18.7186974482 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.398096488880872 @@ 4 2 -7.271916098542904 @@ 4 3 -7.135045740066748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9785 % Double Excitation Contribution (+/-): 0.0035 % / 2.0179 % ||T1||/||T2|| : 6.9620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989840 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058064 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078376 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058253 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.056225 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.056338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0095 % / 99.9905 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.422219 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.467394 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.205418 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.467395 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.448378 | | 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.201469 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.205418 | | 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.201467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2632 % Double Excitation Contribution (+/-): 0.0041 % / 99.7328 % ||T1||/||T2|| : 0.0514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.051300 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.650375 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.251315 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.650377 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.251296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.010260 Printed all double excitations greater than 0.199737 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18 Number of t2 amplitudes : 246 Total number of amplitudes in ccsd : 264 Iter. 1: Coupled cluster RSTAR energy : -7.8229452347708932 Iter. 1: Coupled cluster CC3 energy : -7.8230025225508815 Iter. 2: Coupled cluster CC3 energy : -7.8230140140653317 Iter. 3: Coupled cluster CC3 energy : -7.8230179925725958 Iter. 4: Coupled cluster CC3 energy : -7.8230185270724064 Iter. 5: Coupled cluster CC3 energy : -7.8230184587521201 Iter. 6: Coupled cluster CC3 energy : -7.8230183425506992 Iter. 7: Coupled cluster CC3 energy : -7.8230183076365272 Iter. 8: Coupled cluster CC3 energy : -7.8230183089858789 CC3 energy converged to within 0.10D-07 is -7.823018308986 Final 2-norm of the CC vector function: 2.58127376D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7792985990 Total RSTAR energy: -7.8229452348 Total CC3 energy: -7.8230183090 +--------------------------------------------+ ! 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: 264 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= 0.268610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1277316218 3.4757542375 2 0.2387280695 6.4961212213 3 0.2685645020 7.3080118478 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.695286687151643 @@ 1 2 -7.584290239471354 @@ 1 3 -7.554453807031359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6239 % Double Excitation Contribution : 8.3761 % ||T1||/||T2|| : 3.3074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.881738 | | 1 1 | 3 2 | 12 | | -0.325759 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104332 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160739 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118283 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097544 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.099040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191441 Printed all double excitations greater than 0.057883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9969 % Double Excitation Contribution : 8.0031 % ||T1||/||T2|| : 3.3904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.933804 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.090626 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162960 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094742 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.128477 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.191830 Printed all double excitations greater than 0.056580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8472 % Double Excitation Contribution : 8.1528 % ||T1||/||T2|| : 3.3564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.347254 | | 1 1 | 3 2 | 12 | | 0.878937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.057291 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.101211 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.064709 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142229 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.113160 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.102938 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.191674 Printed all double excitations greater than 0.057106 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= 0.268565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127732 3.475754 2 0.238728 6.496121 3 0.268565 7.308012 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 -7.554453806399910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6239 % Double Excitation Contribution : 8.3761 % ||T1||/||T2|| : 3.3074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.881738 | | 1 1 | 3 2 | 12 | | -0.325759 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104332 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160739 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118283 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097544 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.099040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191441 Printed all double excitations greater than 0.057883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9969 % Double Excitation Contribution : 8.0031 % ||T1||/||T2|| : 3.3904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.933804 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.090626 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162960 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094742 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.128477 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.191830 Printed all double excitations greater than 0.056580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8472 % Double Excitation Contribution : 8.1528 % ||T1||/||T2|| : 3.3564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.347254 | | 1 1 | 3 2 | 12 | | 0.878937 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.057291 | | 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.101211 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.064709 | | 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142229 | | 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.113160 | | 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.102938 | | 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.191674 Printed all double excitations greater than 0.057106 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= 0.238728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127733 3.475780 2 0.238728 6.496120 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 -7.584290267352467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6240 % Double Excitation Contribution : 8.3760 % ||T1||/||T2|| : 3.3074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.881739 | | 1 1 | 3 2 | 12 | | -0.325760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104332 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160738 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118283 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097544 