************************************************************************ *************** 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 08:17:57 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 2.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.07003322 Isotope 1 1 : 0.00000000 0.00000000 -2.42996678 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 -2.4299667829 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0700332171 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 : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.714462 0.000000 1.000000 0.000000 IC 1.714462 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 294774.19 MHz ( 9.832609 cm-1) @ Nuclear repulsion energy : 6.800000000000 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 -1.23940209 -3.15024569 -10.50808854 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: 0.06 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 -104.884328 -10.687194 -8.072778 -2.478820 -0.693510 -0.286609 -0.222224 -0.131292 -0.019393 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 08:17:57 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 -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 -460.011711589 1.09D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003504 @ MULPOP H 0.08; Cl -0.08; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.082888432 2.26D-01 -7.12D-02 5 2 2 0 Virial theorem: -V/T = 1.999796 @ MULPOP H 0.12; Cl -0.12; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.087948368 6.29D-02 -5.06D-03 5 2 2 0 Virial theorem: -V/T = 2.000470 @ MULPOP H 0.15; Cl -0.15; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.088448680 1.55D-02 -5.00D-04 5 2 2 0 Virial theorem: -V/T = 2.000277 @ MULPOP H 0.17; Cl -0.17; ----------------------------------------------------------------------------- @ 5 -460.088493057 2.61D-03 -4.44D-05 5 2 2 0 Virial theorem: -V/T = 2.000299 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 6 -460.088494076 6.61D-04 -1.02D-06 5 2 2 0 Virial theorem: -V/T = 2.000300 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 7 -460.088494122 9.06D-05 -4.59D-08 5 2 2 0 Virial theorem: -V/T = 2.000302 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 8 -460.088494123 1.16D-05 -1.18D-09 5 2 2 0 Virial theorem: -V/T = 2.000302 @ MULPOP H 0.18; Cl -0.18; ----------------------------------------------------------------------------- @ 9 -460.088494123 9.96D-07 -1.64D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.088494122944 9.96D-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 -104.84933828 -10.57059276 -8.03929943 -1.10500543 -0.61087398 0.13569384 0.49794112 0.72166240 0.88149496 0.98193209 1.30193140 2.35024233 3.22119729 2 B1 -8.03573610 -0.47049349 0.75146910 0.88373231 1.68037194 3 B2 -8.03573610 -0.47049349 0.75146910 0.88373231 1.68037194 4 A2 0.98193209 E(LUMO) : 0.13569384 au (symmetry 1) - E(HOMO) : -0.47049349 au (symmetry 2) ------------------------------------------ gap : 0.60618734 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -460.088494122944 @ Nuclear repulsion: 6.800000000000 @ Electronic energy: -466.888494122944 @ Final gradient norm: 0.000000995794 Date and time (Linux) : Thu Jan 16 08:17:57 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 0.0002 -0.0011 0.2869 0.6302 -0.3645 1.7651 2 H :s -0.0001 -0.0010 0.0010 -0.1251 -0.1968 -1.2742 -1.8327 3 H :pz 0.0000 0.0004 -0.0004 0.0275 0.0329 -0.0002 -0.0329 4 Cl :s 1.0000 0.0000 0.0000 -0.0002 0.0025 -0.0163 0.0111 5 Cl :s 0.0001 -1.0014 0.0048 -0.0050 0.0091 -0.0937 0.0640 6 Cl :s 0.0008 -0.0091 -0.0028 0.9267 -0.2660 0.1236 0.0716 7 Cl :s 0.0002 -0.0009 0.0007 -0.0225 -0.1355 0.8715 -0.0343 8 Cl :pz -0.0000 0.0054 1.0000 0.0058 0.0093 0.0076 -0.0241 9 Cl :pz 0.0001 0.0015 -0.0000 -0.0836 -0.7583 -0.4473 0.0306 10 Cl :pz -0.0001 -0.0013 -0.0010 0.0297 0.0847 -0.6126 0.3225 11 Cl :dxx -0.0003 0.0028 0.0005 -0.0023 -0.0112 -0.0049 -0.0832 12 Cl :dyy -0.0003 0.0028 0.0005 -0.0023 -0.0112 -0.0049 -0.0832 13 Cl :dzz -0.0003 0.0025 0.0003 0.0092 0.0373 -0.0445 0.2388 Orbital 8 9 10 11 12 13 1 H :s 0.0801 0.4441 -0.0000 1.4743 1.3373 -0.4013 2 H :s -0.1783 -1.6542 0.0000 -0.7401 -0.0457 0.5941 3 H :pz -0.1333 -0.2070 0.0000 -0.2436 1.4550 -0.2534 4 Cl :s 0.1044 -0.1729 0.0000 0.0644 0.0346 0.0023 5 Cl :s 0.6669 -1.1278 0.0000 0.4139 0.1933 -0.6157 6 Cl :s 1.6127 -2.6042 0.0000 0.8751 0.0951 -3.6608 7 Cl :s -2.2963 4.3586 0.0000 -1.5012 -1.2450 -0.4029 8 Cl :pz 0.1378 0.1211 -0.0000 -0.0767 0.1382 -0.0469 9 Cl :pz 1.3591 1.0962 -0.0000 -0.5158 1.1299 -0.3446 10 Cl :pz -1.6082 -1.8064 -0.0000 0.9705 -0.0158 0.3656 11 Cl :dxx 0.1317 -0.1530 -0.5000 0.3354 0.2816 1.0414 12 Cl :dyy 0.1317 -0.1530 0.5000 0.3354 0.2816 1.0414 13 Cl :dzz 0.1945 -0.2339 -0.0000 -0.4279 -0.5038 1.1455 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0000 -0.0223 -0.0047 -0.3225 1.0189 2 Cl :px -0.9999 0.0011 -0.1919 -0.0022 0.0120 3 Cl :px 0.0026 -0.9692 -1.8157 0.0327 0.0065 4 Cl :px -0.0007 -0.0298 2.0680 0.0651 -0.2508 5 Cl :dxz 0.0002 0.0151 0.0057 0.8663 0.5760 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0000 -0.0223 -0.0047 -0.3225 1.0189 2 Cl :py -0.9999 0.0011 -0.1919 -0.0022 0.0120 3 Cl :py 0.0026 -0.9692 -1.8157 0.0327 0.0065 4 Cl :py -0.0007 -0.0298 2.0680 0.0651 -0.2508 5 Cl :dyz 0.0002 0.0151 0.0057 0.8663 0.5760 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:17:57 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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -460.2453101244760205 Iter. 1: Coupled cluster CC2 energy : -460.2453071892420553 Iter. 2: Coupled cluster CC2 energy : -460.2457712203330402 Iter. 3: Coupled cluster CC2 energy : -460.2457963126802269 Iter. 4: Coupled cluster CC2 energy : -460.2457934128075294 Iter. 5: Coupled cluster CC2 energy : -460.2457933458669004 Iter. 6: Coupled cluster CC2 energy : -460.2457935355379846 Iter. 7: Coupled cluster CC2 energy : -460.2457935269498535 CC2 energy converged to within 0.10D-07 is -460.245793526950 Final 2-norm of the CC vector function: 1.63143443D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0884941229 Total MP2 energy: -460.2453101245 Total CC2 energy: -460.2457935269 +--------------------------------------------+ ! 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: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4778932707 13.0041373993 2 0.8047125428 21.8973421797 3 0.8373285844 22.7848698194 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.767900256291057 @@ 1 2 -459.441080984187352 @@ 1 3 -459.408464942573630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6234 % Double Excitation Contribution : 2.3766 % ||T1||/||T2|| : 6.4091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.977364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.043293 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.054954 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.046181 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.038803 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.038804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4681 % Double Excitation Contribution : 2.5319 % ||T1||/||T2|| : 6.2045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.929735 | | 2 2 | 2 2 | 45 | | -0.221863 | | 3 3 | 2 2 | 51 | | -0.221863 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.043721 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.057077 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.037370 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.038865 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.038865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197452 Printed all double excitations greater than 0.031824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0842 % Double Excitation Contribution : 7.9158 % ||T1||/||T2|| : 3.4107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.903425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.076503 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.072864 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.077786 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.061130 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.061130 | | 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | 0.066578 | | 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.066578 | | 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | -0.066578 | | 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | -0.066578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9266 Printed all single excitations greater than 0.191921 Printed all double excitations greater than 0.056270 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3613311781 9.8323215144 2 0.6959594844 18.9380209253 3 0.7406724854 20.1547235728 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.884462348846341 @@ 1 2 -459.549834042522377 @@ 1 3 -459.505121041593043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5325 % Double Excitation Contribution (+/-): 0.1252 % / 0.3423 % ||T1||/||T2|| : 14.5918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.961233 | | 1 1 | 2 5 | 34 | | -0.213968 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.017155 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020322 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.017341 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.017341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5047 % Double Excitation Contribution (+/-): 0.1241 % / 0.3711 % ||T1||/||T2|| : 14.1741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.204032 | | 1 1 | 2 5 | 34 | | 0.952493 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | 0.014704 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.019120 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.016697 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.014210 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017270 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4853 % Double Excitation Contribution (+/-): 0.0816 % / 0.4331 % ||T1||/||T2|| : 13.9029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.576592 | | 2 2 | 1 2 | 44 | | -0.520289 | | 3 3 | 1 2 | 50 | | -0.520291 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.014756 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.020494 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.016941 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.016941 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.015761 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.015761 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.015761 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.015761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014348 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2914762678 7.9314727101 2 0.6282020308 17.0942468218 3 0.8236036771 22.4113960940 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.954317259191612 @@ 2 2 -459.617591496143007 @@ 2 3 -459.422189849860956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2916 % Double Excitation Contribution : 2.7084 % ||T1||/||T2|| : 5.9935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.975024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.077294 | | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.033719 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.039781 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.035345 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.042876 | | 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.033735 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.033735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197273 Printed all double excitations greater than 0.032914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0140 % Double Excitation Contribution : 2.9860 % ||T1||/||T2|| : 5.7000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.972453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.038433 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.048016 | | 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.035669 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.043832 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.069498 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.044349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196991 Printed all double excitations greater than 0.034560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8623 % Double Excitation Contribution : 2.1377 % ||T1||/||T2|| : 6.7661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.984659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.030919 | | 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.030696 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.029642 | | 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.033017 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.032403 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.035675 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030680 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.033017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029242 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2664234770 7.2497515955 2 0.6020999582 16.3839732967 3 0.7934524011 21.5909381397 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.979370049940087 @@ 2 2 -459.643693568702872 @@ 2 3 -459.452341125812325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2766 % Double Excitation Contribution (+/-): 0.1710 % / 0.5525 % ||T1||/||T2|| : 11.7144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.977171 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.033572 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.023313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.2439 % / 0.6349 % ||T1||/||T2|| : 10.