************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:13:53 2019 Host name : nazare062.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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 ---------------------------- 9 : 0.00000000 0.00000000 0.55032385 Isotope 1 5 : 0.00000000 0.00000000 -0.94967615 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9496761465 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5503238535 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.391663 0.000000 1.000000 0.000000 IC 4.391663 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 115076.92 MHz ( 3.838553 cm-1) @ Nuclear repulsion energy : 30.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.20453395 0.51987341 1.73411103 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.64 seconds Total CPU time used in HERMIT: 0.68 seconds Total wall time used in HERMIT: 0.17 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: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.390174 -7.796950 -1.794735 -0.756209 -0.336197 -0.110835 Huckel EWMO eigenvalues for symmetry : 2 -0.829526 -0.210374 Huckel EWMO eigenvalues for symmetry : 3 -0.829526 -0.210374 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:13:53 2019 Host name : nazare062.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 14 @ 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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -122.797055438 4.18D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.978847 @ MULPOP B 0.02; F -0.02; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.370855506 1.24D+00 -5.74D-01 5 1 1 0 Virial theorem: -V/T = 1.951765 @ MULPOP B -0.45; F 0.45; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.413975962 2.83D-01 -4.31D-02 5 1 1 0 Virial theorem: -V/T = 1.968052 @ MULPOP B -0.57; F 0.57; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -123.418569420 7.79D-02 -4.59D-03 5 1 1 0 Virial theorem: -V/T = 1.965201 @ MULPOP B -0.54; F 0.54; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -123.419062027 1.64D-02 -4.93D-04 5 1 1 0 Virial theorem: -V/T = 1.965768 @ MULPOP B -0.56; F 0.56; ----------------------------------------------------------------------------- @ 6 -123.419106935 3.14D-03 -4.49D-05 5 1 1 0 Virial theorem: -V/T = 1.965705 @ MULPOP B -0.56; F 0.56; ----------------------------------------------------------------------------- @ 7 -123.419108678 5.21D-04 -1.74D-06 5 1 1 0 Virial theorem: -V/T = 1.965724 @ MULPOP B -0.56; F 0.56; ----------------------------------------------------------------------------- @ 8 -123.419108714 6.35D-05 -3.55D-08 5 1 1 0 Virial theorem: -V/T = 1.965721 @ MULPOP B -0.56; F 0.56; ----------------------------------------------------------------------------- @ 9 -123.419108714 7.34D-06 -5.00D-10 5 1 1 0 Virial theorem: -V/T = 1.965721 @ MULPOP B -0.56; F 0.56; ----------------------------------------------------------------------------- @ 10 -123.419108714 8.25D-07 -4.83D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.419108714453 8.25D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.46129772 -7.65850781 -1.94785902 -1.00276679 -0.35431406 0.15037928 0.24344491 0.54481733 0.54551700 0.76449602 0.93700031 0.95912755 1.62307891 1.73903551 1.99279764 2.04777842 2.39076343 2.51994910 2.98547299 3.33146742 3.69260199 4.82722177 5.34635667 6.60662850 7.45090242 2 B1 -0.99715081 0.14385117 0.40506334 0.69726219 0.91784704 1.23257420 1.93138502 2.10336065 2.40043252 2.63376184 3.42324596 5.76572080 7.24290814 7.78217365 9.02346012 10.59510700 3 B2 -0.99715081 0.14385117 0.40506334 0.69726219 0.91784704 1.23257420 1.93138502 2.10336065 2.40043252 2.63376184 3.42324596 5.76572080 7.24290814 7.78217365 9.02346012 10.59510700 4 A2 0.54551700 1.73903551 2.04777842 2.98547299 7.45090242 9.10035635 E(LUMO) : 0.14385117 au (symmetry 2) - E(HOMO) : -0.35431406 au (symmetry 1) ------------------------------------------ gap : 0.49816523 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.385 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.419108714453 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -153.419108714453 @ Final gradient norm: 0.000000825490 Date and time (Linux) : Wed Oct 9 16:13:53 2019 Host name : nazare062.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0016 0.9907 -0.0760 0.0396 -0.0061 0.0248 0.1028 2 B :s 0.0055 0.0038 0.5284 -0.4929 -0.6875 -0.0006 0.0791 3 B :s 0.0008 0.0183 -0.0238 0.0138 0.0487 -0.7384 -0.6117 4 B :s -0.0029 -0.0047 -0.1970 0.2120 -0.3275 2.8654 3.3743 5 B :pz 0.0003 0.0736 0.6255 -0.7161 0.6585 0.2560 0.2975 6 B :pz 0.0033 -0.0503 -0.2488 0.2836 -0.1722 -0.6301 0.8451 7 B :pz -0.0001 -0.0249 -0.2218 0.2616 -0.1179 0.9779 -1.1491 8 B :dxx 0.0000 -0.0022 -0.0147 0.0106 -0.0052 -0.0712 -0.1277 9 B :dyy 0.0000 -0.0022 -0.0147 0.0106 -0.0052 -0.0712 -0.1277 10 B :dzz -0.0001 0.0076 0.0390 -0.0390 0.0227 -0.0928 -0.0719 11 B :dxx 0.0003 0.0001 -0.0203 0.0173 0.0054 -0.4829 -0.6558 12 B :dyy 0.0003 0.0001 -0.0203 0.0173 0.0054 -0.4829 -0.6558 13 B :dzz 0.0006 0.0006 0.0059 -0.0125 0.0306 -0.4049 -0.6763 14 B :fxxz -0.0002 0.0017 0.0092 -0.0130 0.0041 0.0587 -0.0516 15 B :fyyz -0.0002 0.0017 0.0092 -0.0130 0.0041 0.0587 -0.0516 16 B :fzzz -0.0003 0.0034 0.0176 -0.0196 0.0089 0.0673 -0.0543 17 F :s 0.9940 -0.0116 -0.0255 0.0188 -0.0012 -0.0075 -0.0058 18 F :s -0.0168 0.0070 0.8953 0.2749 0.1508 -0.1820 0.0728 19 F :s 0.0088 -0.0072 -0.0193 0.0210 -0.0108 0.0554 -0.0393 20 F :s -0.0065 0.0109 -0.3449 0.3867 0.0366 -0.5367 -0.1751 21 F :pz -0.0045 -0.0438 -0.2914 1.0539 -0.0694 -0.1393 -0.0495 22 F :pz 0.0027 0.0398 0.1241 -0.1545 0.0406 -0.0535 0.1069 23 F :pz 0.0029 0.0128 0.1401 -0.1978 0.0499 -0.1065 0.3378 27 F :dxx 0.0031 -0.0071 -0.0116 0.0201 -0.0126 0.0281 -0.0264 28 F :dyy 0.0031 -0.0071 -0.0116 0.0201 -0.0126 0.0281 -0.0264 29 F :dzz 0.0028 -0.0054 0.0019 0.0063 -0.0019 0.0745 -0.0569 32 F :fzzz -0.0000 -0.0032 -0.0107 0.0124 -0.0037 -0.0015 -0.0023 Orbital 8 9 10 11 12 13 14 1 B :s 0.0820 -0.0000 0.1021 -0.0544 0.3473 -0.1571 -0.0000 2 B :s 0.6016 0.0000 0.9254 -0.1673 1.9601 -0.3520 0.0000 3 B :s -1.0245 0.0000 -2.1668 0.7268 0.0170 3.0841 0.0000 4 B :s 1.3074 -0.0000 3.6083 -1.3682 0.7411 -1.4744 -0.0000 5 B :pz 0.2421 0.0000 -0.0758 1.2372 -1.1128 -1.1869 0.0000 6 B :pz -2.3637 0.0000 -3.4232 -3.9336 3.7991 6.2757 0.0000 7 B :pz 0.5719 0.0000 0.2184 -0.8842 -0.5457 -0.1483 0.0000 8 B :dxx -0.0362 0.0220 -0.2448 0.1493 -0.0927 -0.0527 0.2308 9 B :dyy -0.0362 -0.0220 -0.2448 0.1493 -0.0927 -0.0527 -0.2308 10 B :dzz -0.0916 -0.0000 -0.3445 -0.0508 -0.0660 0.6681 -0.0000 11 B :dxx -0.6991 -0.5077 -0.9860 0.5499 -0.6790 0.7535 -0.1851 12 B :dyy -0.6991 0.5077 -0.9860 0.5499 -0.6790 0.7535 0.1851 13 B :dzz 0.0300 0.0000 -2.3167 -0.9121 -0.4020 0.7212 0.0000 14 B :fxxz 0.1658 -0.0237 0.1636 0.2761 -0.2792 -0.5485 0.3613 15 B :fyyz 0.1658 0.0237 0.1636 0.2761 -0.2792 -0.5485 -0.3613 16 B :fzzz 0.2229 -0.0000 0.0910 0.1410 -0.3024 -0.5730 -0.0000 17 F :s 0.0387 0.0000 0.0299 0.1412 -0.0527 -0.0283 -0.0000 18 F :s 0.2718 0.0000 0.3066 0.3460 -0.4801 0.2421 -0.0000 19 F :s -0.0777 0.0000 0.0734 -0.1276 -0.5168 0.3871 0.0000 20 F :s 0.4759 -0.0000 3.6475 2.3204 1.5983 -5.5806 -0.0000 21 F :pz -0.1114 -0.0000 0.2282 -0.1241 -0.1434 -0.5950 -0.0000 22 F :pz -0.4374 0.0000 -0.2418 -0.9654 0.2867 1.2777 0.0000 23 F :pz -0.1005 -0.0000 0.1234 3.0004 0.3066 1.0778 -0.0000 24 F :dxx -0.0104 -0.0062 0.0070 -0.0327 -0.0433 0.0311 0.0158 25 F :dyy -0.0104 0.0062 0.0070 -0.0327 -0.0433 0.0311 -0.0158 26 F :dzz -0.0079 -0.0000 0.0047 0.0002 -0.0468 0.0527 -0.0000 27 F :dxx -0.0963 -0.0093 0.0186 -0.0938 -0.3411 0.4111 0.1215 28 F :dyy -0.0963 0.0093 0.0186 -0.0938 -0.3411 0.4111 -0.1215 29 F :dzz 0.0645 0.0000 0.0733 -0.1010 -0.5270 0.0036 0.0000 30 F :fxxz 0.0171 0.0025 -0.0030 0.0504 -0.0051 -0.0362 0.0107 31 F :fyyz 0.0171 -0.0025 -0.0030 0.0504 -0.0051 -0.0362 -0.0107 32 F :fzzz 0.0099 0.0000 0.0073 0.0535 0.0029 -0.0359 0.0000 Orbital 15 1 B :s 0.2804 2 B :s 0.2378 3 B :s -4.1448 4 B :s 2.8340 5 B :pz 0.0698 6 B :pz -4.7653 7 B :pz -0.0609 8 B :dxx -0.6874 9 B :dyy -0.6874 10 B :dzz -0.6704 11 B :dxx -0.9866 12 B :dyy -0.9866 13 B :dzz -2.3609 14 B :fxxz 0.1717 15 B :fyyz 0.1717 16 B :fzzz -0.1634 17 F :s -0.0640 18 F :s -0.3798 19 F :s -0.5143 20 F :s 11.2168 21 F :pz -0.2697 22 F :pz -0.2337 23 F :pz -0.9274 24 F :dxx -0.0334 25 F :dyy -0.0334 26 F :dzz -0.0414 27 F :dxx -0.3641 28 F :dyy -0.3641 29 F :dzz -0.6018 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.5535 -0.3812 0.3795 -0.3597 -1.7905 -3.2116 0.0000 2 B :px 0.2730 0.6984 1.8786 2.9836 1.3173 7.1488 -0.0000 3 B :px 0.1805 -1.0739 -0.9561 -0.2376 -0.1922 0.5465 -0.0000 4 B :dxz -0.0555 0.0474 0.0939 0.0879 -0.1289 0.6048 0.0000 5 B :dxz -0.0008 -0.0262 -0.2694 1.8449 -1.2619 1.0105 -0.0000 6 B :fxxx -0.0052 -0.0584 -0.1105 -0.1545 -0.1893 -0.4578 -0.2041 7 B :fxyy -0.0052 -0.0584 -0.1105 -0.1545 -0.1893 -0.4578 0.6122 8 B :fxzz -0.0169 -0.0439 -0.1033 0.0135 -0.2709 -0.1526 0.0000 9 F :px -0.9313 0.2895 -0.2589 -0.3034 -0.0711 0.4606 -0.0000 10 F :px 0.0531 -0.0999 -0.0609 -0.4312 -0.8242 -0.0926 0.0000 11 F :px 0.0798 0.1252 -0.3559 -1.6664 2.9312 -2.9386 0.0000 12 F :dxz 0.0175 -0.0017 -0.0144 -0.0100 0.0323 -0.0147 0.0000 13 F :dxz 0.0283 0.0191 0.0327 0.1336 0.0250 0.4820 -0.0000 14 F :fxxx -0.0026 0.0072 0.0014 0.0235 0.0610 -0.0016 -0.0004 15 F :fxyy -0.0026 0.0072 0.0014 0.0235 0.0610 -0.0016 0.0013 16 F :fxzz -0.0132 0.0065 -0.0068 0.0143 0.0503 -0.0443 -0.0000 Orbital 8 9 10 11 1 B :px 0.7375 0.2210 0.3224 -3.1507 2 B :px 0.0382 5.0556 -1.9860 0.3195 3 B :px -0.0329 -0.7243 0.1884 0.8979 4 B :dxz -0.4941 0.4818 0.9867 -1.4280 5 B :dxz 1.2977 0.4059 0.2100 -0.7525 6 B :fxxx -0.0060 -0.8329 0.2209 0.0526 7 B :fxyy -0.0060 -0.8329 0.2209 0.0526 8 B :fxzz 0.7618 -0.2417 1.1327 -0.4993 9 F :px 0.3702 0.2676 -0.1645 1.8667 10 F :px -0.5839 -1.2172 -1.3872 -1.7519 11 F :px -1.9471 -0.7400 -0.3070 1.9655 12 F :dxz 0.0110 -0.0337 -0.0187 0.0073 13 F :dxz 0.3289 0.0543 -0.2779 -1.4684 14 F :fxxx 0.0241 0.0605 0.0422 0.1786 15 F :fxyy 0.0241 0.0605 0.0422 0.1786 16 F :fxzz 0.0308 0.0456 0.0230 0.2103 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.5535 -0.3812 0.3795 -0.3597 -1.7905 -3.2116 -0.0000 2 B :py 0.2730 0.6984 1.8786 2.9836 1.3173 7.1488 -0.0000 3 B :py 0.1805 -1.0739 -0.9561 -0.2376 -0.1922 0.5465 -0.0000 4 B :dyz -0.0555 0.0474 0.0939 0.0879 -0.1289 0.6048 -0.0000 5 B :dyz -0.0008 -0.0262 -0.2694 1.8449 -1.2619 1.0105 -0.0000 6 B :fxxy -0.0052 -0.0584 -0.1105 -0.1545 -0.1893 -0.4578 0.6122 7 B :fyyy -0.0052 -0.0584 -0.1105 -0.1545 -0.1893 -0.4578 -0.2041 8 B :fyzz -0.0169 -0.0439 -0.1033 0.0135 -0.2709 -0.1526 -0.0000 9 F :py -0.9313 0.2895 -0.2589 -0.3034 -0.0711 0.4606 -0.0000 10 F :py 0.0531 -0.0999 -0.0609 -0.4312 -0.8242 -0.0926 0.0000 11 F :py 0.0798 0.1252 -0.3559 -1.6664 2.9312 -2.9386 0.0000 12 F :dyz 0.0175 -0.0017 -0.0144 -0.0100 0.0323 -0.0147 0.0000 13 F :dyz 0.0283 0.0191 0.0327 0.1336 0.0250 0.4820 -0.0000 14 F :fxxy -0.0026 0.0072 0.0014 0.0235 0.0610 -0.0016 0.0013 15 F :fyyy -0.0026 0.0072 0.0014 0.0235 0.0610 -0.0016 -0.0004 16 F :fyzz -0.0132 0.0065 -0.0068 0.0143 0.0503 -0.0443 -0.0000 Orbital 8 9 10 11 1 B :py 0.7375 0.2210 0.3224 -3.1507 2 B :py 0.0382 5.0556 -1.9860 0.3195 3 B :py -0.0329 -0.7243 0.1884 0.8979 4 B :dyz -0.4941 0.4818 0.9867 -1.4280 5 B :dyz 1.2977 0.4059 0.2100 -0.7525 6 B :fxxy -0.0060 -0.8329 0.2209 0.0526 7 B :fyyy -0.0060 -0.8329 0.2209 0.0526 8 B :fyzz 0.7618 -0.2417 1.1327 -0.4993 9 F :py 0.3702 0.2676 -0.1645 1.8667 10 F :py -0.5839 -1.2172 -1.3872 -1.7519 11 F :py -1.9471 -0.7400 -0.3070 1.9655 12 F :dyz 0.0110 -0.0337 -0.0187 0.0073 13 F :dyz 0.3289 0.0543 -0.2779 -1.4684 14 F :fxxy 0.0241 0.0605 0.0422 0.1786 15 F :fyyy 0.0241 0.0605 0.0422 0.1786 16 F :fyzz 0.0308 0.0456 0.0230 0.2103 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0441 0.4616 0.9673 0.7571 0.3722 0.2899 2 B :dxy -1.0155 -0.3702 -0.5348 0.0165 -0.1096 0.0683 3 B :fxyz -0.0474 0.7225 -0.5874 0.9287 0.2212 0.3380 4 F :dxy -0.0123 0.0316 -0.0039 0.0146 -0.2889 1.1659 5 F :dxy -0.0186 0.2430 0.1807 -1.4160 -0.1095 -0.9445 6 F :fxyz 0.0050 0.0214 -0.0175 0.0069 1.0141 0.3394 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:13:53 2019 Host name : nazare062.