************************************************************************ *************** 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) : Thu Jan 16 08:09:55 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.700 ******************************************************************* *********** 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: 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" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.07563587 Isotope 1 1 : 0.00000000 0.00000000 -2.62436413 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.6243641256 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0756358744 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.999748 0.000000 1.000000 0.000000 IC 1.999748 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 252721.36 MHz ( 8.429877 cm-1) @ Nuclear repulsion energy : 6.296296296296 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -1.33855426 -3.40226535 -11.34873562 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.04 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: 9 3 3 1 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 -104.884298 -10.685800 -8.072590 -2.455972 -0.688900 -0.296425 -0.222224 -0.149865 -0.020073 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:09:55 2020 Host name : nazare094.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 18 @ 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 -460.012196892 1.03D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003720 @ MULPOP H 0.06; Cl -0.06; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.073287860 2.13D-01 -6.11D-02 5 2 2 0 Virial theorem: -V/T = 2.000029 @ MULPOP H 0.14; Cl -0.14; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.077659442 5.99D-02 -4.37D-03 5 2 2 0 Virial theorem: -V/T = 2.000736 @ MULPOP H 0.17; Cl -0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.078114565 1.52D-02 -4.55D-04 5 2 2 0 Virial theorem: -V/T = 2.000533 @ MULPOP H 0.19; Cl -0.19; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.078157997 2.90D-03 -4.34D-05 5 2 2 0 Virial theorem: -V/T = 2.000556 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 6 -460.078159388 6.98D-04 -1.39D-06 5 2 2 0 Virial theorem: -V/T = 2.000559 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 7 -460.078159440 7.72D-05 -5.22D-08 5 2 2 0 Virial theorem: -V/T = 2.000561 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 8 -460.078159441 1.07D-05 -8.33D-10 5 2 2 0 Virial theorem: -V/T = 2.000561 @ MULPOP H 0.20; Cl -0.20; ----------------------------------------------------------------------------- @ 9 -460.078159441 9.89D-07 -1.35D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.078159440946 9.89D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.85364827 -10.57274703 -8.04122196 -1.08938830 -0.58889012 0.10692487 0.50941201 0.72117608 0.85177061 0.98379648 1.22851638 2.21528846 3.19857096 2 B1 -8.03792381 -0.46825034 0.75201907 0.89653365 1.62570088 3 B2 -8.03792381 -0.46825034 0.75201907 0.89653365 1.62570088 4 A2 0.98379648 E(LUMO) : 0.10692487 au (symmetry 1) - E(HOMO) : -0.46825034 au (symmetry 2) ------------------------------------------ gap : 0.57517520 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.018 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.078159440946 @ Nuclear repulsion: 6.296296296296 @ Electronic energy: -466.374455737243 @ Final gradient norm: 0.000000989497 Date and time (Linux) : Thu Jan 16 08:09:55 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 -0.0000 -0.0007 0.2349 0.6154 -0.4352 -1.8446 2 H :s -0.0000 -0.0007 0.0007 -0.0972 -0.1650 -1.0478 2.0308 3 H :pz 0.0000 0.0003 -0.0003 0.0228 0.0346 0.0034 0.0013 4 Cl :s 1.0000 0.0000 0.0000 -0.0004 0.0020 -0.0133 -0.0076 5 Cl :s 0.0001 -1.0013 0.0046 -0.0056 0.0060 -0.0751 -0.0419 6 Cl :s 0.0008 -0.0087 -0.0026 0.9373 -0.2407 0.1391 -0.0478 7 Cl :s 0.0002 -0.0013 0.0007 -0.0079 -0.1111 0.6846 -0.0826 8 Cl :pz -0.0000 0.0052 1.0001 0.0037 0.0071 0.0080 0.0157 9 Cl :pz 0.0000 0.0012 -0.0000 -0.0620 -0.7510 -0.4923 -0.0886 10 Cl :pz -0.0000 -0.0011 -0.0010 0.0188 0.0680 -0.5304 -0.1295 11 Cl :dxx -0.0003 0.0028 0.0004 -0.0018 -0.0105 -0.0017 0.0790 12 Cl :dyy -0.0003 0.0028 0.0004 -0.0018 -0.0105 -0.0017 0.0790 13 Cl :dzz -0.0003 0.0025 0.0002 0.0083 0.0369 -0.0440 -0.2230 Orbital 8 9 10 11 12 13 1 H :s 0.0560 -0.4391 0.0000 1.3085 0.8787 0.2416 2 H :s -0.1410 1.4842 -0.0000 -0.6714 0.1907 -0.4419 3 H :pz -0.1224 0.1988 0.0000 -0.2336 1.3256 0.2053 4 Cl :s 0.1062 0.1644 -0.0000 0.0631 0.0484 0.0033 5 Cl :s 0.6803 1.0684 -0.0000 0.4080 0.2850 0.6482 6 Cl :s 1.6575 2.4607 -0.0000 0.9049 0.3049 3.7190 7 Cl :s -2.3546 -4.0611 0.0000 -1.4454 -1.3934 0.2702 8 Cl :pz 0.1407 -0.1239 0.0000 -0.0881 0.0666 0.0301 9 Cl :pz 1.3545 -1.0976 0.0000 -0.6687 0.7287 0.2384 10 Cl :pz -1.6031 1.7434 -0.0000 1.0407 0.2099 -0.2858 11 Cl :dxx 0.1471 0.1266 -0.5000 0.3172 0.2901 -1.0362 12 Cl :dyy 0.1471 0.1266 0.5000 0.3172 0.2901 -1.0362 13 Cl :dzz 0.1565 0.2897 -0.0000 -0.4054 -0.4133 -1.1019 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0000 -0.0193 0.0267 -0.3148 0.9956 2 Cl :px 0.9999 0.0009 -0.1913 -0.0123 0.0212 3 Cl :px -0.0028 -0.9700 -1.8136 -0.0660 0.0890 4 Cl :px 0.0009 -0.0304 2.0582 0.1572 -0.2962 5 Cl :dxz -0.0002 0.0132 -0.0235 0.8877 0.5077 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0000 -0.0193 0.0267 -0.3148 0.9956 2 Cl :py 0.9999 0.0009 -0.1913 -0.0123 0.0212 3 Cl :py -0.0028 -0.9700 -1.8136 -0.0660 0.0890 4 Cl :py 0.0009 -0.0304 2.0582 0.1572 -0.2962 5 Cl :dyz -0.0002 0.0132 -0.0235 0.8877 0.5077 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.04 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:09:55 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8536 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5727 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0412 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0379 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0379 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -460.2274203338759548 Iter. 1: Coupled cluster CC2 energy : -460.2274122799686893 Iter. 2: Coupled cluster CC2 energy : -460.2279037166144349 Iter. 3: Coupled cluster CC2 energy : -460.2279457221234225 Iter. 4: Coupled cluster CC2 energy : -460.2279454919997761 Iter. 5: Coupled cluster CC2 energy : -460.2279454248318871 Iter. 6: Coupled cluster CC2 energy : -460.2279454589826173 Iter. 7: Coupled cluster CC2 energy : -460.2279454555385882 CC2 energy converged to within 0.10D-07 is -460.227945455539 Final 2-norm of the CC vector function: 1.79265762D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0781594409 Total MP2 energy: -460.2274203339 Total CC2 energy: -460.2279454555 +--------------------------------------------+ ! 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: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.303 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4442591154 12.0889054767 2 0.7923368963 21.5605837077 3 0.8052736837 21.9126116014 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.783686340183124 @@ 1 2 -459.435608559286266 @@ 1 3 -459.422671771836008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6669 % Double Excitation Contribution : 2.3331 % ||T1||/||T2|| : 6.4701 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 | 9 | | 0.976934 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.031945 | | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.039330 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.057641 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.041701 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.037407 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.037407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3844 % Double Excitation Contribution : 8.6156 % ||T1||/||T2|| : 3.2568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.914599 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.099748 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.081603 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.090830 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.059788 | | 1 1 2 2 | 5 1 1 1 | 11 7 | 315 | 0.067610 | | 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.067610 | | 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | -0.067610 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.059817 | | 1 1 3 3 | 5 1 1 1 | 12 8 | 447 | -0.067610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.191190 Printed all double excitations greater than 0.058705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1916 % Double Excitation Contribution : 2.8084 % ||T1||/||T2|| : 5.8829 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 | 10 | | 0.942720 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.039388 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.071791 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.048153 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.037463 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.037463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.197172 Printed all double excitations greater than 0.033516 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3045637136 8.2876002277 2 0.6964461028 18.9512624844 3 0.7170340146 19.5114880636 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.923381741920423 @@ 1 2 -459.531499352753372 @@ 1 3 -459.510911440913503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5788 % Double Excitation Contribution (+/-): 0.1111 % / 0.3101 % ||T1||/||T2|| : 15.3766 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 | 9 | | 0.967296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.017228 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.019064 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.016526 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.016526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.199578 Printed all double excitations greater than 0.012979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5107 % Double Excitation Contribution (+/-): 0.1093 % / 0.3800 % ||T1||/||T2|| : 14.2604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.267883 | | 1 1 | 2 2 | 10 | | 0.923430 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | -0.020078 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.016266 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.015930 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.015930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.013990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0942 % Double Excitation Contribution (+/-): 0.1087 % / 0.7971 % ||T1||/||T2|| : 10.4597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.754493 | | 1 1 | 2 2 | 10 | | 0.273055 | | 2 2 | 1 1 | 17 | | 0.326068 | | 3 3 | 1 1 | 20 | | 0.326068 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.024524 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.029056 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.022118 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.022118 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.022719 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.022719 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.022719 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.022719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.019034 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2554105821 6.9500754795 2 0.6405008315 17.4289142129 3 0.8218744041 22.3643401817 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.972534873485301 @@ 2 2 -459.587444624033253 @@ 2 3 -459.406071051458923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9635 % Double Excitation Contribution : 3.0365 % ||T1||/||T2|| : 5.