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.975354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.020878 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.019446 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.031524 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.032396 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.023084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4343 % Double Excitation Contribution (+/-): 0.1367 % / 0.4290 % ||T1||/||T2|| : 13.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.979075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.017640 | | 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.015765 | | 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.015765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015043 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2914762678 7.9314727101 2 0.6282020308 17.0942468218 3 0.8236036771 22.4113960940 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.954317259191612 @@ 3 2 -459.617591496143007 @@ 3 3 -459.422189849860956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2916 % Double Excitation Contribution : 2.7084 % ||T1||/||T2|| : 5.9935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.975024 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.033735 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.042876 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.077294 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.033719 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.035345 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.039781 | | 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.033735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197273 Printed all double excitations greater than 0.032914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0140 % Double Excitation Contribution : 2.9860 % ||T1||/||T2|| : 5.7000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.972453 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.038433 | | 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.035669 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.048016 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.043832 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.069498 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.044349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196991 Printed all double excitations greater than 0.034560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8623 % Double Excitation Contribution : 2.1377 % ||T1||/||T2|| : 6.7661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.984659 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.033017 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.030919 | | 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.030696 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.032403 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.035675 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.029642 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030680 | | 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.033017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029242 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2664234770 7.2497515955 2 0.6020999582 16.3839732967 3 0.7934524011 21.5909381397 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.979370049940087 @@ 3 2 -459.643693568702872 @@ 3 3 -459.452341125812325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2766 % Double Excitation Contribution (+/-): 0.1710 % / 0.5525 % ||T1||/||T2|| : 11.7144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.977171 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.033572 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.023313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.2439 % / 0.6349 % ||T1||/||T2|| : 10.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.975354 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.020878 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.019446 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.031524 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.032396 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.023084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4343 % Double Excitation Contribution (+/-): 0.1367 % / 0.4290 % ||T1||/||T2|| : 13.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.979075 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.015765 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.017640 | | 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.015765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015043 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.866 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8555232478 23.2799717952 2 0.8564767114 23.3059168613 3 0.9265356896 25.2123186343 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.390270279196216 @@ 4 2 -459.389316815531060 @@ 4 3 -459.319257837336409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5233 % Double Excitation Contribution : 1.4767 % ||T1||/||T2|| : 8.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.701376 | | 3 2 | 1 2 | 9 | | 0.701376 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.029779 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.029779 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.029779 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.029779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5001 % Double Excitation Contribution : 1.4999 % ||T1||/||T2|| : 8.1037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701344 | | 3 2 | 1 2 | 9 | | 0.701344 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.029780 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.029780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4429 % Double Excitation Contribution : 1.5571 % ||T1||/||T2|| : 7.9513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | -0.700743 | | 3 2 | 2 2 | 10 | | 0.700743 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.031394 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.031394 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.031394 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.031394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024956 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8170791215 22.2338539044 2 0.8584955007 23.3608509115 3 0.8890274114 24.1916664644 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.428714405474011 @@ 4 2 -459.387298026270116 @@ 4 3 -459.356766115565335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6252 % Double Excitation Contribution (+/-): 0.0911 % / 0.2838 % ||T1||/||T2|| : 16.3026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703948 | | 3 2 | 1 2 | 9 | | 0.703948 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.013874 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.013874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199625 Printed all double excitations greater than 0.012245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5605 % Double Excitation Contribution (+/-): 0.0860 % / 0.3535 % ||T1||/||T2|| : 15.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.705036 | | 3 2 | 1 2 | 9 | | -0.705036 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010132 | | 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | -0.003743 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.010146 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004632 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | -0.003743 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005534 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004632 | | 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | 0.003038 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.003177 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005534 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010146 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.003177 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.006568 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.007529 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.008829 | | 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.005725 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.006062 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.008829 | | 1 2 3 1 | 3 1 2 5 | 28 13 | (-) 424 | 0.002973 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003061 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.002973 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.004915 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.006291 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.005574 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.002957 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.002957 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.006062 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.008829 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.002973 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.002957 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.006568 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.004915 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007529 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.006291 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.005574 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.008829 | | 3 1 1 2 | 1 7 5 2 | 13 30 | (-) 970 | -0.002973 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.002957 | | 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.005725 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.003061 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.003111 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.005539 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005607 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.006243 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.011422 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.010618 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.005791 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.003460 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.003111 | | 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.003776 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.003111 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.007549 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.005791 | | 1 1 3 2 | 8 4 1 2 | 25 27 | (-) 883 | -0.003078 | | 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | -0.004114 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.007263 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | -0.004516 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.003068 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.004402 