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4613 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6585 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -123.7222174014937934 Iter. 1: Coupled cluster CC2 energy : -123.7221765067421302 Iter. 2: Coupled cluster CC2 energy : -123.7238481317761085 Iter. 3: Coupled cluster CC2 energy : -123.7240566624593328 Iter. 4: Coupled cluster CC2 energy : -123.7240033702659616 Iter. 5: Coupled cluster CC2 energy : -123.7240017297042840 Iter. 6: Coupled cluster CC2 energy : -123.7240039130072518 Iter. 7: Coupled cluster CC2 energy : -123.7240037162601567 Iter. 8: Coupled cluster CC2 energy : -123.7240036803871703 Iter. 9: Coupled cluster CC2 energy : -123.7240036900652740 CC2 energy converged to within 0.10D-07 is -123.724003690065 Final 2-norm of the CC vector function: 4.56473884D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.4191087145 Total MP2 energy: -123.7222174015 Total CC2 energy: -123.7240036901 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3031566405 8.2493118210 2 0.3921558235 10.6711027832 3 0.6377683542 17.3545597222 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.420847049544335 @@ 1 2 -123.331847866574563 @@ 1 3 -123.086235335897101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4765 % Double Excitation Contribution : 2.5235 % ||T1||/||T2|| : 6.2151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.978445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.075946 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.067902 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.046810 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.035428 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.037770 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.037770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.031771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1269 % Double Excitation Contribution : 1.8731 % ||T1||/||T2|| : 7.2380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.980899 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.036022 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.087014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198118 Printed all double excitations greater than 0.027372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6808 % Double Excitation Contribution : 2.3192 % ||T1||/||T2|| : 6.4899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.978232 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.037978 | | 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | 0.043218 | | 1 1 1 1 | 5 3 3 3 | 59 57 | 1768 | -0.036752 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.036294 | | 2 2 1 1 | 3 1 3 3 | 33 31 | 6775 | 0.030770 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.036294 | | 3 3 1 1 | 3 1 3 3 | 33 31 | 9856 | 0.030770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197667 Printed all double excitations greater than 0.030458 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2766049168 7.5268026641 2 0.3346985039 9.1076095835 3 0.5658780912 15.3983261554 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.447398773311846 @@ 1 2 -123.389305186188025 @@ 1 3 -123.158125598872630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4904 % Double Excitation Contribution (+/-): 0.0945 % / 0.4150 % ||T1||/||T2|| : 13.9732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.966642 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031083 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.028325 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.017364 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.017364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6998 % Double Excitation Contribution (+/-): 0.0407 % / 0.2595 % ||T1||/||T2|| : 18.2232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.976241 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.026449 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.013571 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.014055 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.017307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199700 Printed all double excitations greater than 0.010959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5655 % Double Excitation Contribution (+/-): 0.0718 % / 0.3627 % ||T1||/||T2|| : 15.1372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.973935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.015374 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.031169 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.023109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199565 Printed all double excitations greater than 0.013184 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2852704000 7.7626024588 2 0.4717865551 12.8379652150 3 0.7440888478 20.2476875225 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.438733290040219 @@ 2 2 -123.252217134997593 @@ 2 3 -122.979914842313917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9315 % Double Excitation Contribution : 3.0685 % ||T1||/||T2|| : 5.6204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.978559 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.077026 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084985 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.063923 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.036921 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.036921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6542 % Double Excitation Contribution : 2.3458 % ||T1||/||T2|| : 6.4520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.974610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.055004 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.067484 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.031927 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.031734 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.031734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197640 Printed all double excitations greater than 0.030632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3691 % Double Excitation Contribution : 4.6309 % ||T1||/||T2|| : 4.5381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 33 | | 0.961785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089471 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.087982 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.061562 | | 2 1 1 1 | 4 20 2 2 | 19 47 | 3607 | 0.046133 | | 2 1 1 1 | 5 20 2 2 | 20 47 | 3608 | 0.058796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195314 Printed all double excitations greater than 0.043039 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2110446684 5.7428175573 2 0.4046889738 11.0121471504 3 0.7308793860 19.8882397841 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.512959021665139 @@ 2 2 -123.319314716309421 @@ 2 3 -122.993124304045963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6845 % Double Excitation Contribution (+/-): 0.0517 % / 0.2638 % ||T1||/||T2|| : 17.7742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.899139 | | 2 1 | 2 3 | 32 | | -0.429610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.017049 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022814 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.014450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199684 Printed all double excitations greater than 0.011234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5691 % Double Excitation Contribution (+/-): 0.0677 % / 0.3632 % ||T1||/||T2|| : 15.2014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.422347 | | 2 1 | 2 3 | 32 | | 0.895943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.017635 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.014519 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.022419 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.021536 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.017564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199569 Printed all double excitations greater than 0.013128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5371 % Double Excitation Contribution (+/-): 0.0825 % / 0.3805 % ||T1||/||T2|| : 14.6633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 33 | | 0.987884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | -0.019900 | | 2 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.024216 | | 2 1 1 1 | 6 20 2 2 | 21 47 | (-) 3609 | 0.018159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.013608 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2852704000 7.7626024588 2 0.4717865551 12.8379652150 3 0.7440888478 20.2476875225 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.438733290040219 @@ 3 2 -123.252217134997622 @@ 3 3 -122.979914842313974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9315 % Double Excitation Contribution : 3.0685 % ||T1||/||T2|| : 5.6204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.978559 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.077026 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.084985 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.063923 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.036921 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.036921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6542 % Double Excitation Contribution : 2.3458 % ||T1||/||T2|| : 6.4520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.974610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.055004 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.067484 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.031927 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.031734 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.031734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197640 Printed all double excitations greater than 0.030632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3691 % Double Excitation Contribution : 4.6309 % ||T1||/||T2|| : 4.5381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 33 | | 0.961785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.089471 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.087982 