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.974753 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.095052 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.041575 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.038677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3387 % Double Excitation Contribution : 3.6613 % ||T1||/||T2|| : 5.1296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.970524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.039341 | | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.039756 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.052474 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.097768 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.053920 | | 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.040275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196305 Printed all double excitations greater than 0.038269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8516 % Double Excitation Contribution : 2.1484 % ||T1||/||T2|| : 6.7488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.984341 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.034726 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.030647 | | 1 1 2 1 | 6 4 1 2 | 12 12 | 177 | 0.032975 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.030416 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.036265 | | 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | -0.033749 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | 0.033749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197840 Printed all double excitations greater than 0.029315 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2307728304 6.2796481534 2 0.6194402954 16.8558278745 3 0.7900717492 21.4989459198 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.997172625130702 @@ 2 2 -459.608505160093387 @@ 2 3 -459.437873706380458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2239 % Double Excitation Contribution (+/-): 0.1674 % / 0.6087 % ||T1||/||T2|| : 11.3070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.980582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.040359 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.022924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8973 % Double Excitation Contribution (+/-): 0.3160 % / 0.7867 % ||T1||/||T2|| : 9.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.975576 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.021431 | | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.021932 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.040036 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.045964 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.026309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4244 % Double Excitation Contribution (+/-): 0.1373 % / 0.4384 % ||T1||/||T2|| : 13.1424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.978523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.020318 | | 1 1 2 1 | 6 4 1 2 | 12 12 | (-) 177 | -0.015866 | | 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | -0.016050 | | 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | 0.016050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015174 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2554105821 6.9500754795 2 0.6405008315 17.4289142129 3 0.8218744041 22.3643401817 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.972534873485301 @@ 3 2 -459.587444624033253 @@ 3 3 -459.406071051458923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9635 % Double Excitation Contribution : 3.0365 % ||T1||/||T2|| : 5.6509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.974753 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.041575 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.095052 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.038677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3387 % Double Excitation Contribution : 3.6613 % ||T1||/||T2|| : 5.1296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.970524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.097768 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.053920 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.052474 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.039341 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.039756 | | 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.040275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196305 Printed all double excitations greater than 0.038269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8516 % Double Excitation Contribution : 2.1484 % ||T1||/||T2|| : 6.7488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.984341 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.032975 | | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.030647 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | 0.033749 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.034726 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.030416 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.036265 | | 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | 0.033749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197840 Printed all double excitations greater than 0.029315 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2307728304 6.2796481535 2 0.6194402954 16.8558278745 3 0.7900717492 21.4989459198 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.997172625130702 @@ 3 2 -459.608505160093387 @@ 3 3 -459.437873706380458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2239 % Double Excitation Contribution (+/-): 0.1674 % / 0.6087 % ||T1||/||T2|| : 11.3070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.980582 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.040359 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.022924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199222 Printed all double excitations greater than 0.017619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8973 % Double Excitation Contribution (+/-): 0.3160 % / 0.7867 % ||T1||/||T2|| : 9.4703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.975576 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.040036 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.045964 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.026309 | | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.021932 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.021431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4244 % Double Excitation Contribution (+/-): 0.1373 % / 0.4384 % ||T1||/||T2|| : 13.1424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.978523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 4 14 | (-) 199 | -0.015866 | | 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | 0.016050 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.020318 | | 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | 0.016050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015174 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8530953683 23.2139058335 2 0.8541913707 23.2437295775 3 0.9372203711 25.5030636070 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.374850087275775 @@ 4 2 -459.373754084820121 @@ 4 3 -459.290725084454948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5168 % Double Excitation Contribution : 1.4832 % ||T1||/||T2|| : 8.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.701240 | | 3 2 | 1 1 | 3 | | 0.701240 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.030401 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030401 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030401 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.030401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4764 % Double Excitation Contribution : 1.5236 % ||T1||/||T2|| : 8.0396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701211 | | 3 2 | 1 1 | 3 | | 0.701211 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.030403 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.030403 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.025352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3554 % Double Excitation Contribution : 1.6446 % ||T1||/||T2|| : 7.7334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | -0.700175 | | 3 2 | 2 1 | 4 | | 0.700175 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.032002 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.032002 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.032002 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.032002 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.025843 | | 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | -0.025843 | | 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | -0.025843 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.025843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.025648 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.521 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8146485735 22.1677153307 2 0.8561546863 23.2971541130 3 0.8991728579 24.4677381076 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.413296881998008 @@ 4 2 -459.371790769203471 @@ 4 3 -459.328772597635805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6255 % Double Excitation Contribution (+/-): 0.0907 % / 0.2838 % ||T1||/||T2|| : 16.3102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703897 | | 3 2 | 1 1 | 3 | | 0.703897 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014140 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199625 Printed all double excitations greater than 0.012239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5556 % Double Excitation Contribution (+/-): 0.0853 % / 0.3591 % ||T1||/||T2|| : 14.9672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.704941 | | 3 2 | 1 1 | 3 | | -0.704941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010372 | | 3 2 1 1 | 1 1 2 1 | 4 1 | (-) 4 | -0.004169 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.010058 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004614 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (-) 46 | -0.004169 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005490 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004614 | | 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | 0.002743 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005490 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010058 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.006387 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.004270 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.006686 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.002773 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.009014 | | 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.006197 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.006176 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.009014 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.002780 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.002852 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.006390 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.005363 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.002888 | | 1 2 3 1 | 5 2 1 2 | 12 5 | (-) 72 | 0.002726 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.002888 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.006176 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.009014 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.002888 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.006387 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | 0.004270 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.006686 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.002773 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.002780 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.006390 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.005363 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.009014 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.002888 | | 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.006197 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | -0.002852 | | 3 1 1 2 | 2 7 2 1 | 5 13 | (-) 185 | 0.002726 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.012766 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.006236 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.004633 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.002709 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.007683 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.003469 | | 4 1 2 2 | 1 7 1 1 | 7 13 | (-) 187 | 0.004381 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.005672 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.005576 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.006268 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.011474 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.004633 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.003469 | | 1 1 3 2 | 5 2 1 1 | 12 8 | (-) 117 | 0.004381 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 128 | -0.002854 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | 0.003834 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.006548 