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | -0.004114 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.003625 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.005539 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.005539 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.007288 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.003460 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.005669 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.007263 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003625 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.003086 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005607 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005607 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.003111 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.005539 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005607 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.011422 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.006243 | | 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.003776 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | 0.004009 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | -0.004516 | | 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | 0.004198 | | 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.004255 | | 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | 0.003658 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.008924 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.003662 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003088 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004745 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.006062 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | -0.008924 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010707 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.004080 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.004214 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004114 | | 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | 0.003662 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.002739 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004363 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | -0.004136 | | 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | 0.004034 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.005058 | | 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.002867 | | 3 1 2 1 | 2 1 2 5 | 10 33 | (+) 1643 | 0.003731 | | 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | -0.003282 | | 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.003974 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.008924 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.003662 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.003498 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.004315 | | 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.002740 | | 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | -0.004380 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003498 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004315 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003088 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004745 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.006062 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | -0.008924 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.002739 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.004080 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.004214 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004114 | | 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | 0.003662 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010707 | | 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | 0.004380 | | 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.002740 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.005058 | | 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.003974 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.004363 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | 0.004136 | | 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | -0.004034 | | 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.002867 | | 2 3 3 3 | 2 2 2 2 | 16 51 | (+) 1955 | -0.003731 | | 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | 0.003282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.199560 Printed all double excitations greater than 0.002652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6317 % Double Excitation Contribution (+/-): 0.0853 % / 0.2830 % ||T1||/||T2|| : 16.4481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.701425 | | 3 2 | 2 2 | 10 | | 0.701425 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.014934 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.014934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199631 Printed all double excitations greater than 0.012137 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.2457935269498535 Iter. 1: Coupled cluster CCSD energy : -460.2577409961733110 Iter. 2: Coupled cluster CCSD energy : -460.2607554120614282 Iter. 3: Coupled cluster CCSD energy : -460.2609035731646827 Iter. 4: Coupled cluster CCSD energy : -460.2609136263054097 Iter. 5: Coupled cluster CCSD energy : -460.2609072306746043 Iter. 6: Coupled cluster CCSD energy : -460.2609076388629319 Iter. 7: Coupled cluster CCSD energy : -460.2609076857614241 Iter. 8: Coupled cluster CCSD energy : -460.2609076541738773 Iter. 9: Coupled cluster CCSD energy : -460.2609076578599456 CCSD energy converged to within 0.10D-07 is -460.260907657860 Final 2-norm of the CC vector function: 2.17648911D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0884941229 Total RSTAR energy: -460.2457935269 Total CCSD energy: -460.2609076579 +--------------------------------------------+ ! 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: 2705 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 0.4742872100 12.9060114961 2 0.7532983229 20.4982900894 3 0.7987696225 21.7356270943 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.786620447898315 @@ 1 2 -459.507609334950530 @@ 1 3 -459.462138035315490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1789 % Double Excitation Contribution : 3.8211 % ||T1||/||T2|| : 5.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.968866 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.051742 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.081472 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.061027 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.043375 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.043375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9750 % Double Excitation Contribution : 31.0250 % ||T1||/||T2|| : 1.4910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.774126 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.146685 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.175471 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.226130 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.151914 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.226131 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.151915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8944 Printed all single excitations greater than 0.166102 Printed all double excitations greater than 0.111400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2467 % Double Excitation Contribution : 4.7533 % ||T1||/||T2|| : 4.4764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.919556 | | 2 2 | 2 2 | 45 | | -0.201016 | | 3 3 | 2 2 | 51 | | -0.201016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.051532 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.045685 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.057450 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.059653 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.046082 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.046082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043604 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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 0.3600509231 9.7974840049 2 0.6928824318 18.8542900647 3 0.7255419971 19.7430020426 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.900856734714750 @@ 1 2 -459.568025226034081 @@ 1 3 -459.535365660794241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3303 % Double Excitation Contribution (+/-): 0.1281 % / 0.5416 % ||T1||/||T2|| : 12.1788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.960237 | | 1 1 | 2 5 | 34 | | -0.215716 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.020681 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.026165 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020579 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2077 % Double Excitation Contribution (+/-): 0.1259 % / 0.6665 % ||T1||/||T2|| : 11.1896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.204884 | | 1 1 | 2 5 | 34 | | 0.942254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.027474 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.021357 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.020902 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.020902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0053 % Double Excitation Contribution (+/-): 0.1163 % / 1.8784 % ||T1||/||T2|| : 7.0095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.731262 | | 2 2 | 1 2 | 44 | | -0.386800 | | 3 3 | 1 2 | 50 | | -0.386803 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.031240 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.044608 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035501 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035501 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.030148 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.039050 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.039050 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.030148 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.039050 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.039050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9205 Printed all single excitations greater than 0.197995 Printed all double excitations greater than 0.028247 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.2865259206 7.7967669109 2 0.6215200462 16.9124207706 3 0.8112592899 22.0754882316 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.974381737285967 @@ 2 2 -459.639387611687880 @@ 2 3 -459.449648367951966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3362 % Double Excitation Contribution : 4.6638 % ||T1||/||T2|| : 4.5212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.964159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.117544 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.044233 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.066461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2058 % Double Excitation Contribution : 4.7942 % ||T1||/||T2|| : 4.4563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.962139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.055283 | | 1 1 2 1 | 4 7 1 5 | 19 39 | 1273 | 0.044098 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.059656 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.095300 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.064314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195147 Printed all double excitations greater than 0.043791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8687 % Double Excitation Contribution : 10.1313 % ||T1||/||T2|| : 2.9783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.939710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.229896 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.075384 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.066868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.189598 Printed all double excitations greater than 0.063659 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.2636497766 7.1742753673 2 0.5975108123 16.2590962837 3 0.7801972669 21.2302475886 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.997257881281882 @@ 2 2 -459.663396845538898 @@ 2 3 -459.480710390980278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9234 % Double Excitation Contribution (+/-): 0.1511 % / 0.9254 % ||T1||/||T2|| : 9.5859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.974728 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.050053 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7842 % Double Excitation Contribution (+/-): 0.2134 % / 1.0024 % ||T1||/||T2|| : 9.