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.099041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191441 Printed all double excitations greater than 0.057883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9969 % Double Excitation Contribution : 8.0031 % ||T1||/||T2|| : 3.3904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 11 | | 0.933805 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.090627 | | 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162960 | | 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094742 | | 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.128477 | | 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.191830 Printed all double excitations greater than 0.056580 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127736 3.475874 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.695282304231014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6240 % Double Excitation Contribution : 8.3760 % ||T1||/||T2|| : 3.3074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.881739 | | 1 1 | 3 2 | 12 | | -0.325760 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104332 | | 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160738 | | 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118283 | | 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097544 | | 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.099041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.191441 Printed all double excitations greater than 0.057883 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 510 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= 0.267482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1145951689 3.1182931695 2 0.2148133262 5.8453679536 3 0.2674412675 7.2774470822 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.708423140087739 @@ 1 2 -7.608204982749333 @@ 1 3 -7.555577041535795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8011 % Double Excitation Contribution (+/-): 0.0066 % / 1.1923 % ||T1||/||T2|| : 9.0781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.876197 | | 1 1 | 2 2 | 11 | | -0.324068 | | 1 1 | 3 2 | 12 | | -0.301257 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051524 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048375 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049148 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.045289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2867 % Double Excitation Contribution (+/-): 0.0029 % / 1.7104 % ||T1||/||T2|| : 7.5740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.247650 | | 1 1 | 2 2 | 11 | | 0.909809 | | 1 1 | 3 2 | 12 | | -0.252391 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076863 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026335 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044502 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.055140 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8107 % Double Excitation Contribution (+/-): 0.0055 % / 2.1837 % ||T1||/||T2|| : 6.6841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.368618 | | 1 1 | 3 2 | 12 | | 0.900175 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044749 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055204 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.030424 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071362 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055901 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.053420 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.050480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.029592 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= 0.267441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114595 3.118293 2 0.214813 5.845368 3 0.267441 7.277447 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 -7.555577042947929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8011 % Double Excitation Contribution (+/-): 0.0066 % / 1.1923 % ||T1||/||T2|| : 9.0781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.876197 | | 1 1 | 2 2 | 11 | | -0.324068 | | 1 1 | 3 2 | 12 | | -0.301257 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051524 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048375 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049148 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.045289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2867 % Double Excitation Contribution (+/-): 0.0029 % / 1.7104 % ||T1||/||T2|| : 7.5740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.247650 | | 1 1 | 2 2 | 11 | | 0.909809 | | 1 1 | 3 2 | 12 | | -0.252391 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076863 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026335 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044502 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.055140 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8107 % Double Excitation Contribution (+/-): 0.0055 % / 2.1837 % ||T1||/||T2|| : 6.6841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.368618 | | 1 1 | 3 2 | 12 | | 0.900175 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044749 | | 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055204 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.030424 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071362 | | 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055901 | | 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.053420 | | 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.050480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.029592 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= 0.214813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114593 3.118241 2 0.214812 5.845325 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.608206559097388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8011 % Double Excitation Contribution (+/-): 0.0066 % / 1.1923 % ||T1||/||T2|| : 9.0781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.876197 | | 1 1 | 2 2 | 11 | | -0.324066 | | 1 1 | 3 2 | 12 | | -0.301257 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051524 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048375 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049148 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.045289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2867 % Double Excitation Contribution (+/-): 0.0029 % / 1.7104 % ||T1||/||T2|| : 7.5740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.247645 | | 1 1 | 2 2 | 11 | | 0.909811 | | 1 1 | 3 2 | 12 | | -0.252389 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076863 | | 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026335 | | 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044502 | | 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.055140 | | 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026179 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114590 3.118146 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.708428562563536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8011 % Double Excitation Contribution (+/-): 0.0066 % / 1.1923 % ||T1||/||T2|| : 9.0781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 10 | | 0.876197 | | 1 1 | 2 2 | 11 | | -0.324066 | | 1 1 | 3 2 | 12 | | -0.301257 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051524 | | 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048375 | | 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049148 | | 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.045289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021899 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.443722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1716716599 4.6714234965 2 0.2764188135 7.5217385357 3 0.4436701991 12.0728802510 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.651346649050555 @@ 2 2 -7.546599495534053 @@ 2 3 -7.379348109855686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3936 % Double Excitation Contribution : 9.6064 % ||T1||/||T2|| : 3.