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.004213 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004115 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | 0.003834 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003794 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.005672 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.005672 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | -0.004607 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.006548 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003794 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.004353 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.005576 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.005576 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.005672 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.005576 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.011474 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.006268 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | -0.004014 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.004213 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.004266 | | 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | 0.004704 | | 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | 0.003972 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.009126 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.003259 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.006176 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.009126 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | 0.003259 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (+) 322 | -0.003064 | | 4 1 1 1 | 1 5 1 2 | 1 13 | (-) 322 | 0.004346 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (+) 323 | -0.004103 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 323 | 0.003935 | | 4 1 1 1 | 1 6 2 2 | 2 14 | (-) 331 | -0.002686 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003021 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005103 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.004290 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004002 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.009126 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.003723 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (+) 278 | -0.003319 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.005577 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.010755 | | 3 1 2 1 | 1 1 1 2 | 3 9 | (-) 292 | -0.003183 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.003391 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.004430 | | 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | -0.004162 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.006176 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.009126 | | 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | 0.003259 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.003259 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003816 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003021 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005103 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.004290 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.004002 | | 2 1 3 1 | 1 2 1 2 | 6 10 | (+) 303 | -0.003510 | | 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.004560 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.004863 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003723 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.003816 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (+) 344 | 0.003319 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | -0.005577 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.010755 | | 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.004560 | | 3 2 2 2 | 3 1 1 1 | 5 17 | (-) 358 | 0.003183 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | 0.003391 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.004430 | | 2 2 3 2 | 3 2 1 1 | 8 18 | (+) 369 | 0.003510 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.004863 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (+) 388 | 0.003064 | | 3 3 2 3 | 1 2 1 1 | 3 21 | (-) 388 | -0.004346 | | 3 3 2 3 | 2 2 1 1 | 4 21 | (+) 389 | 0.004103 | | 3 3 2 3 | 2 2 1 1 | 4 21 | (-) 389 | -0.003935 | | 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | 0.004162 | | 2 3 3 3 | 2 3 1 1 | 7 22 | (-) 400 | 0.002686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9989 Printed all single excitations greater than 0.199555 Printed all double excitations greater than 0.002667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6089 % Double Excitation Contribution (+/-): 0.0888 % / 0.3022 % ||T1||/||T2|| : 15.9597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.700963 | | 3 2 | 2 1 | 4 | | 0.700963 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.015222 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.015222 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.012619 | | 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.012619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199609 Printed all double excitations greater than 0.012507 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2279454555385882 Iter. 1: Coupled cluster CCSD energy : -460.2409183515426321 Iter. 2: Coupled cluster CCSD energy : -460.2442777340480120 Iter. 3: Coupled cluster CCSD energy : -460.2444942157143828 Iter. 4: Coupled cluster CCSD energy : -460.2444965631094078 Iter. 5: Coupled cluster CCSD energy : -460.2444870440069735 Iter. 6: Coupled cluster CCSD energy : -460.2444877759469932 Iter. 7: Coupled cluster CCSD energy : -460.2444877114539281 Iter. 8: Coupled cluster CCSD energy : -460.2444876494164987 Iter. 9: Coupled cluster CCSD energy : -460.2444876552642654 CCSD energy converged to within 0.10D-07 is -460.244487655264 Final 2-norm of the CC vector function: 5.07971505D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0781594409 Total RSTAR energy: -460.2279454555 Total CCSD energy: -460.2444876553 +--------------------------------------------+ ! 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: 551 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 0.4412658941 12.0074557838 2 0.7020241489 19.1030488403 3 0.7968304910 21.6828606415 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.803221761137308 @@ 1 2 -459.542463506367824 @@ 1 3 -459.447657164238024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0275 % Double Excitation Contribution : 3.9725 % ||T1||/||T2|| : 4.9166 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 | 9 | | 0.967120 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.046965 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.095604 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.056504 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.042038 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.042038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.4318 % Double Excitation Contribution : 34.5682 % ||T1||/||T2|| : 1.3758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.769606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.119266 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.201106 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.173998 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.251541 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.131599 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.251547 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.131601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.161780 Printed all double excitations greater than 0.117589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1678 % Double Excitation Contribution : 5.8322 % ||T1||/||T2|| : 4.0182 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 | 10 | | 0.926989 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.130112 | | 1 1 1 1 | 4 1 2 2 | 12 9 | 75 | 0.054425 | | 1 1 1 1 | 6 1 2 2 | 14 9 | 100 | -0.065207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.194080 Printed all double excitations greater than 0.048300 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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 0.3043805966 8.2826173609 2 0.6857147591 18.6592477694 3 0.6995421731 19.0355108443 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.940107058636954 @@ 1 2 -459.558772896122434 @@ 1 3 -459.544945482129094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3952 % Double Excitation Contribution (+/-): 0.1149 % / 0.4900 % ||T1||/||T2|| : 12.8192 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 | 9 | | 0.966396 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.020960 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.024821 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.019902 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.019902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7002 % Double Excitation Contribution (+/-): 0.0932 % / 2.2066 % ||T1||/||T2|| : 6.5178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.766180 | | 1 1 | 2 2 | 10 | | 0.482843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.045608 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.031080 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.031080 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.034668 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.040333 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.040333 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.034668 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.040333 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.040333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9127 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6234 % Double Excitation Contribution (+/-): 0.1497 % / 1.2269 % ||T1||/||T2|| : 8.4643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.389957 | | 1 1 | 2 2 | 10 | | 0.858539 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.046050 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.023635 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.023635 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.024395 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.024395 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.024395 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.024395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023465 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.2490741151 6.7776514423 2 0.6327842417 17.2189351236 3 0.7783248287 21.1792959551 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.995413540178845 @@ 2 2 -459.611703413538748 @@ 2 3 -459.466162826519906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1823 % Double Excitation Contribution : 5.8177 % ||T1||/||T2|| : 4.