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.061562 | | 3 1 1 1 | 4 20 2 2 | 19 47 | 3607 | 0.046133 | | 3 1 1 1 | 5 20 2 2 | 20 47 | 3608 | 0.058796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195314 Printed all double excitations greater than 0.043039 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2110446684 5.7428175573 2 0.4046889738 11.0121471504 3 0.7308793860 19.8882397841 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.512959021665139 @@ 3 2 -123.319314716309435 @@ 3 3 -122.993124304046034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6845 % Double Excitation Contribution (+/-): 0.0517 % / 0.2638 % ||T1||/||T2|| : 17.7742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.899139 | | 3 1 | 2 3 | 32 | | -0.429610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.017049 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.022814 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.014450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199684 Printed all double excitations greater than 0.011234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5691 % Double Excitation Contribution (+/-): 0.0677 % / 0.3632 % ||T1||/||T2|| : 15.2014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.422347 | | 3 1 | 2 3 | 32 | | 0.895943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.017635 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.014519 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.022419 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.021536 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.017564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199569 Printed all double excitations greater than 0.013128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5371 % Double Excitation Contribution (+/-): 0.0825 % / 0.3805 % ||T1||/||T2|| : 14.6633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 33 | | 0.987884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | -0.019900 | | 3 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.024216 | | 3 1 1 1 | 6 20 2 2 | 21 47 | (-) 3609 | 0.018159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.013608 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5981258244 16.2758316134 2 0.7895751907 21.4854338778 3 0.7895876259 21.4857722545 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.125877865674042 @@ 4 2 -122.934428499329641 @@ 4 3 -122.934416064214560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5655 % Double Excitation Contribution : 4.4345 % ||T1||/||T2|| : 4.6422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.976887 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.122799 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.059418 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.059421 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.055598 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.058510 | | 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | -0.071685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3404 % Double Excitation Contribution : 4.6596 % ||T1||/||T2|| : 4.5234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.644655 | | 2 3 | 2 1 | 35 | | -0.235598 | | 3 2 | 1 1 | 19 | | 0.639105 | | 3 2 | 2 1 | 20 | | -0.233458 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.072501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.195285 Printed all double excitations greater than 0.043172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1261 % Double Excitation Contribution : 3.8739 % ||T1||/||T2|| : 4.9813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.642795 | | 2 3 | 2 1 | 35 | | -0.247062 | | 3 2 | 1 1 | 19 | | -0.636558 | | 3 2 | 2 1 | 20 | | 0.244777 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 1 | 32 1 | 32 | -0.007942 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.020768 | | 3 2 1 1 | 1 2 1 3 | 1 32 | 2419 | 0.008023 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.021086 | | 4 2 2 1 | 4 1 1 3 | 49 31 | 2389 | -0.019444 | | 4 2 2 1 | 4 2 1 3 | 49 32 | 2467 | 0.015395 | | 1 2 3 1 | 3 1 1 1 | 54 1 | 54 | -0.012218 | | 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | -0.012222 | | 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | -0.019599 | | 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | 0.015532 | | 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | 0.019475 | | 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | -0.015405 | | 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | 0.012333 | | 3 1 1 2 | 1 4 1 1 | 1 49 | 3745 | -0.007878 | | 3 1 1 2 | 1 10 3 1 | 31 55 | 4243 | -0.019631 | | 3 1 1 2 | 2 10 3 1 | 32 55 | 4244 | 0.015542 | | 3 1 1 2 | 1 15 1 1 | 1 60 | 4603 | -0.012337 | | 3 1 1 2 | 1 20 1 1 | 1 65 | 4993 | 0.007883 | | 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | 0.020909 | | 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.014258 | | 4 1 1 1 | 2 16 3 2 | 14 43 | 8114 | -0.014845 | | 4 1 1 1 | 3 16 3 2 | 15 43 | 8115 | 0.020589 | | 4 1 1 1 | 4 16 3 2 | 16 43 | 8116 | 0.011361 | | 4 1 1 1 | 5 16 3 2 | 17 43 | 8117 | 0.010185 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.036790 | | 4 1 1 1 | 5 17 3 2 | 17 44 | 8165 | -0.025584 | | 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | -0.030194 | | 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | -0.012721 | | 4 1 1 1 | 5 19 1 2 | 5 46 | 8249 | -0.009864 | | 4 1 1 1 | 6 19 1 2 | 6 46 | 8250 | 0.010883 | | 4 1 1 1 | 4 23 3 3 | 16 77 | 9748 | -0.008162 | | 4 1 1 1 | 6 23 3 3 | 18 77 | 9750 | 0.009760 | | 4 1 1 1 | 1 24 1 3 | 1 78 | 9781 | -0.011473 | | 4 1 1 1 | 2 24 1 3 | 2 78 | 9782 | -0.010285 | | 4 1 1 1 | 3 24 2 3 | 9 78 | 9789 | -0.012376 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.037184 | | 4 1 1 1 | 2 25 1 3 | 2 79 | 9830 | 0.024291 | | 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | 0.028203 | | 4 1 1 1 | 4 25 1 3 | 4 79 | 9832 | 0.021300 | | 4 1 1 1 | 5 25 1 3 | 5 79 | 9833 | -0.016958 | | 4 1 1 1 | 4 25 2 3 | 10 79 | 9838 | -0.010748 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.037205 | | 4 1 1 1 | 5 25 3 3 | 17 79 | 9845 | 0.025852 | | 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | 0.030497 | | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.010475 | | 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | -0.013888 | | 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | 0.011866 | | 3 1 2 1 | 13 15 1 2 | 31 42 | 8083 | 0.008082 | | 3 1 2 1 | 15 15 1 2 | 33 42 | 8085 | -0.009665 | | 3 1 2 1 | 6 16 1 2 | 24 43 | 8124 | 0.012256 | | 3 1 2 1 | 1 17 1 2 | 19 44 | 8167 | -0.023951 | | 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | 0.019397 | | 3 1 2 1 | 7 17 1 2 | 25 44 | 8173 | 0.011900 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.036812 | | 3 1 2 1 | 14 17 1 2 | 32 44 | 8180 | -0.024052 | | 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | -0.027929 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.008815 | | 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | 0.013743 | | 3 1 2 1 | 4 23 1 3 | 22 77 | 9754 | -0.009909 | | 3 1 2 1 | 5 23 1 3 | 23 77 | 9755 | 0.012535 | | 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.031433 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.013236 | | 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | -0.011948 | | 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.024410 | | 3 1 2 1 | 11 24 1 3 | 29 78 | 9809 | 0.010285 | | 3 1 2 1 | 1 25 1 3 | 19 79 | 9847 | 0.024189 | | 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | -0.019590 | | 3 1 2 1 | 7 25 1 3 | 25 79 | 9853 | -0.012017 | | 3 1 2 1 | 2 27 1 3 | 20 81 | 9944 | 0.007887 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.008935 | | 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | -0.013884 | | 3 1 2 1 | 15 27 1 3 | 33 81 | 9957 | -0.007947 | | 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | -0.011914 | | 2 1 3 1 | 4 15 1 2 | 37 42 | 8089 | 0.009813 | | 2 1 3 1 | 5 15 1 2 | 38 42 | 8090 | -0.012414 | | 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.031125 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.013108 | | 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | -0.011832 | | 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | 0.024172 | | 2 1 3 1 | 11 16 1 2 | 44 43 | 8144 | -0.010185 | | 2 1 3 1 | 1 17 1 2 | 34 44 | 8182 | -0.021093 | | 2 1 3 1 | 2 17 1 2 | 35 44 | 8183 | 0.016800 | | 2 1 3 1 | 7 17 1 2 | 40 44 | 8188 | 0.010647 | | 2 1 3 1 | 2 19 1 2 | 35 46 | 8279 | -0.008361 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.010369 | | 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | 0.013739 | | 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | -0.021115 | | 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.014399 | | 2 1 3 1 | 14 23 1 3 | 47 77 | 9779 | 0.014992 | | 2 1 3 1 | 15 23 1 3 | 48 77 | 9780 | -0.020792 | | 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | 0.012844 | | 2 1 3 1 | 5 26 1 3 | 38 80 | 9914 | 0.009958 | | 2 1 3 1 | 6 26 1 3 | 39 80 | 9915 | -0.010987 | | 2 1 3 1 | 2 27 1 3 | 35 81 | 9959 | 0.008440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196088 Printed all double excitations greater than 0.007873 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5720520893 15.5663291912 2 0.7752564838 21.0958020409 3 0.7881487614 21.4466187624 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.151951600724203 @@ 4 2 -122.948747206304262 @@ 4 3 -122.935854928615768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6543 % Double Excitation Contribution (+/-): 0.0556 % / 0.2901 % ||T1||/||T2|| : 16.9781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.993520 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.020474 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.021470 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.019329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199654 Printed all double excitations greater than 0.011759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7513 % Double Excitation Contribution (+/-): 0.3549 % / 0.8938 % ||T1||/||T2|| : 8.8930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.631794 | | 2 3 | 2 1 | 35 | | -0.273530 | | 3 2 | 1 1 | 19 | | 0.631820 | | 3 2 | 2 1 | 20 | | -0.273545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.010465 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.010456 | | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.004582 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.005991 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.006204 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.006593 | | 1 2 3 1 | 3 1 1 1 | 54 1 | (-) 54 | -0.005655 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005994 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.010489 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008527 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.010488 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008527 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005994 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | -0.004577 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.005992 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.006205 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.006593 | | 3 1 