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.852462 | | 2 1 | 2 2 | 6 | | 0.419061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114478 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151828 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110866 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111713 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107523 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066880 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073829 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4325 % Double Excitation Contribution : 8.5675 % ||T1||/||T2|| : 3.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.421916 | | 2 1 | 2 2 | 6 | | 0.857966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082503 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069844 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111185 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130590 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119043 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089228 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191241 Printed all double excitations greater than 0.058540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0054 % Double Excitation Contribution : 8.9946 % ||T1||/||T2|| : 3.1808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.952590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.103511 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.166210 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.108703 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136512 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.190793 Printed all double excitations greater than 0.059982 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= 0.443670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171672 4.671424 2 0.276419 7.521739 3 0.443670 12.072880 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.379348108995922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3936 % Double Excitation Contribution : 9.6064 % ||T1||/||T2|| : 3.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.852462 | | 2 1 | 2 2 | 6 | | 0.419061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114478 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151828 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110866 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111713 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107523 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066880 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073829 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4325 % Double Excitation Contribution : 8.5675 % ||T1||/||T2|| : 3.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.421916 | | 2 1 | 2 2 | 6 | | 0.857966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082503 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069844 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111185 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130590 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119043 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089228 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191241 Printed all double excitations greater than 0.058540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0054 % Double Excitation Contribution : 8.9946 % ||T1||/||T2|| : 3.1808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 7 | | -0.952590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.103511 | | 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.166210 | | 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.108703 | | 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136512 | | 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.190793 Printed all double excitations greater than 0.059982 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= 0.276419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171677 4.671556 2 0.276423 7.521855 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.546595201554958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3977 % Double Excitation Contribution : 9.6023 % ||T1||/||T2|| : 3.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.852492 | | 2 1 | 2 2 | 6 | | 0.419047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114429 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151783 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110842 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111708 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107528 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066856 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073802 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.190155 Printed all double excitations greater than 0.061975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4325 % Double Excitation Contribution : 8.5675 % ||T1||/||T2|| : 3.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.421892 | | 2 1 | 2 2 | 6 | | 0.857977 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082497 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069840 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111187 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130593 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119045 | | 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089229 | | 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191241 Printed all double excitations greater than 0.058540 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171680 4.671641 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.651338670432812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3977 % Double Excitation Contribution : 9.6023 % ||T1||/||T2|| : 3.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.852492 | | 2 1 | 2 2 | 6 | | 0.419047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114429 | | 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151783 | | 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110842 | | 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111708 | | 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107528 | | 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066856 | | 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073802 | | 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.190155 Printed all double excitations greater than 0.061975 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.405575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1496289178 4.0716099719 2 0.2617575433 7.1227850805 3 0.4055286823 11.0349967833 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.673389391160681 @@ 2 2 -7.561260765688468 @@ 2 3 -7.417489626647568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4237 % Double Excitation Contribution (+/-): 0.0038 % / 1.5725 % ||T1||/||T2|| : 7.9019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.794254 | | 2 1 | 2 2 | 6 | | 0.567935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042977 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061268 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042805 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047563 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044422 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9172 % Double Excitation Contribution (+/-): 0.0034 % / 2.0794 % ||T1||/||T2|| : 6.