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.959612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.155160 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.067885 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.051250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194095 Printed all double excitations greater than 0.048240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8190 % Double Excitation Contribution : 6.1810 % ||T1||/||T2|| : 3.8960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.955680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.052732 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.057180 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.058302 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.137818 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.074433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193720 Printed all double excitations greater than 0.049723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1744 % Double Excitation Contribution : 84.8256 % ||T1||/||T2|| : 0.4230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.159074 | | 1 2 | 2 1 | 8 | | 0.078477 | | 1 2 | 3 1 | 9 | | 0.315969 | | 1 2 | 6 1 | 12 | | 0.116446 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.848330 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.200552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.077909 Printed all double excitations greater than 0.184202 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.2274633289 6.1895920373 2 0.6141207376 16.7110753420 3 0.7267490695 19.7758481549 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.017024326331864 @@ 2 2 -459.630366917670017 @@ 2 3 -459.517738585745292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7235 % Double Excitation Contribution (+/-): 0.1411 % / 1.1354 % ||T1||/||T2|| : 8.7941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.977376 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.065523 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.024959 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.025784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4011 % Double Excitation Contribution (+/-): 0.2802 % / 1.3187 % ||T1||/||T2|| : 7.8450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971944 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.027591 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.037269 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.069114 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.034008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7995 % Double Excitation Contribution (+/-): 1.6817 % / 71.5188 % ||T1||/||T2|| : 0.6051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.214373 | | 1 2 | 3 1 | 9 | | 0.374003 | | 1 2 | 6 1 | 12 | | 0.230193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.782138 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | 0.177185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.103536 Printed all double excitations greater than 0.171115 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.2490741151 6.7776514423 2 0.6327842417 17.2189351236 3 0.7783248287 21.1792959551 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.995413540178845 @@ 3 2 -459.611703413538748 @@ 3 3 -459.466162826519962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1823 % Double Excitation Contribution : 5.8177 % ||T1||/||T2|| : 4.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.959612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.067885 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.155160 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.051250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194095 Printed all double excitations greater than 0.048240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8190 % Double Excitation Contribution : 6.1810 % ||T1||/||T2|| : 3.8960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.955680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.137818 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.074433 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.057180 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.058302 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.052732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.193720 Printed all double excitations greater than 0.049723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1744 % Double Excitation Contribution : 84.8256 % ||T1||/||T2|| : 0.4230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.159074 | | 1 3 | 2 1 | 9 | | 0.078477 | | 1 3 | 3 1 | 10 | | 0.315969 | | 1 3 | 6 1 | 13 | | 0.116446 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.200552 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.848330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.077909 Printed all double excitations greater than 0.184202 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.2274633289 6.1895920373 2 0.6141207376 16.7110753420 3 0.7267490695 19.7758481549 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.017024326331864 @@ 3 2 -459.630366917670074 @@ 3 3 -459.517738585745292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7235 % Double Excitation Contribution (+/-): 0.1411 % / 1.1354 % ||T1||/||T2|| : 8.7941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.977376 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.065523 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.024959 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.025784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4011 % Double Excitation Contribution (+/-): 0.2802 % / 1.3187 % ||T1||/||T2|| : 7.8450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971944 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.037269 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.069114 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.034008 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.027591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7995 % Double Excitation Contribution (+/-): 1.6817 % / 71.5188 % ||T1||/||T2|| : 0.6051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.214373 | | 1 3 | 3 1 | 10 | | 0.374003 | | 1 3 | 6 1 | 13 | | 0.230193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | 0.177185 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.782138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.103536 Printed all double excitations greater than 0.171115 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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 0.7591058827 20.6563218295 2 0.8453029646 23.0018637423 3 0.8494507692 23.1147312469 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.485381772588710 @@ 4 2 -459.399184690710683 @@ 4 3 -459.395036886109608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9738 % Double Excitation Contribution : 98.0262 % ||T1||/||T2|| : 0.1419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.088108 | | 2 3 | 2 1 | 7 | | -0.045727 | | 3 2 | 1 1 | 3 | | -0.088108 | | 3 2 | 2 1 | 4 | | -0.045727 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.922133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.028098 Printed all double excitations greater than 0.198016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8873 % Double Excitation Contribution : 3.1127 % ||T1||/||T2|| : 5.5791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.695766 | | 3 2 | 1 1 | 3 | | 0.695766 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.038462 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.038462 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.038462 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.038462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.035286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3329 % Double Excitation Contribution : 3.6671 % ||T1||/||T2|| : 5.1254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693068 | | 3 2 | 1 1 | 3 | | 0.693068 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.092733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196299 Printed all double excitations greater than 0.038299 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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 0.7042930576 19.1647889857 2 0.8098386272 22.0368300329 3 0.8483046264 23.0835431165 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.540194597705124 @@ 4 2 -459.434649028060221 @@ 4 3 -459.396183028846679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5034 % Double Excitation Contribution (+/-): 0.3897 % / 96.1069 % ||T1||/||T2|| : 0.1905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.113044 | | 2 3 | 2 1 | 7 | | -0.068570 | | 3 2 | 1 1 | 3 | | 0.113044 | | 3 2 | 2 1 | 4 | | 0.068570 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.913426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.037435 Printed all double excitations greater than 0.196465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3174 % Double Excitation Contribution (+/-): 0.0996 % / 0.5830 % ||T1||/||T2|| : 12.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703249 | | 3 2 | 1 1 | 3 | | 0.703249 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018414 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.016524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0241 % Double Excitation Contribution (+/-): 0.1409 % / 0.8350 % ||T1||/||T2|| : 10.0731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702927 | | 3 2 | 1 1 | 3 | | -0.702927 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.030042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019758 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.2444876552642654 Iter. 1: Coupled cluster CC3 energy : -460.2468584143935004 Iter. 2: Coupled cluster CC3 energy : -460.2470547698793553 Iter. 3: Coupled cluster CC3 energy : -460.2471295774134319 Iter. 4: Coupled cluster CC3 energy : -460.2471317606661501 Iter. 5: Coupled cluster CC3 energy : -460.2471299254809765 Iter. 6: Coupled cluster CC3 energy : -460.2471294093245433 Iter. 7: Coupled cluster CC3 energy : -460.2471292796042235 Iter. 8: Coupled cluster CC3 energy : -460.2471292924063846 Iter. 9: Coupled cluster CC3 energy : -460.2471292946333961 CC3 energy converged to within 0.10D-07 is -460.247129294633 Final 2-norm of the CC vector function: 8.95159426D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0781594409 Total RSTAR energy: -460.2444876553 Total CC3 energy: -460.2471292946 +--------------------------------------------+ ! 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: 551 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= 0.796830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4381172552 11.9217769603 2 0.6638639516 18.0646570512 3 0.7747908435 21.0831313237 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.809012039430229 @@ 1 2 -459.583265342994707 @@ 1 3 -459.472338451174721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4699 % Double Excitation Contribution : 4.5301 % ||T1||/||T2|| : 4.5907 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 | 9 | | 0.964337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.045765 | | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.049566 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.108928 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.059365 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044104 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195417 Printed all double excitations greater than 0.042568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.4620 % Double Excitation Contribution : 57.5380 % ||T1||/||T2|| : 0.8591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.614854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.240904 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.168824 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.403083 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.166658 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.403098 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.166663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9193 Printed all single excitations greater than 0.130326 Printed all double excitations greater than 0.151708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.6770 % Double Excitation Contribution : 51.3230 % ||T1||/||T2|| : 0.9739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.631682 | | 1 1 | 2 2 | 10 | | 0.186310 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.220213 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.220226 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.372532 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.372873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8992 Printed all single excitations greater than 0.139538 Printed all double excitations greater than 0.143280 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= 0.774791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438156 11.922835 2 0.664373 18.078503 3 0.668191 18.182400 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= 0.668191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438332 11.927607 2 0.666649 18.140451 3 0.672602 18.302441 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= 0.672602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438326 11.927447 2 0.666562 18.138062 3 0.672433 18.297843 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= 0.672433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438326 11.927453 2 0.666564 18.138123 3 0.672439 18.298001 Converged root to diff. -0.000006 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.574690106406024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4993 % Double Excitation Contribution : 4.5007 % ||T1||/||T2|| : 4.6064 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 | 9 | | 0.964490 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.045367 | | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.049436 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.108279 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.059266 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044008 