1 2 | 1 15 1 1 | 1 60 | (-) 4603 | -0.005655 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.009321 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.010141 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.006238 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.006948 | | 4 1 1 1 | 2 16 3 2 | 14 43 | (+) 8114 | 0.007047 | | 4 1 1 1 | 2 16 3 2 | 14 43 | (-) 8114 | -0.007229 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | -0.008722 | | 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | 0.010014 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.004861 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.005530 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.005051 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.004996 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.017403 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.012320 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.014772 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.006596 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.006551 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.004907 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | -0.008108 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | 0.005645 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | 0.004679 | | 4 1 1 1 | 6 23 3 3 | 18 77 | (+) 9750 | 0.005017 | | 4 1 1 1 | 6 23 3 3 | 18 77 | (-) 9750 | -0.004728 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.004861 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.005530 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.005052 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.004997 | | 4 1 1 1 | 3 24 2 3 | 9 78 | (+) 9789 | -0.005379 | | 4 1 1 1 | 3 24 2 3 | 9 78 | (-) 9789 | 0.006001 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.015233 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.010871 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.013325 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.010199 | | 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.008114 | | 4 1 1 1 | 4 25 2 3 | 10 79 | (-) 9838 | 0.005199 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.017404 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.012318 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.014770 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.005986 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.006706 | | 3 1 2 1 | 15 15 1 2 | 33 42 | (+) 8085 | 0.005016 | | 3 1 2 1 | 15 15 1 2 | 33 42 | (-) 8085 | -0.004728 | | 3 1 2 1 | 6 16 1 2 | 24 43 | (+) 8124 | -0.005381 | | 3 1 2 1 | 6 16 1 2 | 24 43 | (-) 8124 | 0.006002 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.011768 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.009881 | | 3 1 2 1 | 7 17 1 2 | 25 44 | (-) 8173 | 0.005984 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.015232 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.005988 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.010873 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.012812 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.013327 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.004610 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.006356 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.004507 | | 3 1 2 1 | 4 23 1 3 | 22 77 | (+) 9754 | -0.004817 | | 3 1 2 1 | 4 23 1 3 | 22 77 | (-) 9754 | 0.004804 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (+) 9755 | 0.005701 | | 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | -0.006095 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.005586 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.011801 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.014738 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.009441 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.006323 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.005837 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.008346 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.011709 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.004986 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.011767 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.009882 | | 3 1 2 1 | 7 25 1 3 | 25 79 | (-) 9853 | 0.005982 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.004610 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.006355 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.004506 | | 2 1 3 1 | 4 15 1 2 | 37 42 | (+) 8089 | -0.004816 | | 2 1 3 1 | 4 15 1 2 | 37 42 | (-) 8089 | 0.004803 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (+) 8090 | 0.005701 | | 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | -0.006095 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.005591 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.011803 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.014742 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.009438 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.006321 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.005836 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.008347 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.011711 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.004986 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.009691 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.010199 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | -0.008627 | | 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.008113 | | 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | -0.005605 | | 2 1 3 1 | 7 17 1 2 | 40 44 | (-) 8188 | 0.005200 | | 2 1 3 1 | 2 19 1 2 | 35 46 | (-) 8279 | -0.004588 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.006707 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.009321 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.010142 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.006237 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.006947 | | 2 1 3 1 | 14 23 1 3 | 47 77 | (+) 9779 | 0.007046 | | 2 1 3 1 | 14 23 1 3 | 47 77 | (-) 9779 | -0.007228 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | -0.008722 | | 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | 0.010013 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.006598 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.006552 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.004909 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | -0.008108 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | 0.005645 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.004680 | | 2 1 3 1 | 2 27 1 3 | 35 81 | (-) 9959 | -0.004587 | | 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | 0.008628 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.012810 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.009691 | | 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | 0.005603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.004470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4380 % Double Excitation Contribution (+/-): 0.3928 % / 1.1692 % ||T1||/||T2|| : 7.9386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.647037 | | 2 3 | 2 1 | 35 | | -0.249340 | | 3 2 | 1 1 | 19 | | -0.647062 | | 3 2 | 2 1 | 20 | | 0.249368 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.038222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024996 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -123.7240036900652740 Iter. 1: Coupled cluster CCSD energy : -123.7293862728785570 Iter. 2: Coupled cluster CCSD energy : -123.7346245074353277 Iter. 3: Coupled cluster CCSD energy : -123.7342962899139849 Iter. 4: Coupled cluster CCSD energy : -123.7342016939073090 Iter. 5: Coupled cluster CCSD energy : -123.7342141460766385 Iter. 6: Coupled cluster CCSD energy : -123.7342109050867549 Iter. 7: Coupled cluster CCSD energy : -123.7342114696189270 Iter. 8: Coupled cluster CCSD energy : -123.7342116164797119 Iter. 9: Coupled cluster CCSD energy : -123.7342116053330869 Iter. 10: Coupled cluster CCSD energy : -123.7342115977451158 CCSD energy converged to within 0.10D-07 is -123.734211597745 Final 2-norm of the CC vector function: 5.93582435D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.4191087145 Total RSTAR energy: -123.7240036901 Total CCSD energy: -123.7342115977 +--------------------------------------------+ ! 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: 13665 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 0.3022739453 8.2252924624 2 0.3877429425 10.5510221822 3 0.6246072790 16.9964286495 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.431937652438293 @@ 1 2 -123.346468655277505 @@ 1 3 -123.109604318735776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8636 % Double Excitation Contribution : 4.1364 % ||T1||/||T2|| : 4.8141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.970607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.087126 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.092638 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.080345 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.043004 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.045821 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.045821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1132 % Double Excitation Contribution : 3.8868 % ||T1||/||T2|| : 4.9728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.971395 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.058990 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.124903 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.043730 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.044612 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.044612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196075 Printed all double excitations greater than 0.039430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.1271 % Double Excitation Contribution : 27.8729 % ||T1||/||T2|| : 1.