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.575887 | | 2 1 | 2 2 | 6 | | 0.790562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054406 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038596 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045413 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043589 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060434 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040545 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1002 % Double Excitation Contribution (+/-): 0.0045 % / 1.8954 % ||T1||/||T2|| : 7.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.204236 | | 2 1 | 3 2 | 7 | | -0.966773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.061627 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071084 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050549 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047032 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027567 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= 0.405529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149629 4.071610 2 0.261758 7.122785 3 0.405529 11.034997 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.417489627924574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4237 % Double Excitation Contribution (+/-): 0.0038 % / 1.5725 % ||T1||/||T2|| : 7.9019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.794254 | | 2 1 | 2 2 | 6 | | 0.567935 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042977 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061268 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042805 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047563 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044422 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9172 % Double Excitation Contribution (+/-): 0.0034 % / 2.0794 % ||T1||/||T2|| : 6.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.575887 | | 2 1 | 2 2 | 6 | | 0.790562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054406 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038596 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045413 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043589 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060434 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040545 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1002 % Double Excitation Contribution (+/-): 0.0045 % / 1.8954 % ||T1||/||T2|| : 7.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 6 | | 0.204236 | | 2 1 | 3 2 | 7 | | -0.966773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.061627 | | 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071084 | | 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050549 | | 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047032 | | 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027567 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= 0.261758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149626 4.071520 2 0.261753 7.122675 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.561264818444942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4237 % Double Excitation Contribution (+/-): 0.0038 % / 1.5725 % ||T1||/||T2|| : 7.9019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.794264 | | 2 1 | 2 2 | 6 | | 0.567920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042978 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061269 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042806 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047564 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044423 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9172 % Double Excitation Contribution (+/-): 0.0034 % / 2.0794 % ||T1||/||T2|| : 6.8566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | -0.575872 | | 2 1 | 2 2 | 6 | | 0.790573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054404 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038595 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045412 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 | | 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043590 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060435 | | 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040546 | | 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 | | 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028864 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149623 4.071455 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.673395070465977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4237 % Double Excitation Contribution (+/-): 0.0038 % / 1.5725 % ||T1||/||T2|| : 7.9019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 5 | | 0.794264 | | 2 1 | 2 2 | 6 | | 0.567920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042978 | | 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061269 | | 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042806 | | 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047564 | | 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044423 | | 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025110 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 168 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= 0.443722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1716716599 4.6714234965 2 0.2764188135 7.5217385357 3 0.4436701991 12.0728802510 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.651346649050553 @@ 3 2 -7.546599495534053 @@ 3 3 -7.379348109855687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3936 % Double Excitation Contribution : 9.6064 % ||T1||/||T2|| : 3.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.852462 | | 3 1 | 2 2 | 6 | | 0.419061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114478 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151828 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110866 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111713 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107523 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066880 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073829 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4325 % Double Excitation Contribution : 8.5675 % ||T1||/||T2|| : 3.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.421916 | | 3 1 | 2 2 | 6 | | 0.857966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082503 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069844 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111185 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130590 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119043 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089228 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191241 Printed all double excitations greater than 0.058540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0054 % Double Excitation Contribution : 8.9946 % ||T1||/||T2|| : 3.1808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.952590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.103511 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.166210 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.108703 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136512 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.190793 Printed all double excitations greater than 0.059982 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= 0.443670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171672 4.671424 2 0.276419 7.521739 3 0.443670 12.072880 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.379348108995923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3936 % Double Excitation Contribution : 9.6064 % ||T1||/||T2|| : 3.