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.8762 % Double Excitation Contribution : 56.1238 % ||T1||/||T2|| : 0.8842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.625296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.239726 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.170316 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.394149 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.165813 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.394149 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.165813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9182 Printed all single excitations greater than 0.132478 Printed all double excitations greater than 0.149832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8933 % Double Excitation Contribution : 99.1067 % ||T1||/||T2|| : 0.0949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | -0.050702 | | 2 2 | 2 1 | 18 | | -0.043348 | | 3 3 | 1 1 | 20 | | 0.050702 | | 3 3 | 2 1 | 21 | | 0.043349 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.636323 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.214678 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.636324 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.214678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.018903 Printed all double excitations greater than 0.199105 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= 0.666564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438334 11.927669 2 0.666682 18.141330 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= 0.666682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438334 11.927665 2 0.666680 18.141288 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.580449223123082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4999 % Double Excitation Contribution : 4.5001 % ||T1||/||T2|| : 4.6067 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 | 9 | | 0.964493 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.045358 | | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.049435 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.108266 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.059265 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.044007 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.044007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.9310 % Double Excitation Contribution : 56.0690 % ||T1||/||T2|| : 0.8852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.625698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.239598 | | 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.170337 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.393812 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.165831 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.393812 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.165831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9182 Printed all single excitations greater than 0.132561 Printed all double excitations greater than 0.149759 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438677 11.937008 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438677 11.936998 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.808452669685721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5478 % Double Excitation Contribution : 4.4522 % ||T1||/||T2|| : 4.6326 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 | 9 | | 0.964740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | 37 | -0.044794 | | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.049245 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.107068 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.059088 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.043859 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.043859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042201 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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= 0.699542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3040404836 8.2733624158 2 0.6823725521 18.5683016900 3 0.6981154991 18.9966890697 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.943088810990275 @@ 1 2 -459.564756742517034 @@ 1 3 -459.549013795506994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3474 % Double Excitation Contribution (+/-): 0.1206 % / 0.5321 % ||T1||/||T2|| : 12.3378 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 | 9 | | 0.966458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.023054 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026271 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020609 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1295 % Double Excitation Contribution (+/-): 0.1079 % / 2.7626 % ||T1||/||T2|| : 5.8170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.786636 | | 1 1 | 2 2 | 10 | | 0.440064 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.054127 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035131 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035131 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.037484 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.045549 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.045549 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.037484 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.045549 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.045549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9105 Printed all single excitations greater than 0.197109 Printed all double excitations greater than 0.033885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4401 % Double Excitation Contribution (+/-): 0.1694 % / 1.3906 % ||T1||/||T2|| : 7.9438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.370736 | | 1 1 | 2 2 | 10 | | 0.868804 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.051268 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.025637 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.025637 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.025637 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.025637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024980 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= 0.698115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304041 8.273370 2 0.682372 18.568298 3 0.698115 18.996677 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 -459.549014241155419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3474 % Double Excitation Contribution (+/-): 0.1206 % / 0.5321 % ||T1||/||T2|| : 12.3378 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 | 9 | | 0.966458 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.023054 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026271 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020609 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1294 % Double Excitation Contribution (+/-): 0.1079 % / 2.7628 % ||T1||/||T2|| : 5.8168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.786663 | | 1 1 | 2 2 | 10 | | 0.440003 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.054128 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035132 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035132 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.037486 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.045551 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.045551 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.037486 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.045551 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.045551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9105 Printed all single excitations greater than 0.197108 Printed all double excitations greater than 0.033886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4402 % Double Excitation Contribution (+/-): 0.1694 % / 1.3904 % ||T1||/||T2|| : 7.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.370689 | | 1 1 | 2 2 | 10 | | 0.868830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.051266 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | -0.025634 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.025634 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.025634 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | 0.025634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024978 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= 0.682372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304045 8.273481 2 0.682398 18.569007 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.564730805694012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3474 % Double Excitation Contribution (+/-): 0.1206 % / 0.5320 % ||T1||/||T2|| : 12.3384 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 | 9 | | 0.966459 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.023050 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026271 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020608 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1318 % Double Excitation Contribution (+/-): 0.1077 % / 2.7605 % ||T1||/||T2|| : 5.8193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.786695 | | 1 1 | 2 2 | 10 | | 0.439979 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.054088 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035118 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035118 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.037465 | | 1 1 2 2 | 5 1 1 1 | 11 7 | (-) 315 | 0.045534 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.045534 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.037465 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.045534 | | 1 1 3 3 | 5 1 1 1 | 12 8 | (-) 447 | -0.045534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9105 Printed all single excitations greater than 0.197111 Printed all double excitations greater than 0.033872 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304245 8.278931 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304245 8.278930 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.942884206427095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3537 % Double Excitation Contribution (+/-): 0.1198 % / 0.5266 % ||T1||/||T2|| : 12.3985 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 | 9 | | 0.966457 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | -0.022752 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.026087 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.020521 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.020521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016079 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.778325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2452175276 6.6727083576 2 0.6296679654 17.1341369303 3 0.7216801009 19.6379145024 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.001911767066986 @@ 2 2 -459.617461329265893 @@ 2 3 -459.525449193730367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0147 % Double Excitation Contribution : 6.9853 % ||T1||/||T2|| : 3.6491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.953116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.179985 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.072379 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.056502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192888 Printed all double excitations greater than 0.052859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6143 % Double Excitation Contribution : 7.3857 % ||T1||/||T2|| : 3.5412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.948949 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.055737 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.061558 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.061313 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.163005 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.080347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192473 Printed all double excitations greater than 0.054353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1110 % Double Excitation Contribution : 92.8890 % ||T1||/||T2|| : 0.