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.839028 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.241544 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.256494 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.241544 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.256494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.169855 Printed all double excitations greater than 0.105590 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.2778747575 7.5613567890 2 0.3370022678 9.1702981898 3 0.5663594605 15.4114248809 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.456336840230634 @@ 1 2 -123.397209329905991 @@ 1 3 -123.167852137235684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1782 % Double Excitation Contribution (+/-): 0.1008 % / 0.7209 % ||T1||/||T2|| : 10.9858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.968222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.042459 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.037818 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.022013 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.022013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4310 % Double Excitation Contribution (+/-): 0.0410 % / 0.5280 % ||T1||/||T2|| : 13.2188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.978198 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.038364 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.023408 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.018589 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023403 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.016780 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.016780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1672 % Double Excitation Contribution (+/-): 0.0758 % / 0.7570 % ||T1||/||T2|| : 10.9121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.973844 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.019810 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.047398 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.036217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018252 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2822590204 7.6806586506 2 0.4689267968 12.7601472349 3 0.6888669013 18.7450219208 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.451952577355158 @@ 2 2 -123.265284800916319 @@ 2 3 -123.045344696445838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5862 % Double Excitation Contribution : 5.4138 % ||T1||/||T2|| : 4.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.966525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.099092 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.119392 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.092877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.194511 Printed all double excitations greater than 0.046535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8106 % Double Excitation Contribution : 5.1894 % ||T1||/||T2|| : 4.2744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.960080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.070592 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118916 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.057993 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.051157 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.052020 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.052020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194742 Printed all double excitations greater than 0.045560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4438 % Double Excitation Contribution : 68.5562 % ||T1||/||T2|| : 0.6772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.130723 | | 2 1 | 3 3 | 33 | | 0.534711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.543710 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.249645 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.168501 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.474978 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.192597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.112150 Printed all double excitations greater than 0.165597 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2132272603 5.8022089034 2 0.4045209957 11.0075762347 3 0.6882053061 18.7270190000 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.520984337469926 @@ 2 2 -123.329690602054157 @@ 2 3 -123.046006291631727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4389 % Double Excitation Contribution (+/-): 0.0536 % / 0.5075 % ||T1||/||T2|| : 13.3122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.900141 | | 2 1 | 2 3 | 32 | | -0.424611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026141 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.034098 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1385 % Double Excitation Contribution (+/-): 0.0740 % / 0.7874 % ||T1||/||T2|| : 10.7276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.413797 | | 2 1 | 2 3 | 32 | | 0.897666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024987 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.021547 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.039976 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.036125 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.030176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4302 % Double Excitation Contribution (+/-): 0.2922 % / 79.2775 % ||T1||/||T2|| : 0.5067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.319315 | | 2 1 | 1 2 | 16 | | 0.110152 | | 2 1 | 1 3 | 31 | | 0.099746 | | 2 1 | 3 3 | 33 | | -0.256660 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.664127 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.188421 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.197370 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.490402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.090400 Printed all double excitations greater than 0.178404 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2822590204 7.6806586506 2 0.4689267968 12.7601472349 3 0.6888669013 18.7450219208 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.451952577355158 @@ 3 2 -123.265284800916319 @@ 3 3 -123.045344696445866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5862 % Double Excitation Contribution : 5.4138 % ||T1||/||T2|| : 4.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.966525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.099092 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.119392 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.092877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.194511 Printed all double excitations greater than 0.046535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8106 % Double Excitation Contribution : 5.1894 % ||T1||/||T2|| : 4.2744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.960080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.070592 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118916 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.057993 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.051157 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.052020 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.052020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194742 Printed all double excitations greater than 0.045560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4438 % Double Excitation Contribution : 68.5562 % ||T1||/||T2|| : 0.6772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.130723 | | 3 1 | 3 3 | 33 | | 0.534711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.543710 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.249645 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.168501 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.474978 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.192597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.112150 Printed all double excitations greater than 0.165597 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.2132272603 5.8022089034 2 0.4045209957 11.0075762347 3 0.6882053061 18.7270190000 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.520984337469926 @@ 3 2 -123.329690602054171 @@ 3 3 -123.046006291631727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4389 % Double Excitation Contribution (+/-): 0.0536 % / 0.5075 % ||T1||/||T2|| : 13.3122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.900141 | | 3 1 | 2 3 | 32 | | -0.424611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.026141 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.034098 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1385 % Double Excitation Contribution (+/-): 0.0740 % / 0.7874 % ||T1||/||T2|| : 10.7276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.413797 | | 3 1 | 2 3 | 32 | | 0.897666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024987 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.021547 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.039976 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.036125 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.030176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4302 % Double Excitation Contribution (+/-): 0.2922 % / 79.2775 % ||T1||/||T2|| : 0.5067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.319315 | | 3 1 | 1 2 | 16 | | 0.110152 | | 3 1 | 1 3 | 31 | | 0.099746 | | 3 1 | 3 3 | 33 | | -0.256660 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.664127 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.188421 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.197370 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.490402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.090400 Printed all double excitations greater than 0.178404 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.5536340880 15.0651498798 2 0.6743148414 18.3490402284 3 0.7491221026 20.3846493544 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.180577509764348 @@ 4 2 -123.059896756321791 @@ 4 3 -122.985089495131987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.1436 % Double Excitation Contribution : 40.8564 % ||T1||/||T2|| : 1.2032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.764481 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.430080 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.299174 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.299174 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.162291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.153810 Printed all double excitations greater than 0.127838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8741 % Double Excitation Contribution : 60.1259 % ||T1||/||T2|| : 0.8144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.135569 | | 3 2 | 1 1 | 19 | | 0.135569 | | 4 1 | 1 3 | 13 | | 0.597301 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.595353 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.312124 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.312124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.126292 Printed all double excitations greater than 0.155082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9701 % Double Excitation Contribution : 87.0299 % ||T1||/||T2|| : 0.3860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.250192 | | 3 2 | 1 1 | 19 | | 0.250192 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.645021 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.645021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.072028 Printed all double excitations greater than 0.186580 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.5710565889 15.5392402466 2 0.6037978650 16.4301756894 3 0.7518526392 20.4589510348 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.163155008830998 @@ 4 2 -123.130413732754121 @@ 4 3 -122.982358958535698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1421 % Double Excitation Contribution (+/-): 0.0667 % / 0.7912 % ||T1||/||T2|| : 10.7503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.991510 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.022001 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.022001 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.035941 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.038490 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.034809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8778 % Double Excitation Contribution (+/-): 0.3043 % / 89.8179 % ||T1||/||T2|| : 