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973211 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.025362 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.028883 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.046578 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.031009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1616 % Double Excitation Contribution (+/-): 0.1794 % / 5.6590 % ||T1||/||T2|| : 4.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.948268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.200429 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.058689 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.054583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194074 Printed all double excitations greater than 0.048326 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.2865259206 7.7967669109 2 0.6215200462 16.9124207706 3 0.8112592899 22.0754882316 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.974381737285967 @@ 3 2 -459.639387611687880 @@ 3 3 -459.449648367951966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3362 % Double Excitation Contribution : 4.6638 % ||T1||/||T2|| : 4.5212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.964159 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.066461 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.117544 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.044233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2058 % Double Excitation Contribution : 4.7942 % ||T1||/||T2|| : 4.4563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.962139 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.055283 | | 1 2 3 2 | 7 2 1 1 | 24 42 | 1377 | 0.044098 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.059656 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.095300 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.064314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195147 Printed all double excitations greater than 0.043791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8687 % Double Excitation Contribution : 10.1313 % ||T1||/||T2|| : 2.9783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.939710 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.229896 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.075384 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.066868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.189598 Printed all double excitations greater than 0.063659 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.2636497766 7.1742753673 2 0.5975108123 16.2590962837 3 0.7801972669 21.2302475886 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.997257881281882 @@ 3 2 -459.663396845538898 @@ 3 3 -459.480710390980278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9234 % Double Excitation Contribution (+/-): 0.1511 % / 0.9254 % ||T1||/||T2|| : 9.5859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.974728 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.050053 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7842 % Double Excitation Contribution (+/-): 0.2134 % / 1.0024 % ||T1||/||T2|| : 9.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973211 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.025362 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.028883 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.046578 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.031009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1616 % Double Excitation Contribution (+/-): 0.1794 % / 5.6590 % ||T1||/||T2|| : 4.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.948268 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.200429 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.058689 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.054583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194074 Printed all double excitations greater than 0.048326 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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 0.8187120189 22.2782873041 2 0.8477312902 23.0679418432 3 0.8540651531 23.2402950224 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.442195638943019 @@ 4 2 -459.413176367707138 @@ 4 3 -459.406842504719521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5317 % Double Excitation Contribution : 87.4683 % ||T1||/||T2|| : 0.3785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.243234 | | 3 2 | 1 2 | 9 | | -0.243234 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.846241 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.219579 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.219579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.070800 Printed all double excitations greater than 0.187049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9324 % Double Excitation Contribution : 3.0676 % ||T1||/||T2|| : 5.6212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.695947 | | 3 2 | 1 2 | 9 | | 0.695947 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037470 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.037470 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.037470 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2772 % Double Excitation Contribution : 9.7228 % ||T1||/||T2|| : 3.0471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.669611 | | 3 2 | 1 2 | 9 | | 0.669611 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.251967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.190029 Printed all double excitations greater than 0.062363 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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 0.7659720248 20.8431590600 2 0.8122647703 22.1028487455 3 0.8511937818 23.1621610349 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.494935633094201 @@ 4 2 -459.448642887537687 @@ 4 3 -459.409713876014052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8797 % Double Excitation Contribution (+/-): 0.4875 % / 90.6328 % ||T1||/||T2|| : 0.3122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.193080 | | 2 3 | 2 2 | 16 | | -0.083908 | | 3 2 | 1 2 | 9 | | 0.193080 | | 3 2 | 2 2 | 10 | | 0.083908 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.865136 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.220251 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.220251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.059598 Printed all double excitations greater than 0.190914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3294 % Double Excitation Contribution (+/-): 0.0997 % / 0.5709 % ||T1||/||T2|| : 12.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703304 | | 3 2 | 1 2 | 9 | | 0.703304 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.017932 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.017932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199328 Printed all double excitations greater than 0.016378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8554 % Double Excitation Contribution (+/-): 0.1545 % / 0.9901 % ||T1||/||T2|| : 9.2933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702108 | | 3 2 | 1 2 | 9 | | -0.702108 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.050362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021397 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.2609076578599456 Iter. 1: Coupled cluster CC3 energy : -460.2633576191688007 Iter. 2: Coupled cluster CC3 energy : -460.2635320599439979 Iter. 3: Coupled cluster CC3 energy : -460.2635901412774047 Iter. 4: Coupled cluster CC3 energy : -460.2635907949525063 Iter. 5: Coupled cluster CC3 energy : -460.2635891014070353 Iter. 6: Coupled cluster CC3 energy : -460.2635887862517734 Iter. 7: Coupled cluster CC3 energy : -460.2635886889749486 Iter. 8: Coupled cluster CC3 energy : -460.2635886961571146 CC3 energy converged to within 0.10D-07 is -460.263588696157 Final 2-norm of the CC vector function: 3.58633087D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0884941229 Total RSTAR energy: -460.2609076579 Total CC3 energy: -460.2635886962 +--------------------------------------------+ ! 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: 2705 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= 0.798770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4718075029 12.8385352352 2 0.7200417153 19.5933317610 3 0.7954548177 21.6454266656 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.791781193234328 @@ 1 2 -459.543546980902647 @@ 1 3 -459.468133878475271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6469 % Double Excitation Contribution : 4.3531 % ||T1||/||T2|| : 4.6874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.966109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054693 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.093251 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.064264 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.045592 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.045592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195598 Printed all double excitations greater than 0.041728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.5378 % Double Excitation Contribution : 52.4622 % ||T1||/||T2|| : 0.9519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.643888 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.187475 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.175939 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.366802 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.200834 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.366803 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.200835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9113 Printed all single excitations greater than 0.137895 Printed all double excitations greater than 0.144862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4391 % Double Excitation Contribution : 5.5609 % ||T1||/||T2|| : 4.1210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.922387 | | 2 2 | 2 2 | 45 | | -0.207873 | | 3 3 | 2 2 | 51 | | -0.207873 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.056009 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.088142 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.054751 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.047833 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.047833 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.048908 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.048909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194360 Printed all double excitations greater than 0.047163 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= 0.795455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471810 12.838616 2 0.720084 19.594470 3 0.795459 21.645538 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.468129775138209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6470 % Double Excitation Contribution : 4.3530 % ||T1||/||T2|| : 4.6875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.966110 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054693 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.093249 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.064264 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.045593 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.045593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.5384 % Double Excitation Contribution : 52.4616 % ||T1||/||T2|| : 0.9519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.643885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.187472 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.175943 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.366798 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.200833 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.366799 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.200833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9113 Printed all single excitations