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.171767 | | 1 2 | 2 1 | 8 | | 0.090605 | | 1 2 | 3 1 | 9 | | 0.138033 | | 1 2 | 6 1 | 12 | | 0.105548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.902058 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.194671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.053333 Printed all double excitations greater than 0.192758 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= 0.721680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245310 6.675227 2 0.629713 17.135353 3 0.723077 19.675914 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= 0.723077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245308 6.675175 2 0.629713 17.135361 3 0.723043 19.674990 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.524086707887079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0448 % Double Excitation Contribution : 6.9552 % ||T1||/||T2|| : 3.6576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.953286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.179337 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.072302 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.056399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192919 Printed all double excitations greater than 0.052745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6427 % Double Excitation Contribution : 7.3573 % ||T1||/||T2|| : 3.5485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.949110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.055679 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.061441 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.061335 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.162372 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.080236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192502 Printed all double excitations greater than 0.054249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1536 % Double Excitation Contribution : 92.8464 % ||T1||/||T2|| : 0.2776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.171570 | | 1 2 | 2 1 | 8 | | 0.090212 | | 1 2 | 3 1 | 9 | | 0.139559 | | 1 2 | 6 1 | 12 | | 0.105926 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | -0.901450 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | -0.195210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.053493 Printed all double excitations greater than 0.192714 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= 0.629713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245452 6.679102 2 0.629790 17.137449 Converged root to diff. -0.000077 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.617339594945292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0919 % Double Excitation Contribution : 6.9081 % ||T1||/||T2|| : 3.6709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.953551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.178333 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.072154 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.056223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192968 Printed all double excitations greater than 0.052567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6863 % Double Excitation Contribution : 7.3137 % ||T1||/||T2|| : 3.5599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.949352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.055594 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.061288 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.061358 | | 1 1 2 1 | 7 3 1 2 | 13 11 | 163 | 0.161353 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.080063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192547 Printed all double excitations greater than 0.054088 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245991 6.693752 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245990 6.693736 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.001139016520028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2503 % Double Excitation Contribution : 6.7497 % ||T1||/||T2|| : 3.7169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.954441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.174952 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.071654 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | 0.055628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193132 Printed all double excitations greater than 0.051960 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.726749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2247512148 6.1157916588 2 0.6117010625 16.6452326346 3 0.6697445861 18.2246772541 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.022378079788268 @@ 2 2 -459.635428232085587 @@ 2 3 -459.577384708563670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4900 % Double Excitation Contribution (+/-): 0.1549 % / 1.3551 % ||T1||/||T2|| : 8.0762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.975715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.076438 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.027447 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0149 % Double Excitation Contribution (+/-): 0.3891 % / 1.5960 % ||T1||/||T2|| : 7.0268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.029452 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.047533 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.081332 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.037276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2837 % Double Excitation Contribution (+/-): 1.6960 % / 80.0202 % ||T1||/||T2|| : 0.4730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.241654 | | 1 2 | 2 1 | 8 | | 0.126969 | | 1 2 | 3 1 | 9 | | 0.229216 | | 1 2 | 6 1 | 12 | | 0.210958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.839296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.085519 Printed all double excitations greater than 0.180794 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= 0.669745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224817 6.117589 2 0.611732 16.646081 3 0.671117 18.262035 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= 0.671117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224817 6.117572 2 0.611735 16.646144 3 0.671086 18.261174 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.576043479466875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4961 % Double Excitation Contribution (+/-): 0.1545 % / 1.3494 % ||T1||/||T2|| : 8.0928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.975761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.076142 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.027393 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0244 % Double Excitation Contribution (+/-): 0.3858 % / 1.5898 % ||T1||/||T2|| : 7.0440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969838 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.029428 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.047248 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.081057 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.037209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3495 % Double Excitation Contribution (+/-): 1.7012 % / 79.9493 % ||T1||/||T2|| : 0.4741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.241294 | | 1 2 | 2 1 | 8 | | 0.126121 | | 1 2 | 3 1 | 9 | | 0.230621 | | 1 2 | 6 1 | 12 | | 0.211566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | 0.838566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.085673 Printed all double excitations greater than 0.180721 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= 0.611735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224885 6.119421 2 0.611769 16.647081 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.635360321797634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5011 % Double Excitation Contribution (+/-): 0.1541 % / 1.3448 % ||T1||/||T2|| : 8.1066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.975803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.075935 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.027359 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.027205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0344 % Double Excitation Contribution (+/-): 0.3825 % / 1.5831 % ||T1||/||T2|| : 7.0623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | -0.029400 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.046948 | | 1 1 2 1 | 7 3 1 2 | 13 11 | (-) 163 | -0.080757 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.037145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028040 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225293 6.130539 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225293 6.130537 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.021836186316193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5352 % Double Excitation Contribution (+/-): 0.1523 % / 1.3125 % ||T1||/||T2|| : 8.2018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.976046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.074297 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | -0.027060 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.026996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024206 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.778325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2452175276 6.6727083576 2 0.6296679654 17.1341369303 3 0.7216801009 19.6379145024 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.001911767066986 @@ 3 2 -459.617461329265893 @@ 3 3 -459.525449193730367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0147 % Double Excitation Contribution : 6.9853 % ||T1||/||T2|| : 3.6491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.953116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.072379 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.179985 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.056502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192888 Printed all double excitations greater than 0.052859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6143 % Double Excitation Contribution : 7.3857 % ||T1||/||T2|| : 3.5412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.948949 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.163005 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.080347 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.061558 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.061313 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.055737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192473 Printed all double excitations greater than 0.054353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1110 % Double Excitation Contribution : 92.8890 % ||T1||/||T2|| : 0.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.171767 | | 1 3 | 2 1 | 9 | | 0.090605 | | 1 3 | 3 1 | 10 | | 0.138033 | | 1 3 | 6 1 | 13 | | 0.105548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.194671 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.902058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.053333 Printed all double excitations greater than 0.192758 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= 0.721680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245310 6.675227 2 0.629713 17.135353 3 0.723077 19.675914 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= 0.723077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245308 6.675175 2 0.629713 17.135361 3 0.723043 19.674990 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.524086707887079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0448 % Double Excitation Contribution : 6.9552 % ||T1||/||T2|| : 3.6576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.953286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.072302 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.179337 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.056399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192919 Printed all double excitations greater than 0.052745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6427 % Double Excitation Contribution : 7.3573 % ||T1||/||T2|| : 3.5485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.949110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.162372 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.080236 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.061441 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.061335 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.055679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192502 Printed all double excitations greater than 0.054249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1536 % Double Excitation Contribution : 92.8464 % ||T1||/||T2|| : 0.2776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.171570 | | 1 3 | 2 1 | 9 | | 0.090212 | | 1 3 | 3 1 | 10 | | 0.139559 | | 1 3 | 6 1 | 13 | | 0.105926 