0.3311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.202258 | | 2 3 | 2 1 | 35 | | 0.088643 | | 3 2 | 1 1 | 19 | | 0.202258 | | 3 2 | 2 1 | 20 | | -0.088643 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.693842 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.432821 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.432821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.062858 Printed all double excitations greater than 0.189865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1997 % Double Excitation Contribution (+/-): 0.3435 % / 34.4568 % ||T1||/||T2|| : 1.3688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.538019 | | 3 2 | 1 1 | 19 | | 0.538018 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.401677 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.401679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.161493 Printed all double excitations greater than 0.117984 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -123.7342115977451158 Iter. 1: Coupled cluster CC3 energy : -123.7419251637441704 Iter. 2: Coupled cluster CC3 energy : -123.7420021626662248 Iter. 3: Coupled cluster CC3 energy : -123.7422323594339701 Iter. 4: Coupled cluster CC3 energy : -123.7422621095989115 Iter. 5: Coupled cluster CC3 energy : -123.7422549947864496 Iter. 6: Coupled cluster CC3 energy : -123.7422554355065358 Iter. 7: Coupled cluster CC3 energy : -123.7422555071339048 Iter. 8: Coupled cluster CC3 energy : -123.7422554537970285 Iter. 9: Coupled cluster CC3 energy : -123.7422554576090192 CC3 energy converged to within 0.10D-07 is -123.742255457609 Final 2-norm of the CC vector function: 3.06986888D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.4191087145 Total RSTAR energy: -123.7342115977 Total CC3 energy: -123.7422554576 +--------------------------------------------+ ! 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: 13665 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= 0.624607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3003748302 8.1736149126 2 0.3864281403 10.5152445962 3 0.6011377699 16.3577908201 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.441880627370281 @@ 1 2 -123.355827317272173 @@ 1 3 -123.141117687699833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1643 % Double Excitation Contribution : 4.8357 % ||T1||/||T2|| : 4.4362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.966917 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.098299 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097531 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.084551 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.047119 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.052160 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.052160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195104 Printed all double excitations greater than 0.043980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7424 % Double Excitation Contribution : 4.2576 % ||T1||/||T2|| : 4.7421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.969966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.061791 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.128810 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044812 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.047988 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.047988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195696 Printed all double excitations greater than 0.041268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4917 % Double Excitation Contribution : 68.5083 % ||T1||/||T2|| : 0.6780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.542204 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.384451 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.416852 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.384451 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.416852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.112235 Printed all double excitations greater than 0.165540 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= 0.601138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300405 8.174436 2 0.386443 10.515653 3 0.601355 16.363705 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= 0.601355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300405 8.174431 2 0.386443 10.515650 3 0.601353 16.363660 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.140901990690125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1702 % Double Excitation Contribution : 4.8298 % ||T1||/||T2|| : 4.4390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.966949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.098186 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097482 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.084534 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.047089 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.052116 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.052116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195110 Printed all double excitations greater than 0.043954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7448 % Double Excitation Contribution : 4.2552 % ||T1||/||T2|| : 4.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.969975 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.061770 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.128775 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044809 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.047980 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.047980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6913 % Double Excitation Contribution : 68.3087 % ||T1||/||T2|| : 0.6811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.544029 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.383775 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.416338 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.383775 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.416338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.112590 Printed all double excitations greater than 0.165298 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= 0.386443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300652 8.181149 2 0.386579 10.519340 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= 0.386579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300652 8.181146 2 0.386579 10.519339 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.355676860959306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2249 % Double Excitation Contribution : 4.7751 % ||T1||/||T2|| : 4.4656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.967246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.097213 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097047 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.084224 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046797 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.051695 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.051695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195166 Printed all double excitations greater than 0.043704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7695 % Double Excitation Contribution : 4.2305 % ||T1||/||T2|| : 4.7579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.970071 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.061527 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.128460 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | -0.044760 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.047843 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.047843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195724 Printed all double excitations greater than 0.041136 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.300743 8.183623 Converged root to diff. -0.000091 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.441512847492035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2437 % Double Excitation Contribution : 4.7563 % ||T1||/||T2|| : 4.4749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.967347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.096872 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.096893 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.084129 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.046693 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.051548 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.051548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195186 Printed all double excitations greater than 0.043618 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.566359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2764962945 7.5238469029 2 0.3373209028 9.1789686878 3 0.5656623036 15.3924542759 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.465759163087398 @@ 1 2 -123.404934554821054 @@ 1 3 -123.176593154026818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0516 % Double Excitation Contribution (+/-): 0.1196 % / 0.8288 % ||T1||/||T2|| : 10.2199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.968033 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045265 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039782 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024932 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3573 % Double Excitation Contribution (+/-): 0.0487 % / 0.5939 % ||T1||/||T2|| : 12.4340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041103 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.024054 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019572 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023257 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.018436 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.018436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.016033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0263 % Double Excitation Contribution (+/-): 0.0885 % / 0.8852 % ||T1||/||T2|| : 10.0847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.973959 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.022848 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.051565 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.037403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019735 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= 0.565662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276497 7.523855 2 0.337321 9.178968 3 0.565662 15.392459 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.176592984682202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0516 % Double Excitation Contribution (+/-): 0.1196 % / 0.8288 % ||T1||/||T2|| : 10.2199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.968033 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045265 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039782 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024932 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3573 % Double Excitation Contribution (+/-): 0.0487 % / 0.5940 % ||T1||/||T2|| : 12.4340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041103 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.024054 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019572 