greater than 0.137896 Printed all double excitations greater than 0.144861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4387 % Double Excitation Contribution : 5.5613 % ||T1||/||T2|| : 4.1208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.922386 | | 2 2 | 2 2 | 45 | | -0.207870 | | 3 3 | 2 2 | 51 | | -0.207869 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.056008 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.088132 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.054753 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.047833 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.047833 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.048929 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.048931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194359 Printed all double excitations greater than 0.047165 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= 0.720084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471909 12.841289 2 0.721499 19.632996 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= 0.721499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471908 12.841256 2 0.721483 19.632554 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.542105595371140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6640 % Double Excitation Contribution : 4.3360 % ||T1||/||T2|| : 4.6971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.966202 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054600 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.092894 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.064194 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.045531 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.045531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195616 Printed all double excitations greater than 0.041646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.3808 % Double Excitation Contribution : 51.6192 % ||T1||/||T2|| : 0.9681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.649557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.186364 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.176564 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.361502 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.199793 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.361502 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.199793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9105 Printed all single excitations greater than 0.139113 Printed all double excitations greater than 0.143693 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472202 12.849276 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472202 12.849270 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 -459.791386696525592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7123 % Double Excitation Contribution : 4.2877 % ||T1||/||T2|| : 4.7247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.966460 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054365 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.091753 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.063979 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.045363 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.045363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041414 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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= 0.725542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3595493433 9.7838353240 2 0.6914248359 18.8146268607 3 0.7231675629 19.6783904031 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.904039352818529 @@ 1 2 -459.572163860303249 @@ 1 3 -459.540421133225266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2716 % Double Excitation Contribution (+/-): 0.1360 % / 0.5923 % ||T1||/||T2|| : 11.6745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.960204 | | 1 1 | 2 5 | 34 | | -0.214851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.022762 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027755 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021391 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1144 % Double Excitation Contribution (+/-): 0.1376 % / 0.7480 % ||T1||/||T2|| : 10.5791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.202424 | | 1 1 | 2 5 | 34 | | 0.937640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.030044 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022409 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021490 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5436 % Double Excitation Contribution (+/-): 0.1368 % / 2.3196 % ||T1||/||T2|| : 6.3016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.732195 | | 1 1 | 2 5 | 34 | | 0.201412 | | 2 2 | 1 2 | 44 | | -0.379392 | | 3 3 | 1 2 | 50 | | -0.379393 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.036753 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.051765 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.038913 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.038913 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.032190 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.042944 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.042944 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.032190 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.042944 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.042944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.197528 Printed all double excitations greater than 0.031346 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= 0.723168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359550 9.783842 2 0.691426 18.814651 3 0.723166 19.678352 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.540422530680701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2716 % Double Excitation Contribution (+/-): 0.1360 % / 0.5923 % ||T1||/||T2|| : 11.6745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.960204 | | 1 1 | 2 5 | 34 | | -0.214851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.022762 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027755 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021391 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1144 % Double Excitation Contribution (+/-): 0.1376 % / 0.7480 % ||T1||/||T2|| : 10.5792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.202426 | | 1 1 | 2 5 | 34 | | 0.937643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.030044 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022409 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021490 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5436 % Double Excitation Contribution (+/-): 0.1368 % / 2.3196 % ||T1||/||T2|| : 6.3016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.732200 | | 1 1 | 2 5 | 34 | | 0.201389 | | 2 2 | 1 2 | 44 | | -0.379394 | | 3 3 | 1 2 | 50 | | -0.379394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.036753 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.051764 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.038913 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.038913 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.032190 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.042944 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.042944 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.032190 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.042944 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.042944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.197528 Printed all double excitations greater than 0.031346 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= 0.691426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359554 9.783951 2 0.691453 18.815398 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.572135523506859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2717 % Double Excitation Contribution (+/-): 0.1360 % / 0.5923 % ||T1||/||T2|| : 11.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.960202 | | 1 1 | 2 5 | 34 | | -0.214861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.022762 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027754 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021390 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1152 % Double Excitation Contribution (+/-): 0.1375 % / 0.7473 % ||T1||/||T2|| : 10.5842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.202439 | | 1 1 | 2 5 | 34 | | 0.937647 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.030020 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022400 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021483 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018812 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359736 9.788908 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359736 9.788907 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 -459.903852971329457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2786 % Double Excitation Contribution (+/-): 0.1351 % / 0.5863 % ||T1||/||T2|| : 11.7309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.960205 | | 1 1 | 2 5 | 34 | | -0.214968 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.022484 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027571 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.021304 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.021304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016987 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.811259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2836444694 7.7183586351 2 0.6191354300 16.8475320631 3 0.7934066915 21.5896943163 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.979944226783914 @@ 2 2 -459.644453266182097 @@ 2 3 -459.470182004688525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4971 % Double Excitation Contribution : 5.5029 % ||T1||/||T2|| : 4.1439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.959344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.137022 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194419 Printed all double excitations greater than 0.046916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3930 % Double Excitation Contribution : 5.6070 % ||T1||/||T2|| : 4.1030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.957799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.059173 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.063070 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.111308 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.070411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194312 Printed all double excitations greater than 0.047358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8771 % Double Excitation Contribution : 61.1229 % ||T1||/||T2|| : 0.7975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.128429 | | 1 2 | 3 2 | 26 | | 0.597075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.702194 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.198538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.124703 Printed all double excitations greater than 0.156362 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= 0.793407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283666 7.718948 2 0.619147 16.847859 3 0.793705 21.597813 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= 0.793705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283666 7.718940 2 0.619147 16.847858 3 0.793700 21.597677 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.469888650455005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5037 % Double Excitation Contribution : 5.4963 % ||T1||/||T2|| : 4.1466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.959382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.136863 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194426 Printed all double excitations greater than 0.046889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3988 % Double Excitation Contribution : 5.6012 % ||T1||/||T2|| : 4.1053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.957831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.059140 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.063051 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.111221 