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.852462 | | 3 1 | 2 2 | 6 | | 0.419061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114478 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151828 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110866 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111713 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107523 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066880 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073829 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4325 % Double Excitation Contribution : 8.5675 % ||T1||/||T2|| : 3.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.421916 | | 3 1 | 2 2 | 6 | | 0.857966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082503 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069844 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111185 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130590 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119043 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089228 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191241 Printed all double excitations greater than 0.058540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0054 % Double Excitation Contribution : 8.9946 % ||T1||/||T2|| : 3.1808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 7 | | -0.952590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.103511 | | 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.166210 | | 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.108703 | | 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136512 | | 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.190793 Printed all double excitations greater than 0.059982 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= 0.276419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171677 4.671556 2 0.276423 7.521855 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.546595201554958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3977 % Double Excitation Contribution : 9.6023 % ||T1||/||T2|| : 3.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.852492 | | 3 1 | 2 2 | 6 | | 0.419047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114429 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151783 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110842 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111708 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107528 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066856 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073802 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.190155 Printed all double excitations greater than 0.061975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4325 % Double Excitation Contribution : 8.5675 % ||T1||/||T2|| : 3.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.421892 | | 3 1 | 2 2 | 6 | | 0.857977 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082497 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069840 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111187 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130593 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119045 | | 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089229 | | 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.191241 Printed all double excitations greater than 0.058540 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171680 4.671641 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.651338670432812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3977 % Double Excitation Contribution : 9.6023 % ||T1||/||T2|| : 3.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.852492 | | 3 1 | 2 2 | 6 | | 0.419047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114429 | | 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151783 | | 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110842 | | 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111708 | | 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107528 | | 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066856 | | 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073802 | | 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.190155 Printed all double excitations greater than 0.061975 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 328 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= 0.405575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1496289178 4.0716099719 2 0.2617575433 7.1227850805 3 0.4055286823 11.0349967833 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.673389391160681 @@ 3 2 -7.561260765688467 @@ 3 3 -7.417489626647568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4237 % Double Excitation Contribution (+/-): 0.0038 % / 1.5725 % ||T1||/||T2|| : 7.9019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.794254 | | 3 1 | 2 2 | 6 | | 0.567935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042977 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061268 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042805 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047563 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044422 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9172 % Double Excitation Contribution (+/-): 0.0034 % / 2.0794 % ||T1||/||T2|| : 6.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.575887 | | 3 1 | 2 2 | 6 | | 0.790562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054406 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038596 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045413 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043589 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060434 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040545 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1002 % Double Excitation Contribution (+/-): 0.0045 % / 1.8954 % ||T1||/||T2|| : 7.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.204236 | | 3 1 | 3 2 | 7 | | -0.966773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.061627 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071084 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050549 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047032 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027567 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= 0.405529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149629 4.071610 2 0.261758 7.122785 3 0.405529 11.034997 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.417489627924574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4237 % Double Excitation Contribution (+/-): 0.0038 % / 1.5725 % ||T1||/||T2|| : 7.9019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.794254 | | 3 1 | 2 2 | 6 | | 0.567935 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042977 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061268 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042805 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047563 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044422 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9172 % Double Excitation Contribution (+/-): 0.0034 % / 2.0794 % ||T1||/||T2|| : 6.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.575887 | | 3 1 | 2 2 | 6 | | 0.790562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054406 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038596 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045413 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043589 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060434 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040545 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1002 % Double Excitation Contribution (+/-): 0.0045 % / 1.8954 % ||T1||/||T2|| : 7.