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023257 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.018436 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.018436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.016033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0263 % Double Excitation Contribution (+/-): 0.0885 % / 0.8852 % ||T1||/||T2|| : 10.0847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.973959 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.022848 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.051565 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.037403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019735 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= 0.337321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276721 7.529966 2 0.337376 9.180457 Converged root to diff. -0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.404879843618502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0605 % Double Excitation Contribution (+/-): 0.1184 % / 0.8210 % ||T1||/||T2|| : 10.2684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.968052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045014 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039630 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024740 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3624 % Double Excitation Contribution (+/-): 0.0482 % / 0.5895 % ||T1||/||T2|| : 12.4831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.979242 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.040878 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.024013 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.019505 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.023267 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.018343 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.018343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015971 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276776 7.531454 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.465479619871459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0624 % Double Excitation Contribution (+/-): 0.1182 % / 0.8194 % ||T1||/||T2|| : 10.2787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.968059 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.044962 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039602 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024704 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019366 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.688867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2808430574 7.6421283380 2 0.4672952718 12.7157511798 3 0.6511108722 17.7176281060 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.461412400193581 @@ 2 2 -123.274960185831247 @@ 2 3 -123.091144585436183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9084 % Double Excitation Contribution : 6.0916 % ||T1||/||T2|| : 3.9263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.963045 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.110521 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.124589 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.193813 Printed all double excitations greater than 0.049362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8329 % Double Excitation Contribution : 6.1671 % ||T1||/||T2|| : 3.9006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.955352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.085018 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.132483 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.066296 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.053530 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.054051 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.054051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193735 Printed all double excitations greater than 0.049667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4141 % Double Excitation Contribution : 86.5859 % ||T1||/||T2|| : 0.3936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.124422 | | 2 1 | 1 3 | 31 | | 0.074484 | | 2 1 | 3 3 | 33 | | 0.332070 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.666153 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.560015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.073251 Printed all double excitations greater than 0.186103 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= 0.651111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280881 7.643153 2 0.467345 12.717117 3 0.651644 17.732127 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= 0.651644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280880 7.643140 2 0.467345 12.717100 3 0.651636 17.731926 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.090619140559184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9178 % Double Excitation Contribution : 6.0822 % ||T1||/||T2|| : 3.9295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.963095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.110339 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.124518 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.193822 Printed all double excitations greater than 0.049324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8447 % Double Excitation Contribution : 6.1553 % ||T1||/||T2|| : 3.9046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.955414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084764 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.132319 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.066246 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.053527 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.054034 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.054034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193747 Printed all double excitations greater than 0.049620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5443 % Double Excitation Contribution : 86.4557 % ||T1||/||T2|| : 0.3958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.124528 | | 2 1 | 1 3 | 31 | | 0.074408 | | 2 1 | 3 3 | 33 | | 0.333972 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.665007 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.559809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.073605 Printed all double excitations greater than 0.185963 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= 0.467345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281051 7.647780 2 0.467566 12.723108 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= 0.467566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281051 7.647775 2 0.467565 12.723101 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 -123.274690077638553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9615 % Double Excitation Contribution : 6.0385 % ||T1||/||T2|| : 3.9447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.963331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.109529 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.124175 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.193867 Printed all double excitations greater than 0.049147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9087 % Double Excitation Contribution : 6.0913 % ||T1||/||T2|| : 3.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 32 | | 0.955741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083574 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.131444 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.065825 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.053411 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | -0.053953 | | 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.053953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193813 Printed all double excitations greater than 0.049361 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281208 7.652053 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281208 7.652050 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 -123.461047802316131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9990 % Double Excitation Contribution : 6.0010 % ||T1||/||T2|| : 3.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.963536 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.108830 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.123895 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.193906 Printed all double excitations greater than 0.048994 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.688205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2131218145 5.7993395776 2 0.4039808509 10.9928781462 3 0.6448542221 17.5473759958 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.529133643119295 @@ 2 2 -123.338274606750559 @@ 2 3 -123.097401235551587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3657 % Double Excitation Contribution (+/-): 0.0613 % / 0.5730 % ||T1||/||T2|| : 12.5158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.900774 | | 2 1 | 2 3 | 32 | | -0.422353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029130 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035472 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0158 % Double Excitation Contribution (+/-): 0.0872 % / 0.8970 % ||T1||/||T2|| : 10.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.412508 | | 2 1 | 2 3 | 32 | | 0.897573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026331 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022110 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.044386 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037496 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.031683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9677 % Double Excitation Contribution (+/-): 0.3271 % / 89.7052 % ||T1||/||T2|| : 0.