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.070378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194318 Printed all double excitations greater than 0.047334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.4670 % Double Excitation Contribution : 60.5330 % ||T1||/||T2|| : 0.8075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.128020 | | 1 2 | 3 2 | 26 | | 0.602070 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.698431 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.197611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.125645 Printed all double excitations greater than 0.155606 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= 0.619147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283866 7.724393 2 0.619275 16.851334 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= 0.619275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283866 7.724390 2 0.619275 16.851334 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.644313565259438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5631 % Double Excitation Contribution : 5.4369 % ||T1||/||T2|| : 4.1705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.959726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.135432 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.070892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194487 Printed all double excitations greater than 0.046634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4563 % Double Excitation Contribution : 5.5437 % ||T1||/||T2|| : 4.1278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.958138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.058891 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.062874 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.110065 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.070048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194377 Printed all double excitations greater than 0.047090 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284214 7.733847 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284213 7.733840 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.979375298996558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6554 % Double Excitation Contribution : 5.3446 % ||T1||/||T2|| : 4.2084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.960260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.133229 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.070450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194582 Printed all double excitations greater than 0.046237 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.780197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2616042930 7.1186149284 2 0.5956702378 16.2090117042 3 0.7452693534 20.2798107145 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.001984403135054 @@ 2 2 -459.667918458322049 @@ 2 3 -459.518319342786015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7481 % Double Excitation Contribution (+/-): 0.1676 % / 1.0843 % ||T1||/||T2|| : 8.8815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.973302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.058668 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.028314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5262 % Double Excitation Contribution (+/-): 0.2738 % / 1.2000 % ||T1||/||T2|| : 8.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.971931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.025841 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.027128 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.035642 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.053573 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.034400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.7371 % Double Excitation Contribution (+/-): 1.3297 % / 54.9332 % ||T1||/||T2|| : 0.8817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.173402 | | 1 2 | 3 2 | 26 | | 0.598170 | | 1 2 | 6 2 | 29 | | 0.163408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.675403 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.151458 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.185229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.132268 Printed all double excitations greater than 0.150017 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= 0.745269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261636 7.119467 2 0.595689 16.209512 3 0.746055 20.301196 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= 0.746055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261636 7.119468 2 0.595690 16.209537 3 0.746041 20.300816 Converged root to diff. 0.000014 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.517547420397648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7508 % Double Excitation Contribution (+/-): 0.1673 % / 1.0819 % ||T1||/||T2|| : 8.8910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.973325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.058527 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.028294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5301 % Double Excitation Contribution (+/-): 0.2729 % / 1.1970 % ||T1||/||T2|| : 8.1873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.971953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.025615 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.027118 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.035561 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.053506 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.034359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.4486 % Double Excitation Contribution (+/-): 1.3123 % / 54.2391 % ||T1||/||T2|| : 0.8945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.172346 | | 1 2 | 3 2 | 26 | | 0.604257 | | 1 2 | 6 2 | 29 | | 0.162895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.670848 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.150880 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.184199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.133339 Printed all double excitations greater than 0.149066 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= 0.595690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261768 7.123061 2 0.595773 16.211817 Converged root to diff. -0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.667815360708516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7614 % Double Excitation Contribution (+/-): 0.1663 % / 1.0722 % ||T1||/||T2|| : 8.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.973415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.057980 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.028192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5475 % Double Excitation Contribution (+/-): 0.2687 % / 1.1838 % ||T1||/||T2|| : 8.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.972043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.024707 | | 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.027037 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.035084 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.053089 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.034184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024104 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262037 7.130393 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262037 7.130393 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 -460.001551580415764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7810 % Double Excitation Contribution (+/-): 0.1646 % / 1.0544 % ||T1||/||T2|| : 9.0020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.973582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.056976 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.028013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022081 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.811259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2836444694 7.7183586351 2 0.6191354300 16.8475320631 3 0.7934066915 21.5896943163 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.979944226783914 @@ 3 2 -459.644453266182097 @@ 3 3 -459.470182004688525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4971 % Double Excitation Contribution : 5.5029 % ||T1||/||T2|| : 4.1439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.959344 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071192 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.137022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194419 Printed all double excitations greater than 0.046916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3930 % Double Excitation Contribution : 5.6070 % ||T1||/||T2|| : 4.1030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.957799 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.059173 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.063070 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.111308 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.070411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194312 Printed all double excitations greater than 0.047358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8771 % Double Excitation Contribution : 61.1229 % ||T1||/||T2|| : 0.7975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.128429 | | 1 3 | 3 2 | 28 | | 0.597075 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.702194 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.198538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.124703 Printed all double excitations greater than 0.156362 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= 0.793407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283666 7.718948 2 0.619147 16.847859 3 0.793705 21.597813 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= 0.793705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283666 7.718940 2 0.619147 16.847858 3 0.793700 21.597677 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.469888650455005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5037 % Double Excitation Contribution : 5.4963 % ||T1||/||T2|| : 4.1466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.959382 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071165 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.136863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194426 Printed all double excitations greater than 0.046889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3988 % Double Excitation Contribution : 5.6012 % ||T1||/||T2|| : 4.1053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.957831 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.059140 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.063051 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.111221 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.070378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194318 Printed all double excitations greater than 0.047334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.4670 % Double Excitation Contribution : 60.5330 % ||T1||/||T2|| : 0.8075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.128020 | | 1 3 | 3 2 | 28 | | 0.602070 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.698431 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.197611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.125645 Printed all double excitations greater than 0.155606 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= 0.619147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283866 7.724393 2 0.619275 16.851334 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= 0.619275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283866 7.724390 2 0.619275 16.851334 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.644313565259438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5631 % Double Excitation Contribution : 5.4369 % ||T1||/||T2|| : 4.1705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.959726 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.070892 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.135432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194487 Printed all double excitations greater than 0.046634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4563 % Double Excitation Contribution : 5.5437 % ||T1||/||T2|| : 4.1278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.958138 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.058891 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.062874 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.110065 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.070048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.194377 Printed all double excitations greater than 0.047090 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284214 7.733847 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.284214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.284213 7.733840 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.979375298996558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6554 % Double Excitation Contribution : 5.3446 % ||T1||/||T2|| : 4.2084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.960260 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.070450 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.133229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194582 Printed all double excitations greater than 0.046237 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.780197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2616042930 7.1186149284 2 0.5956702378 16.2090117042 3 0.7452693534 20.2798107145 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.001984403135054 @@ 3 2 -459.667918458322049 @@ 3 3 -459.518319342786015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7481 % Double Excitation Contribution (+/-): 0.1676 % / 1.0843 % ||T1||/||T2|| : 8.8815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.973302 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.058668 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.028314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5262 % Double Excitation Contribution (+/-): 0.2738 % / 1.2000 % ||T1||/||T2|| : 8.