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 6 | | 0.204236 | | 3 1 | 3 2 | 7 | | -0.966773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.061627 | | 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071084 | | 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050549 | | 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047032 | | 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027567 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= 0.261758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149626 4.071520 2 0.261753 7.122675 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.561264818444942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4237 % Double Excitation Contribution (+/-): 0.0038 % / 1.5725 % ||T1||/||T2|| : 7.9019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.794264 | | 3 1 | 2 2 | 6 | | 0.567920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042978 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061269 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042806 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047564 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044423 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9172 % Double Excitation Contribution (+/-): 0.0034 % / 2.0794 % ||T1||/||T2|| : 6.8566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | -0.575872 | | 3 1 | 2 2 | 6 | | 0.790573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054404 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038595 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045412 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 | | 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043590 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060435 | | 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040546 | | 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 | | 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028864 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149623 4.071455 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.673395070465977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4237 % Double Excitation Contribution (+/-): 0.0038 % / 1.5725 % ||T1||/||T2|| : 7.9019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 5 | | 0.794264 | | 3 1 | 2 2 | 6 | | 0.567920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042978 | | 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061269 | | 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042806 | | 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047564 | | 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044423 | | 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025110 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 102 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= 0.682961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4220884890 11.4856120447 2 0.5673699252 15.4389210250 3 0.6768860645 18.4190067687 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.400929819990062 @@ 4 2 -7.255648383741497 @@ 4 3 -7.146132244441764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2051 % Double Excitation Contribution : 12.7949 % ||T1||/||T2|| : 2.6107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.933834 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.094884 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.094884 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.126030 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.076840 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.076840 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105154 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.145535 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.109275 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.107544 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.103986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.186767 Printed all double excitations greater than 0.071540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7952 % Double Excitation Contribution : 97.2048 % ||T1||/||T2|| : 0.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.167182 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.438459 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463498 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463498 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.391757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8963 Printed all single excitations greater than 0.033438 Printed all double excitations greater than 0.197185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4190 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 2 2 | 6 5 | 38 | -0.653556 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.251381 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.653556 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.251381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 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= 0.676886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422089 11.485624 2 0.567379 15.439159 3 0.676895 18.419256 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.146123070161374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2054 % Double Excitation Contribution : 12.7946 % ||T1||/||T2|| : 2.6107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.933835 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.094879 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.094879 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.126026 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.076839 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.076839 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105156 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.145536 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.109277 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.107545 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.103987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.186768 Printed all double excitations greater than 0.071539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7949 % Double Excitation Contribution : 97.2051 % ||T1||/||T2|| : 0.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.167173 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.438459 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463499 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463499 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.391759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8963 Printed all single excitations greater than 0.033436 Printed all double excitations greater than 0.197185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4193 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 2 2 | 6 5 | 38 | -0.653556 | | 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.251381 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.653556 | | 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.251381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 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= 0.567379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422097 11.485842 2 0.567531 15.443315 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= 0.567531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422097 11.485841 2 0.567531 15.443309 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.255487132512594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2106 % Double Excitation Contribution : 12.7894 % ||T1||/||T2|| : 2.6113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.933863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.094799 