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | -0.195210 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | -0.901450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.053493 Printed all double excitations greater than 0.192714 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= 0.629713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245452 6.679102 2 0.629790 17.137449 Converged root to diff. -0.000077 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.617339594945292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0919 % Double Excitation Contribution : 6.9081 % ||T1||/||T2|| : 3.6709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.953551 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.072154 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.178333 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.056223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192968 Printed all double excitations greater than 0.052567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6863 % Double Excitation Contribution : 7.3137 % ||T1||/||T2|| : 3.5599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.949352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | 185 | 0.161353 | | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.080063 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.061288 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.061358 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.055594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192547 Printed all double excitations greater than 0.054088 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245991 6.693752 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245990 6.693736 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.001139016520028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2503 % Double Excitation Contribution : 6.7497 % ||T1||/||T2|| : 3.7169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.954441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.071654 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.174952 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | 0.055628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193132 Printed all double excitations greater than 0.051960 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.726749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2247512148 6.1157916588 2 0.6117010625 16.6452326346 3 0.6697445861 18.2246772541 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.022378079788268 @@ 3 2 -459.635428232085530 @@ 3 3 -459.577384708563670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4900 % Double Excitation Contribution (+/-): 0.1549 % / 1.3551 % ||T1||/||T2|| : 8.0762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.975715 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.076438 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.027447 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0149 % Double Excitation Contribution (+/-): 0.3891 % / 1.5960 % ||T1||/||T2|| : 7.0268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.047533 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.081332 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.037276 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.029452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198005 Printed all double excitations greater than 0.028179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2837 % Double Excitation Contribution (+/-): 1.6960 % / 80.0202 % ||T1||/||T2|| : 0.4730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.241654 | | 1 3 | 2 1 | 9 | | 0.126969 | | 1 3 | 3 1 | 10 | | 0.229216 | | 1 3 | 6 1 | 13 | | 0.210958 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.839296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.085519 Printed all double excitations greater than 0.180794 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= 0.669745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224817 6.117589 2 0.611732 16.646081 3 0.671117 18.262035 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= 0.671117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224817 6.117572 2 0.611735 16.646144 3 0.671086 18.261174 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.576043479466875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4961 % Double Excitation Contribution (+/-): 0.1545 % / 1.3494 % ||T1||/||T2|| : 8.0928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.975761 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.076142 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.027393 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0244 % Double Excitation Contribution (+/-): 0.3858 % / 1.5898 % ||T1||/||T2|| : 7.0440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.047248 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.081057 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.037209 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.029428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3495 % Double Excitation Contribution (+/-): 1.7012 % / 79.9493 % ||T1||/||T2|| : 0.4741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.241294 | | 1 3 | 2 1 | 9 | | 0.126121 | | 1 3 | 3 1 | 10 | | 0.230621 | | 1 3 | 6 1 | 13 | | 0.211566 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | 0.838566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.085673 Printed all double excitations greater than 0.180721 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= 0.611735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224885 6.119421 2 0.611769 16.647081 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.635360321797577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5011 % Double Excitation Contribution (+/-): 0.1541 % / 1.3448 % ||T1||/||T2|| : 8.1066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.975803 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.075935 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.027359 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.027205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0344 % Double Excitation Contribution (+/-): 0.3825 % / 1.5831 % ||T1||/||T2|| : 7.0623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.046948 | | 3 1 1 1 | 2 5 2 2 | 5 13 | (-) 185 | -0.080757 | | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.037145 | | 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | -0.029400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028040 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225293 6.130539 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225293 6.130537 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.021836186316193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5352 % Double Excitation Contribution (+/-): 0.1523 % / 1.3125 % ||T1||/||T2|| : 8.2018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.976046 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.074297 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | -0.027060 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.026996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198530 Printed all double excitations greater than 0.024206 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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= 0.849451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6648017507 18.0901758611 2 0.8429591873 22.9380863186 3 0.8464770018 23.0338109219 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.582327543956467 @@ 4 2 -459.404170107345522 @@ 4 3 -459.400652292796735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4461 % Double Excitation Contribution : 99.5539 % ||T1||/||T2|| : 0.0669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.035165 | | 2 3 | 2 1 | 7 | | -0.031382 | | 3 2 | 1 1 | 3 | | -0.035165 | | 3 2 | 2 1 | 4 | | -0.031382 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.947134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.013358 Printed all double excitations greater than 0.199553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6829 % Double Excitation Contribution : 3.3171 % ||T1||/||T2|| : 5.3988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.695076 | | 3 2 | 1 1 | 3 | | 0.695076 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039032 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039032 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039032 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196655 Printed all double excitations greater than 0.036426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7300 % Double Excitation Contribution : 3.2700 % ||T1||/||T2|| : 5.4389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694820 | | 3 2 | 1 1 | 3 | | 0.694820 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037459 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.037459 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.049984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036166 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= 0.846477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.664942 18.094000 2 0.842962 22.938155 3 0.846480 23.033903 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.400648902515343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4467 % Double Excitation Contribution : 99.5533 % ||T1||/||T2|| : 0.0670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.035211 | | 2 3 | 2 1 | 7 | | -0.031380 | | 3 2 | 1 1 | 3 | | -0.035211 | | 3 2 | 2 1 | 4 | | -0.031380 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.947130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.013367 Printed all double excitations greater than 0.199553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6829 % Double Excitation Contribution : 3.3171 % ||T1||/||T2|| : 5.3988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.695076 | | 3 2 | 1 1 | 3 | | 0.695076 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039032 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039032 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039032 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196655 Printed all double excitations greater than 0.036426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7297 % Double Excitation Contribution : 3.2703 % ||T1||/||T2|| : 5.4386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694819 | | 3 2 | 1 1 | 3 | | 0.694819 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.037459 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.037459 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.050024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036168 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= 0.842962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.665107 18.098492 2 0.842965 22.938236 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.404164603088702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4472 % Double Excitation Contribution : 99.5528 % ||T1||/||T2|| : 0.0670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.035227 | | 2 3 | 2 1 | 7 | | -0.031398 | | 3 2 | 1 1 | 3 | | -0.035227 | | 3 2 | 2 1 | 4 | | -0.031398 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.947069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.013374 Printed all double excitations greater than 0.199552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6829 % Double Excitation Contribution : 3.3171 % ||T1||/||T2|| : 5.3988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.695076 | | 3 2 | 1 1 | 3 | | 0.695076 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.039032 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.039032 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.039032 | | 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.039032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196655 Printed all double excitations greater than 0.036426 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.665107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.672725 18.305781 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.672725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.672426 18.297632 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.672426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.672437 18.297954 Converged root to diff. -0.000012 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.574691842301434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4935 % Double Excitation Contribution : 99.5065 % ||T1||/||T2|| : 0.0704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.037702 | | 2 3 | 2 1 | 7 | | -0.032198 | | 3 2 | 1 1 | 3 | | -0.037702 | | 3 2 | 2 1 | 4 | | -0.032198 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.945123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.014050 Printed all double excitations greater than 0.199506 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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= 0.848305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6085735946 16.5601299038 2 0.8073752977 21.9697994272 3 0.8457229226 23.0132913821 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.638555699994129 @@ 4 2 -459.439753996939089 @@ 4 3 -459.401406372031715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9953 % Double Excitation Contribution (+/-): 0.2915 % / 98.7132 % ||T1||/||T2|| : 0.1003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.051450 | | 2 3 | 2 1 | 7 | | -0.048071 | | 3 2 | 1 1 | 3 | | 0.051450 | | 3 2 | 2 1 | 4 | | 0.048071 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.944168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.019953 Printed all double excitations greater than 0.199002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2587 % Double Excitation Contribution (+/-): 0.1030 % / 0.6383 % ||T1||/||T2|| : 11.5716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703126 | | 3 2 | 1 1 | 3 | | 0.703126 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018701 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9555 % Double Excitation Contribution (+/-): 0.2048 % / 0.8397 % ||T1||/||T2|| : 9.7336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702903 | | 3 2 | 1 1 | 3 | | -0.702903 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.027247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020440 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= 0.845723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.608700 16.563562 2 0.807377 21.969847 3 0.845725 23.013346 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.401404350726921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9965 % Double Excitation Contribution (+/-): 0.2915 % / 98.7119 % ||T1||/||T2|| : 0.1003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.051502 | | 2 3 | 2 1 | 7 | | -0.048079 | | 3 2 | 1 1 | 3 | | 0.051502 | | 3 2 | 2 1 | 4 | | 0.048079 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.944135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.019965 Printed all double excitations greater than 0.199001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2587 % Double Excitation Contribution (+/-): 0.1030 % / 0.6383 % ||T1||/||T2|| : 11.5716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703126 | | 3 2 | 1 1 | 3 | | 0.703126 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018701 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9555 % Double Excitation Contribution (+/-): 0.2048 % / 0.8397 % ||T1||/||T2|| : 9.7335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702902 | | 3 2 | 1 1 | 3 | | -0.702902 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.027249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198953 Printed all double excitations greater than 0.020440 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= 0.807377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610534 16.613473 2 0.807403 21.970548 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.439726492974614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0168 % Double Excitation Contribution (+/-): 0.2935 % / 98.6897 % ||T1||/||T2|| : 0.1014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.052218 | | 2 3 | 2 1 | 7 | | -0.048357 | | 3 2 | 1 1 | 3 | | 0.052218 | | 3 2 | 2 1 | 4 | | 0.048357 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.943585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.020167 Printed all double excitations greater than 0.198981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2587 % Double Excitation Contribution (+/-): 0.1030 % / 0.6383 % ||T1||/||T2|| : 11.5716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703126 | | 3 2 | 1 1 | 3 | | 0.703126 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.018701 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.018701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017220 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618889 16.840820 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.618889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618567 16.832076 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.618567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618580 16.832410 Converged root to diff. -0.000012 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.628549584470932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1210 % Double Excitation Contribution (+/-): 0.3014 % / 98.5775 % ||T1||/||T2|| : 0.1065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.055962 | | 2 3 | 2 1 | 7 | | -0.049535 | | 3 2 | 1 1 | 3 | | 0.055962 | | 3 2 | 2 1 | 4 | | 0.049535 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.941201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.021176 Printed all double excitations greater than 0.198876 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0781594409 Total MP2 energy: -460.2274203339 Total CC2 energy: -460.2279454555 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4442591 | 12.08891 | 97503.605 | 97.67 | | ^1A1 | 2 | 0.7923369 | 21.56058 | 173897.847 | 91.38 | | ^1A1 | 3 | 0.8052737 | 21.91261 | 176737.143 | 97.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3045637 | 8.28760 | 66844.008 | 99.58 | | ^3A1 | 2 | 0.6964461 | 18.95126 | 152852.250 | 99.51 | | ^3A1 | 3 | 0.7170340 | 19.51149 | 157370.775 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2554106 | 6.95008 | 56056.143 | 96.96 | | ^1B1 | 2 | 0.6405008 | 17.42891 | 140573.683 | 96.34 | | ^1B1 | 3 | 0.8218744 | 22.36434 | 180380.580 | 97.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2307728 | 6.27965 | 50648.781 | 99.22 | | ^3B1 | 2 | 0.6194403 | 16.85583 | 135951.429 | 98.90 | | ^3B1 | 3 | 0.7900717 | 21.49895 | 173400.704 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2554106 | 6.95008 | 56056.143 | 96.96 | | ^1B2 | 2 | 0.6405008 | 17.42891 | 140573.683 | 96.34 | | ^1B2 | 3 | 0.8218744 | 22.36434 | 180380.580 | 97.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2307728 | 6.27965 | 50648.781 | 99.22 | | ^3B2 | 2 | 0.6194403 | 16.85583 | 135951.429 | 98.90 | | ^3B2 | 3 | 0.7900717 | 21.49895 | 173400.704 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8530954 | 23.21391 | 187232.790 | 98.52 | | ^1A2 | 2 | 0.8541914 | 23.24373 | 187473.334 | 98.48 | | ^1A2 | 3 | 0.9372204 | 25.50306 | 205696.094 | 98.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8146486 | 22.16772 | 178794.694 | 99.63 | | ^3A2 | 2 | 0.8561547 | 23.29715 | 187904.232 | 99.56 | | ^3A2 | 3 | 0.8991729 | 24.46774 | 197345.630 | 99.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7836863402 2 ^1A1 -459.4356085593 3 ^1A1 -459.4226717718 1 ^3A1 -459.9233817419 2 ^3A1 -459.5314993528 3 ^3A1 -459.5109114409 1 ^1B1 -459.9725348735 2 ^1B1 -459.5874446240 3 ^1B1 -459.4060710515 1 ^3B1 -459.9971726251 2 ^3B1 -459.6085051601 3 ^3B1 -459.4378737064 1 ^1B2 -459.9725348735 2 ^1B2 -459.5874446240 3 ^1B2 -459.4060710515 1 ^3B2 -459.9971726251 2 ^3B2 -459.6085051601 3 ^3B2 -459.4378737064 1 ^1A2 -459.3748500873 2 ^1A2 -459.3737540848 3 ^1A2 -459.2907250845 1 ^3A2 -459.4132968820 2 ^3A2 -459.3717907692 3 ^3A2 -459.3287725976 Total SCF energy: -460.0781594409 Total RSTAR energy: -460.2279454555 Total CCSD energy: -460.2444876553 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4412659 | 12.00746 | 96846.669 | 96.03 | | ^1A1 | 2 | 0.7020241 | 19.10305 | 154076.490 | 65.43 | | ^1A1 | 3 | 0.7968305 | 21.68286 | 174884.077 | 94.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3043806 | 8.28262 | 66803.819 | 99.40 | | ^3A1 | 2 | 0.6857148 | 18.65925 | 150496.993 | 97.70 | | ^3A1 | 3 | 0.6995422 | 19.03551 | 153531.759 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2490741 | 6.77765 | 54665.449 | 94.18 | | ^1B1 | 2 | 0.6327842 | 17.21894 | 138880.087 | 93.82 | | ^1B1 | 3 | 0.7783248 | 21.17930 | 170822.553 | 15.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2274633 | 6.18959 | 49922.430 | 98.72 | | ^3B1 | 2 | 0.6141207 | 16.71108 | 134783.921 | 98.40 | | ^3B1 | 3 | 0.7267491 | 19.77585 | 159502.983 | 26.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2490741 | 6.77765 | 54665.449 | 94.18 | | ^1B2 | 2 | 0.6327842 | 17.21894 | 138880.087 | 93.82 | | ^1B2 | 3 | 0.7783248 | 21.17930 | 170822.553 | 15.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2274633 | 6.18959 | 49922.430 | 98.72 | | ^3B2 | 2 | 0.6141207 | 16.71108 | 134783.921 | 98.40 | | ^3B2 | 3 | 0.7267491 | 19.77585 | 159502.983 | 26.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7591059 | 20.65632 | 166604.482 | 1.97 | | ^1A2 | 2 | 0.8453030 | 23.00186 | 185522.555 | 96.89 | | ^1A2 | 3 | 0.8494508 | 23.11473 | 186432.893 | 96.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7042931 | 19.16479 | 154574.458 | 3.50 | | ^3A2 | 2 | 0.8098386 | 22.03683 | 177739.033 | 99.32 | | ^3A2 | 3 | 0.8483046 | 23.08354 | 186181.343 | 99.02 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8032217611 2 ^1A1 -459.5424635064 3 ^1A1 -459.4476571642 1 ^3A1 -459.9401070586 2 ^3A1 -459.5587728961 3 ^3A1 -459.5449454821 1 ^1B1 -459.9954135402 2 ^1B1 -459.6117034135 3 ^1B1 -459.4661628265 1 ^3B1 -460.0170243263 2 ^3B1 -459.6303669177 3 ^3B1 -459.5177385857 1 ^1B2 -459.9954135402 2 ^1B2 -459.6117034135 3 ^1B2 -459.4661628265 1 ^3B2 -460.0170243263 2 ^3B2 -459.6303669177 3 ^3B2 -459.5177385857 1 ^1A2 -459.4853817726 2 ^1A2 -459.3991846907 3 ^1A2 -459.3950368861 1 ^3A2 -459.5401945977 2 ^3A2 -459.4346490281 3 ^3A2 -459.3961830288 Total SCF energy: -460.0781594409 Total RSTAR energy: -460.2444876553 Total CC3 energy: -460.2471292946 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4386766 | 11.93700 | 96278.390 | 95.55 | | ^1A1 | 2 | 0.6666801 | 18.14129 | 146319.362 | 43.93 | | ^1A1 | 3 | 0.6724392 | 18.29800 | 147583.342 | 0.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3042451 | 8.27893 | 66774.078 | 99.35 | | ^3A1 | 2 | 0.6823985 | 18.56901 | 149769.155 | 97.13 | | ^3A1 | 3 | 0.6981151 | 18.99668 | 153218.543 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2459903 | 6.69374 | 53988.625 | 93.25 | | ^1B1 | 2 | 0.6297897 | 17.13745 | 138222.861 | 92.69 | | ^1B1 | 3 | 0.7230426 | 19.67499 | 158689.504 | 7.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2252931 | 6.13054 | 49446.121 | 98.54 | | ^3B1 | 2 | 0.6117690 | 16.64708 | 134267.769 | 98.03 | | ^3B1 | 3 | 0.6710858 | 18.26117 | 147286.311 | 18.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2459903 | 6.69374 | 53988.625 | 93.25 | | ^1B2 | 2 | 0.6297897 | 17.13745 | 138222.861 | 92.69 | | ^1B2 | 3 | 0.7230426 | 19.67499 | 158689.504 | 7.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2252931 | 6.13054 | 49446.121 | 98.54 | | ^3B2 | 2 | 0.6117690 | 16.64708 | 134267.769 | 98.03 | | ^3B2 | 3 | 0.6710858 | 18.26117 | 147286.311 | 18.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6724375 | 18.29795 | 147582.961 | 0.49 | | ^1A2 | 2 | 0.8429647 | 22.93824 | 185009.363 | 96.68 | | ^1A2 | 3 | 0.8464804 | 23.03390 | 185780.970 | 96.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6185797 | 16.83241 | 135762.553 | 1.12 | | ^3A2 | 2 | 0.8074028 | 21.97055 | 177204.431 | 99.26 | | ^3A2 | 3 | 0.8457249 | 23.01335 | 185615.169 | 98.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8084526697 2 ^1A1 -459.5804492231 3 ^1A1 -459.5746901064 1 ^3A1 -459.9428842064 2 ^3A1 -459.5647308057 3 ^3A1 -459.5490142412 1 ^1B1 -460.0011390165 2 ^1B1 -459.6173395949 3 ^1B1 -459.5240867079 1 ^3B1 -460.0218361863 2 ^3B1 -459.6353603218 3 ^3B1 -459.5760434795 1 ^1B2 -460.0011390165 2 ^1B2 -459.6173395949 3 ^1B2 -459.5240867079 1 ^3B2 -460.0218361863 2 ^3B2 -459.6353603218 3 ^3B2 -459.5760434795 1 ^1A2 -459.5746918423 2 ^1A2 -459.4041646031 3 ^1A2 -459.4006489025 1 ^3A2 -459.6285495845 2 ^3A2 -459.4397264930 3 ^3A2 -459.4014043507 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 176.825 75.282 Date and time (Linux) : Thu Jan 16 08:11:11 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 minutes 57 seconds Total wall time used in DALTON: 1 minute 15 seconds Date and time (Linux) : Thu Jan 16 08:11:11 2020 Host name : nazare094.cluster