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.971931 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.025841 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.027128 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.035642 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.053573 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.034400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.7371 % Double Excitation Contribution (+/-): 1.3297 % / 54.9332 % ||T1||/||T2|| : 0.8817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.173402 | | 1 3 | 3 2 | 28 | | 0.598170 | | 1 3 | 6 2 | 31 | | 0.163408 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.675403 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.151458 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.185229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.132268 Printed all double excitations greater than 0.150017 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= 0.745269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261636 7.119467 2 0.595689 16.209512 3 0.746055 20.301196 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= 0.746055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261636 7.119468 2 0.595690 16.209537 3 0.746041 20.300816 Converged root to diff. 0.000014 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.517547420397648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7508 % Double Excitation Contribution (+/-): 0.1673 % / 1.0819 % ||T1||/||T2|| : 8.8910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.973325 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.058527 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.028294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5301 % Double Excitation Contribution (+/-): 0.2729 % / 1.1970 % ||T1||/||T2|| : 8.1873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.971953 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.025615 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.027118 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.035561 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.053506 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.034359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.4486 % Double Excitation Contribution (+/-): 1.3123 % / 54.2391 % ||T1||/||T2|| : 0.8945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.172346 | | 1 3 | 3 2 | 28 | | 0.604257 | | 1 3 | 6 2 | 31 | | 0.162895 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.670848 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.150880 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.184199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.133339 Printed all double excitations greater than 0.149066 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= 0.595690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261768 7.123061 2 0.595773 16.211817 Converged root to diff. -0.000084 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.667815360708516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7614 % Double Excitation Contribution (+/-): 0.1663 % / 1.0722 % ||T1||/||T2|| : 8.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.973415 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.057980 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.028192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198758 Printed all double excitations greater than 0.022258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5475 % Double Excitation Contribution (+/-): 0.2687 % / 1.1838 % ||T1||/||T2|| : 8.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.972043 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.024707 | | 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.027037 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.035084 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.053089 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.034184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.024104 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262037 7.130393 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262037 7.130393 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 -460.001551580415764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7810 % Double Excitation Contribution (+/-): 0.1646 % / 1.0544 % ||T1||/||T2|| : 9.0020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.973582 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.056976 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.028013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022081 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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= 0.854065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7272037710 19.7882212124 2 0.8453926482 23.0043041594 3 0.8490944285 23.1050347253 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.536384925128232 @@ 4 2 -459.418196047921299 @@ 4 3 -459.414494267624207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9314 % Double Excitation Contribution : 99.0686 % ||T1||/||T2|| : 0.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.056156 | | 2 3 | 2 2 | 16 | | -0.038573 | | 3 2 | 1 2 | 9 | | -0.056156 | | 3 2 | 2 2 | 10 | | -0.038573 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.925711 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.201622 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.201622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.019302 Printed all double excitations greater than 0.199066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7295 % Double Excitation Contribution : 3.2705 % ||T1||/||T2|| : 5.4384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.695260 | | 3 2 | 1 2 | 9 | | 0.695260 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038056 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038056 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038056 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4900 % Double Excitation Contribution : 3.5100 % ||T1||/||T2|| : 5.2431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693806 | | 3 2 | 1 2 | 9 | | 0.693806 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.077371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037470 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= 0.849094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.727419 19.794076 2 0.845397 23.004417 3 0.849101 23.105212 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.414487766793911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9348 % Double Excitation Contribution : 99.0652 % ||T1||/||T2|| : 0.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.056294 | | 2 3 | 2 2 | 16 | | -0.038592 | | 3 2 | 1 2 | 9 | | -0.056294 | | 3 2 | 2 2 | 10 | | -0.038592 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.925631 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.201719 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.201719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.019337 Printed all double excitations greater than 0.199063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7295 % Double Excitation Contribution : 3.2705 % ||T1||/||T2|| : 5.4384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.695260 | | 3 2 | 1 2 | 9 | | 0.695260 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038056 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038056 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038056 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4883 % Double Excitation Contribution : 3.5117 % ||T1||/||T2|| : 5.2418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693800 | | 3 2 | 1 2 | 9 | | 0.693800 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.077487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037479 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= 0.845397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.727578 19.798397 2 0.845400 23.004501 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 -459.418188825176117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9363 % Double Excitation Contribution : 99.0637 % ||T1||/||T2|| : 0.0972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.056341 | | 2 3 | 2 2 | 16 | | -0.038621 | | 3 2 | 1 2 | 9 | | -0.056341 | | 3 2 | 2 2 | 10 | | -0.038621 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.925569 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.201814 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.201814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.019352 Printed all double excitations greater than 0.199062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7295 % Double Excitation Contribution : 3.2705 % ||T1||/||T2|| : 5.4384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.695260 | | 3 2 | 1 2 | 9 | | 0.695260 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038056 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038056 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038056 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036169 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.727578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.732348 19.928190 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.732348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.732165 19.923219 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.732165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.732172 19.923411 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.531416809417522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0227 % Double Excitation Contribution : 98.9773 % ||T1||/||T2|| : 0.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.059524 | | 2 3 | 2 2 | 16 | | -0.039426 | | 3 2 | 1 2 | 9 | | -0.059524 | | 3 2 | 2 2 | 10 | | -0.039426 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.923723 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.204150 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.204150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.020226 Printed all double excitations greater than 0.198975 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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= 0.851194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6714055495 18.2698743689 2 0.8098357608 22.0367520344 3 0.8481881035 23.0803723667 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.592183146629566 @@ 4 2 -459.453752935345562 @@ 4 3 -459.415400592654294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6568 % Double Excitation Contribution (+/-): 0.3942 % / 97.9490 % ||T1||/||T2|| : 0.