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.094799 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.125957 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.076815 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.076815 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105186 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.145558 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.109299 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.107553 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.103999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.186773 Printed all double excitations greater than 0.071525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7897 % Double Excitation Contribution : 97.2103 % ||T1||/||T2|| : 0.1694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.167019 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.438460 | | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463511 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463511 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.391765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8963 Printed all single excitations greater than 0.033405 Printed all double excitations greater than 0.197191 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422107 11.486103 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.400911774800202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2183 % Double Excitation Contribution : 12.7817 % ||T1||/||T2|| : 2.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.933904 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.094756 | | 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.094756 | | 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.125922 | | 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.076801 | | 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.076801 | | 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105123 | | 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.145505 | | 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.109243 | | 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.107551 | | 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.104017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.186781 Printed all double excitations greater than 0.071503 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 202 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= 0.687899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4248148833 11.5598010076 2 0.5451456290 14.8341671611 3 0.6818312124 18.5535710866 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.398203425686002 @@ 4 2 -7.277872679986709 @@ 4 3 -7.141187096598627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9455 % Double Excitation Contribution (+/-): 0.0037 % / 2.0507 % ||T1||/||T2|| : 6.9047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989673 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058857 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079162 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058742 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.056389 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.056477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197935 Printed all double excitations greater than 0.028667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0094 % / 99.9906 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.424771 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.468619 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.203325 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.468619 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.447912 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.203325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2668 % Double Excitation Contribution (+/-): 0.0041 % / 99.7290 % ||T1||/||T2|| : 0.0517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.051656 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.651666 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.248133 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.651663 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.248131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.010331 Printed all double excitations greater than 0.199733 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= 0.681831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424815 11.559796 2 0.545154 14.834405 3 0.681840 18.553820 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.141177938065909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9455 % Double Excitation Contribution (+/-): 0.0037 % / 2.0507 % ||T1||/||T2|| : 6.9047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989673 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058857 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079162 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058742 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.056389 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.056477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197935 Printed all double excitations greater than 0.028667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0094 % / 99.9906 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.424771 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.468619 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.203325 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.468619 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.447912 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.203325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2668 % Double Excitation Contribution (+/-): 0.0041 % / 99.7290 % ||T1||/||T2|| : 0.0517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.051655 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.651666 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.248134 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.651663 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.248131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.010331 Printed all double excitations greater than 0.199733 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= 0.545154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424811 11.559685 2 0.545344 14.839563 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= 0.545344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424811 11.559685 2 0.545344 14.839556 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.277674652853484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9455 % Double Excitation Contribution (+/-): 0.0037 % / 2.0507 % ||T1||/||T2|| : 6.9047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989673 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058857 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079162 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058742 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.056389 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.056477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197935 Printed all double excitations greater than 0.028667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0094 % / 99.9906 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.424746 | | 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.468608 | | 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.203362 | | 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.468608 | | 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.447895 | | 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.203361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.424811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.424807 11.559593 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.398211064597588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9455 % Double Excitation Contribution (+/-): 0.0037 % / 2.0507 % ||T1||/||T2|| : 6.9047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.989673 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058857 | | 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079162 | | 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058742 | | 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.056389 | | 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.056477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.197935 Printed all double excitations greater than 0.028667 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.7792985990 Total MP2 energy: -7.8119629302 Total CC2 energy: -7.8120698341 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1357442 | 3.69379 | 29792.405 | 96.83 | | ^1A1 | 2 | 0.2484294 | 6.76011 | 54523.949 | 96.89 | | ^1A1 | 3 | 0.2744254 | 7.46750 | 60229.415 | 96.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1158630 | 3.15279 | 25428.989 | 99.52 | | ^3A1 | 2 | 0.2186455 | 5.94965 | 47987.147 | 99.32 | | ^3A1 | 3 | 0.2735964 | 7.44494 | 60047.477 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1807592 | 4.91871 | 39672.051 | 95.82 | | ^1B1 | 2 | 0.2834688 | 7.71358 | 62214.218 | 96.38 | | ^1B1 | 3 | 0.4545010 | 12.36760 | 99751.436 | 97.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1529729 | 4.16260 | 33573.661 | 99.52 | | ^3B1 | 2 | 0.2671239 | 7.26881 | 58626.917 | 99.13 | | ^3B1 | 3 | 0.4115271 | 11.19822 | 90319.765 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1807592 | 4.91871 | 39672.051 | 95.82 | | ^1B2 | 2 | 0.2834688 | 7.71358 | 62214.218 | 96.38 | | ^1B2 | 3 | 0.4545010 | 12.36760 | 99751.436 | 97.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1529729 | 4.16260 | 33573.661 | 99.52 | | ^3B2 | 2 | 0.2671239 | 7.26881 | 58626.917 | 99.13 | | ^3B2 | 3 | 0.4115271 | 11.19822 | 90319.765 | 99.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4365895 | 11.88021 | 95820.324 | 95.57 | | ^1A2 | 2 | 0.7265965 | 19.77170 | 159469.502 | 0.19 | | ^1A2 | 3 | 0.8605967 | 23.41803 | 188879.137 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4331030 | 11.78533 | 95055.111 | 99.44 | | ^3A2 | 2 | 0.7259917 | 19.75524 | 159336.757 | 0.00 | | ^3A2 | 3 | 0.8605993 | 23.41810 | 188879.706 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6763256459 2 ^1A1 -7.5636404406 3 ^1A1 -7.5376444267 1 ^3A1 -7.6962068337 2 ^3A1 -7.5934243004 3 ^3A1 -7.5384733966 1 ^1B1 -7.6313106695 2 ^1B1 -7.5286009959 3 ^1B1 -7.3575688447 1 ^3B1 -7.6590969773 2 ^3B1 -7.5449459434 3 ^3B1 -7.4005426997 1 ^1B2 -7.6313106695 2 ^1B2 -7.5286009959 3 ^1B2 -7.3575688447 1 ^3B2 -7.6590969773 2 ^3B2 -7.5449459434 3 ^3B2 -7.4005426997 1 ^1A2 -7.3754803107 2 ^1A2 -7.0854733149 3 ^1A2 -6.9514731574 1 ^3A2 -7.3789668766 2 ^3A2 -7.0860781465 3 ^3A2 -6.9514705626 Total SCF energy: -7.7792985990 Total RSTAR energy: -7.8120698341 Total CCSD energy: -7.8229452348 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1279347 | 3.48128 | 28078.411 | 91.76 | | ^1A1 | 2 | 0.2387890 | 6.49778 | 52408.131 | 92.09 | | ^1A1 | 3 | 0.2686102 | 7.30925 | 58953.113 | 91.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1145447 | 3.11692 | 25139.653 | 98.82 | | ^3A1 | 2 | 0.2147708 | 5.84421 | 47136.742 | 98.31 | | ^3A1 | 3 | 0.2674815 | 7.27854 | 58705.408 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1717942 | 4.67476 | 37704.465 | 90.52 | | ^1B1 | 2 | 0.2765204 | 7.52450 | 60689.218 | 91.55 | | ^1B1 | 3 | 0.4437219 | 12.07429 | 97385.699 | 91.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1496517 | 4.07223 | 32844.756 | 98.45 | | ^3B1 | 2 | 0.2617918 | 7.12372 | 57456.649 | 97.95 | | ^3B1 | 3 | 0.4055752 | 11.03626 | 89013.471 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1717942 | 4.67476 | 37704.465 | 90.52 | | ^1B2 | 2 | 0.2765204 | 7.52450 | 60689.218 | 91.55 | | ^1B2 | 3 | 0.4437219 | 12.07429 | 97385.699 | 91.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1496517 | 4.07223 | 32844.756 | 98.45 | | ^3B2 | 2 | 0.2617918 | 7.12372 | 57456.649 | 97.95 | | ^3B2 | 3 | 0.4055752 | 11.03626 | 89013.471 | 98.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4223773 | 11.49347 | 92701.095 | 87.52 | | ^1A2 | 2 | 0.5732212 | 15.59814 | 125807.514 | 2.62 | | ^1A2 | 3 | 0.6829607 | 18.58431 | 149892.549 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4248487 | 11.56072 | 93243.521 | 97.98 | | ^3A2 | 2 | 0.5510291 | 14.99427 | 120936.915 | 0.00 | | ^3A2 | 3 | 0.6878995 | 18.71870 | 150976.487 | 0.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6950105801 2 ^1A1 -7.5841562181 3 ^1A1 -7.5543350845 1 ^3A1 -7.7084005446 2 ^3A1 -7.6081744339 3 ^3A1 -7.5554637118 1 ^1B1 -7.6511510510 2 ^1B1 -7.5464248082 3 ^1B1 -7.3792233386 1 ^3B1 -7.6732935120 2 ^3B1 -7.5611534765 3 ^3B1 -7.4173700170 1 ^1B2 -7.6511510510 2 ^1B2 -7.5464248082 3 ^1B2 -7.3792233386 1 ^3B2 -7.6732935120 2 ^3B2 -7.5611534765 3 ^3B2 -7.4173700170 1 ^1A2 -7.4005679647 2 ^1A2 -7.2497240170 3 ^1A2 -7.1399845220 1 ^3A2 -7.3980964889 2 ^3A2 -7.2719160985 3 ^3A2 -7.1350457401 Total SCF energy: -7.7792985990 Total RSTAR energy: -7.8229452348 Total CC3 energy: -7.8230183090 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1277360 | 3.47587 | 28034.812 | 91.62 | | ^1A1 | 2 | 0.2387280 | 6.49612 | 52394.748 | 92.00 | | ^1A1 | 3 | 0.2685645 | 7.30801 | 58943.095 | 91.85 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1145897 | 3.11815 | 25149.542 | 98.80 | | ^3A1 | 2 | 0.2148117 | 5.84533 | 47145.729 | 98.29 | | ^3A1 | 3 | 0.2674413 | 7.27745 | 58696.573 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1716796 | 4.67164 | 37679.325 | 90.40 | | ^1B1 | 2 | 0.2764231 | 7.52186 | 60667.859 | 91.43 | | ^1B1 | 3 | 0.4436702 | 12.07288 | 97374.353 | 91.01 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1496232 | 4.07146 | 32838.505 | 98.42 | | ^3B1 | 2 | 0.2617535 | 7.12267 | 57448.250 | 97.92 | | ^3B1 | 3 | 0.4055287 | 11.03500 | 89003.257 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1716796 | 4.67164 | 37679.325 | 90.40 | | ^1B2 | 2 | 0.2764231 | 7.52186 | 60667.859 | 91.43 | | ^1B2 | 3 | 0.4436702 | 12.07288 | 97374.353 | 91.01 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1496232 | 4.07146 | 32838.505 | 98.42 | | ^3B2 | 2 | 0.2617535 | 7.12267 | 57448.250 | 97.92 | | ^3B2 | 3 | 0.4055287 | 11.03500 | 89003.257 | 98.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4221065 | 11.48610 | 92641.675 | 87.22 | | ^1A2 | 2 | 0.5675312 | 15.44331 | 124558.695 | 2.79 | | ^1A2 | 3 | 0.6768952 | 18.41926 | 148561.332 | 0.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4248072 | 11.55959 | 93234.413 | 97.95 | | ^3A2 | 2 | 0.5453437 | 14.83956 | 119689.097 | 0.00 | | ^3A2 | 3 | 0.6818404 | 18.55382 | 149646.663 | 0.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6952823042 2 ^1A1 -7.5842902674 3 ^1A1 -7.5544538064 1 ^3A1 -7.7084285626 2 ^3A1 -7.6082065591 3 ^3A1 -7.5555770429 1 ^1B1 -7.6513386704 2 ^1B1 -7.5465952016 3 ^1B1 -7.3793481090 1 ^3B1 -7.6733950705 2 ^3B1 -7.5612648184 3 ^3B1 -7.4174896279 1 ^1B2 -7.6513386704 2 ^1B2 -7.5465952016 3 ^1B2 -7.3793481090 1 ^3B2 -7.6733950705 2 ^3B2 -7.5612648184 3 ^3B2 -7.4174896279 1 ^1A2 -7.4009117748 2 ^1A2 -7.2554871325 3 ^1A2 -7.1461230702 1 ^3A2 -7.3982110646 2 ^3A2 -7.2776746529 3 ^3A2 -7.1411779381 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 199.523 31.059 Date and time (Linux) : Wed Oct 9 17:19:49 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 minutes 20 seconds Total wall time used in DALTON: 31.10 seconds Date and time (Linux) : Wed Oct 9 17:19:49 2019 Host name : nazare064.cluster