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.071992 | | 2 3 | 2 2 | 16 | | -0.055389 | | 3 2 | 1 2 | 9 | | 0.071992 | | 3 2 | 2 2 | 10 | | 0.055389 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.922201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.025743 Printed all double excitations greater than 0.198336 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 : 99.2730 % Double Excitation Contribution (+/-): 0.1027 % / 0.6243 % ||T1||/||T2|| : 11.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703191 | | 3 2 | 1 2 | 9 | | 0.703191 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018228 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018228 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017708 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9354 % Double Excitation Contribution (+/-): 0.2213 % / 0.8433 % ||T1||/||T2|| : 9.6400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702777 | | 3 2 | 1 2 | 9 | | -0.702777 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.026027 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.031064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020636 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= 0.848188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.671540 18.273534 2 0.809838 22.036807 3 0.848191 23.080438 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 -459.415398190257235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6592 % Double Excitation Contribution (+/-): 0.3941 % / 97.9466 % ||T1||/||T2|| : 0.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.072079 | | 2 3 | 2 2 | 16 | | -0.055385 | | 3 2 | 1 2 | 9 | | 0.072079 | | 3 2 | 2 2 | 10 | | 0.055385 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.922189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.025762 Printed all double excitations greater than 0.198334 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 : 99.2730 % Double Excitation Contribution (+/-): 0.1027 % / 0.6243 % ||T1||/||T2|| : 11.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703191 | | 3 2 | 1 2 | 9 | | 0.703191 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018228 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018228 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017708 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9353 % Double Excitation Contribution (+/-): 0.2213 % / 0.8434 % ||T1||/||T2|| : 9.6395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702777 | | 3 2 | 1 2 | 9 | | -0.702777 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.026049 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.031065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020637 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= 0.809838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.673230 18.319510 2 0.809863 22.037497 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.453725553370248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7012 % Double Excitation Contribution (+/-): 0.3965 % / 97.9023 % ||T1||/||T2|| : 0.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.073239 | | 2 3 | 2 2 | 16 | | -0.055754 | | 3 2 | 1 2 | 9 | | 0.073239 | | 3 2 | 2 2 | 10 | | 0.055754 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.921414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.026086 Printed all double excitations greater than 0.198291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2730 % Double Excitation Contribution (+/-): 0.1027 % / 0.6243 % ||T1||/||T2|| : 11.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703191 | | 3 2 | 1 2 | 9 | | 0.703191 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018228 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018228 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017708 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017053 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.673230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678749 18.469694 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.678749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678542 18.464065 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.678542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678550 18.464275 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.585039051726312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8457 % Double Excitation Contribution (+/-): 0.4031 % / 97.7512 % ||T1||/||T2|| : 0.1371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.077229 | | 2 3 | 2 2 | 16 | | -0.056827 | | 3 2 | 1 2 | 9 | | 0.077229 | | 3 2 | 2 2 | 10 | | 0.056827 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.919080 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.200589 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.200589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.027172 Printed all double excitations greater than 0.198146 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0884941229 Total MP2 energy: -460.2453101245 Total CC2 energy: -460.2457935269 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4778933 | 13.00414 | 104885.448 | 97.62 | | ^1A1 | 2 | 0.8047125 | 21.89734 | 176613.987 | 97.47 | | ^1A1 | 3 | 0.8373286 | 22.78487 | 183772.381 | 92.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3613312 | 9.83232 | 79303.026 | 99.53 | | ^3A1 | 2 | 0.6959595 | 18.93802 | 152745.450 | 99.50 | | ^3A1 | 3 | 0.7406725 | 20.15472 | 162558.819 | 99.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2914763 | 7.93147 | 63971.646 | 97.29 | | ^1B1 | 2 | 0.6282020 | 17.09425 | 137874.408 | 97.01 | | ^1B1 | 3 | 0.8236037 | 22.41140 | 180760.112 | 97.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2664235 | 7.24975 | 58473.194 | 99.28 | | ^3B1 | 2 | 0.6021000 | 16.38397 | 132145.665 | 99.12 | | ^3B1 | 3 | 0.7934524 | 21.59094 | 174142.672 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2914763 | 7.93147 | 63971.646 | 97.29 | | ^1B2 | 2 | 0.6282020 | 17.09425 | 137874.408 | 97.01 | | ^1B2 | 3 | 0.8236037 | 22.41140 | 180760.112 | 97.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2664235 | 7.24975 | 58473.194 | 99.28 | | ^3B2 | 2 | 0.6021000 | 16.38397 | 132145.665 | 99.12 | | ^3B2 | 3 | 0.7934524 | 21.59094 | 174142.672 | 99.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8555232 | 23.27997 | 187765.648 | 98.52 | | ^1A2 | 2 | 0.8564767 | 23.30592 | 187974.909 | 98.50 | | ^1A2 | 3 | 0.9265357 | 25.21232 | 203351.077 | 98.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8170791 | 22.23385 | 179328.137 | 99.63 | | ^3A2 | 2 | 0.8584955 | 23.36085 | 188417.982 | 99.56 | | ^3A2 | 3 | 0.8890274 | 24.19167 | 195118.962 | 99.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7679002563 2 ^1A1 -459.4410809842 3 ^1A1 -459.4084649426 1 ^3A1 -459.8844623488 2 ^3A1 -459.5498340425 3 ^3A1 -459.5051210416 1 ^1B1 -459.9543172592 2 ^1B1 -459.6175914961 3 ^1B1 -459.4221898499 1 ^3B1 -459.9793700499 2 ^3B1 -459.6436935687 3 ^3B1 -459.4523411258 1 ^1B2 -459.9543172592 2 ^1B2 -459.6175914961 3 ^1B2 -459.4221898499 1 ^3B2 -459.9793700499 2 ^3B2 -459.6436935687 3 ^3B2 -459.4523411258 1 ^1A2 -459.3902702792 2 ^1A2 -459.3893168155 3 ^1A2 -459.3192578373 1 ^3A2 -459.4287144055 2 ^3A2 -459.3872980263 3 ^3A2 -459.3567661156 Total SCF energy: -460.0884941229 Total RSTAR energy: -460.2457935269 Total CCSD energy: -460.2609076579 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4742872 | 12.90601 | 104094.010 | 96.18 | | ^1A1 | 2 | 0.7532983 | 20.49829 | 165329.870 | 68.97 | | ^1A1 | 3 | 0.7987696 | 21.73563 | 175309.667 | 95.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3600509 | 9.79748 | 79022.043 | 99.33 | | ^3A1 | 2 | 0.6928824 | 18.85429 | 152070.115 | 99.21 | | ^3A1 | 3 | 0.7255420 | 19.74300 | 159238.061 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2865259 | 7.79677 | 62885.170 | 95.34 | | ^1B1 | 2 | 0.6215200 | 16.91242 | 136407.882 | 95.21 | | ^1B1 | 3 | 0.8112593 | 22.07549 | 178050.832 | 89.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2636498 | 7.17428 | 57864.437 | 98.92 | | ^3B1 | 2 | 0.5975108 | 16.25910 | 131138.464 | 98.78 | | ^3B1 | 3 | 0.7801973 | 21.23025 | 171233.506 | 94.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2865259 | 7.79677 | 62885.170 | 95.34 | | ^1B2 | 2 | 0.6215200 | 16.91242 | 136407.882 | 95.21 | | ^1B2 | 3 | 0.8112593 | 22.07549 | 178050.832 | 89.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2636498 | 7.17428 | 57864.437 | 98.92 | | ^3B2 | 2 | 0.5975108 | 16.25910 | 131138.464 | 98.78 | | ^3B2 | 3 | 0.7801973 | 21.23025 | 171233.506 | 94.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8187120 | 22.27829 | 179686.517 | 12.53 | | ^1A2 | 2 | 0.8477313 | 23.06794 | 186055.511 | 96.93 | | ^1A2 | 3 | 0.8540652 | 23.24030 | 187445.633 | 90.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7659720 | 20.84316 | 168111.426 | 8.88 | | ^3A2 | 2 | 0.8122648 | 22.10285 | 178271.509 | 99.33 | | ^3A2 | 3 | 0.8511938 | 23.16216 | 186815.440 | 98.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7866204479 2 ^1A1 -459.5076093350 3 ^1A1 -459.4621380353 1 ^3A1 -459.9008567347 2 ^3A1 -459.5680252260 3 ^3A1 -459.5353656608 1 ^1B1 -459.9743817373 2 ^1B1 -459.6393876117 3 ^1B1 -459.4496483680 1 ^3B1 -459.9972578813 2 ^3B1 -459.6633968455 3 ^3B1 -459.4807103910 1 ^1B2 -459.9743817373 2 ^1B2 -459.6393876117 3 ^1B2 -459.4496483680 1 ^3B2 -459.9972578813 2 ^3B2 -459.6633968455 3 ^3B2 -459.4807103910 1 ^1A2 -459.4421956389 2 ^1A2 -459.4131763677 3 ^1A2 -459.4068425047 1 ^3A2 -459.4949356331 2 ^3A2 -459.4486428875 3 ^3A2 -459.4097138760 Total SCF energy: -460.0884941229 Total RSTAR energy: -460.2609076579 Total CC3 energy: -460.2635886962 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4722020 | 12.84927 | 103636.359 | 95.71 | | ^1A1 | 2 | 0.7214831 | 19.63255 | 158347.236 | 48.38 | | ^1A1 | 3 | 0.7954589 | 21.64554 | 174583.052 | 94.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3597357 | 9.78891 | 78952.865 | 99.28 | | ^3A1 | 2 | 0.6914532 | 18.81540 | 151756.429 | 99.12 | | ^3A1 | 3 | 0.7231662 | 19.67835 | 158716.626 | 97.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2842134 | 7.73384 | 62377.630 | 94.66 | | ^1B1 | 2 | 0.6192751 | 16.85133 | 135915.180 | 94.46 | | ^1B1 | 3 | 0.7937000 | 21.59768 | 174197.023 | 39.47 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2620371 | 7.13039 | 57510.499 | 98.78 | | ^3B1 | 2 | 0.5957733 | 16.21182 | 130757.132 | 98.55 | | ^3B1 | 3 | 0.7460413 | 20.30082 | 163737.132 | 44.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2842134 | 7.73384 | 62377.630 | 94.66 | | ^1B2 | 2 | 0.6192751 | 16.85133 | 135915.180 | 94.46 | | ^1B2 | 3 | 0.7937000 | 21.59768 | 174197.023 | 39.47 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2620371 | 7.13039 | 57510.499 | 98.78 | | ^3B2 | 2 | 0.5957733 | 16.21182 | 130757.132 | 98.55 | | ^3B2 | 3 | 0.7460413 | 20.30082 | 163737.132 | 44.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7321719 | 19.92341 | 160693.153 | 1.02 | | ^1A2 | 2 | 0.8453999 | 23.00450 | 185543.823 | 96.73 | | ^1A2 | 3 | 0.8491009 | 23.10521 | 186356.112 | 96.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6785496 | 18.46428 | 148924.432 | 1.85 | | ^3A2 | 2 | 0.8098631 | 22.03750 | 177744.413 | 99.27 | | ^3A2 | 3 | 0.8481905 | 23.08044 | 186156.297 | 98.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7913866965 2 ^1A1 -459.5421055954 3 ^1A1 -459.4681297751 1 ^3A1 -459.9038529713 2 ^3A1 -459.5721355235 3 ^3A1 -459.5404225307 1 ^1B1 -459.9793752990 2 ^1B1 -459.6443135653 3 ^1B1 -459.4698886505 1 ^3B1 -460.0015515804 2 ^3B1 -459.6678153607 3 ^3B1 -459.5175474204 1 ^1B2 -459.9793752990 2 ^1B2 -459.6443135653 3 ^1B2 -459.4698886505 1 ^3B2 -460.0015515804 2 ^3B2 -459.6678153607 3 ^3B2 -459.5175474204 1 ^1A2 -459.5314168094 2 ^1A2 -459.4181888252 3 ^1A2 -459.4144877668 1 ^3A2 -459.5850390517 2 ^3A2 -459.4537255534 3 ^3A2 -459.4153981903 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 431.672 132.204 Date and time (Linux) : Thu Jan 16 08:20:09 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 minutes 12 seconds Total wall time used in DALTON: 2 minutes 12 seconds Date and time (Linux) : Thu Jan 16 08:20:09 2020 Host name : nazare094.cluster