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.255553 | | 2 1 | 1 3 | 31 | | 0.088946 | | 2 1 | 2 3 | 32 | | -0.078706 | | 2 1 | 3 3 | 33 | | -0.114155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.744135 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.193041 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.516753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.063143 Printed all double excitations greater than 0.189771 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= 0.644854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213141 5.799869 2 0.404012 10.993722 3 0.645534 17.565861 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= 0.645534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213141 5.799861 2 0.404012 10.993717 3 0.645524 17.565599 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.096731551535740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3662 % Double Excitation Contribution (+/-): 0.0613 % / 0.5725 % ||T1||/||T2|| : 12.5208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.900770 | | 2 1 | 2 3 | 32 | | -0.422367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029076 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035468 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0173 % Double Excitation Contribution (+/-): 0.0870 % / 0.8957 % ||T1||/||T2|| : 10.0381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.412485 | | 2 1 | 2 3 | 32 | | 0.897594 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026303 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022107 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.044337 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037486 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.031667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0550 % Double Excitation Contribution (+/-): 0.3266 % / 89.6183 % ||T1||/||T2|| : 0.3344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.256427 | | 2 1 | 1 3 | 31 | | 0.089121 | | 2 1 | 2 3 | 32 | | -0.078822 | | 2 1 | 3 3 | 33 | | -0.115311 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.743104 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.193260 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.517076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.063419 Printed all double excitations greater than 0.189679 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= 0.404012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213299 5.804161 2 0.404177 10.998212 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= 0.404177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213299 5.804160 2 0.404177 10.998210 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.338078649155676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3718 % Double Excitation Contribution (+/-): 0.0608 % / 0.5674 % ||T1||/||T2|| : 12.5771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.900787 | | 2 1 | 2 3 | 32 | | -0.422413 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.028841 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035322 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0263 % Double Excitation Contribution (+/-): 0.0861 % / 0.8876 % ||T1||/||T2|| : 10.0845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.412400 | | 2 1 | 2 3 | 32 | | 0.897689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026144 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022021 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.044072 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037391 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.031593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019736 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213406 5.807065 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213406 5.807064 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 -123.528849787326536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3754 % Double Excitation Contribution (+/-): 0.0605 % / 0.5642 % ||T1||/||T2|| : 12.6133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.900812 | | 2 1 | 2 3 | 32 | | -0.422411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.028675 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035234 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015807 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.688867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2808430574 7.6421283380 2 0.4672952718 12.7157511798 3 0.6511108722 17.7176281060 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.461412400193581 @@ 3 2 -123.274960185831276 @@ 3 3 -123.091144585436197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9084 % Double Excitation Contribution : 6.0916 % ||T1||/||T2|| : 3.9263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.963045 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.110521 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.124589 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.193813 Printed all double excitations greater than 0.049362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8329 % Double Excitation Contribution : 6.1671 % ||T1||/||T2|| : 3.9006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.955352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.085018 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.132483 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.066296 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.053530 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.054051 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.054051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193735 Printed all double excitations greater than 0.049667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4141 % Double Excitation Contribution : 86.5859 % ||T1||/||T2|| : 0.3936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.124422 | | 3 1 | 1 3 | 31 | | 0.074484 | | 3 1 | 3 3 | 33 | | 0.332070 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.666153 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.560015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.073251 Printed all double excitations greater than 0.186103 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= 0.651111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280881 7.643153 2 0.467345 12.717117 3 0.651644 17.732127 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= 0.651644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280880 7.643140 2 0.467345 12.717100 3 0.651636 17.731926 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.090619140559198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9178 % Double Excitation Contribution : 6.0822 % ||T1||/||T2|| : 3.9295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.963095 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.110339 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.124518 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.193822 Printed all double excitations greater than 0.049324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8447 % Double Excitation Contribution : 6.1553 % ||T1||/||T2|| : 3.9046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.955414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084764 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.132319 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.066246 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.053527 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.054034 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.054034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193747 Printed all double excitations greater than 0.049620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5443 % Double Excitation Contribution : 86.4557 % ||T1||/||T2|| : 0.3958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.124528 | | 3 1 | 1 3 | 31 | | 0.074408 | | 3 1 | 3 3 | 33 | | 0.333972 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.665007 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.559809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.073605 Printed all double excitations greater than 0.185963 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= 0.467345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281051 7.647780 2 0.467566 12.723108 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= 0.467566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281051 7.647775 2 0.467565 12.723101 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 -123.274690077638581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9615 % Double Excitation Contribution : 6.0385 % ||T1||/||T2|| : 3.9447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.963331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.109529 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.124175 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.193867 Printed all double excitations greater than 0.049147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9087 % Double Excitation Contribution : 6.0913 % ||T1||/||T2|| : 3.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 32 | | 0.955741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083574 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.131444 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.065825 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.053411 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.053953 | | 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | -0.053953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.193813 Printed all double excitations greater than 0.049361 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281208 7.652053 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.281208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281208 7.652050 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 -123.461047802316131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9990 % Double Excitation Contribution : 6.0010 % ||T1||/||T2|| : 3.9578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.963536 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.108830 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.123895 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.096137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.193906 Printed all double excitations greater than 0.048994 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.688205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2131218145 5.7993395776 2 0.4039808509 10.9928781462 3 0.6448542221 17.5473759958 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.529133643119295 @@ 3 2 -123.338274606750574 @@ 3 3 -123.097401235551601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3657 % Double Excitation Contribution (+/-): 0.0613 % / 0.5730 % ||T1||/||T2|| : 12.5158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.900774 | | 3 1 | 2 3 | 32 | | -0.422353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029130 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035472 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0158 % Double Excitation Contribution (+/-): 0.0872 % / 0.8970 % ||T1||/||T2|| : 10.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.412508 | | 3 1 | 2 3 | 32 | | 0.897573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026331 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022110 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.044386 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037496 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.031683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9677 % Double Excitation Contribution (+/-): 0.3271 % / 89.7052 % ||T1||/||T2|| : 0.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.255553 | | 3 1 | 1 3 | 31 | | 0.088946 | | 3 1 | 2 3 | 32 | | -0.078706 | | 3 1 | 3 3 | 33 | | -0.114155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.744135 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.193041 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.516753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.063143 Printed all double excitations greater than 0.189771 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= 0.644854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213141 5.799869 2 0.404012 10.993722 3 0.645534 17.565861 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= 0.645534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213141 5.799861 2 0.404012 10.993717 3 0.645524 17.565599 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.096731551535740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3662 % Double Excitation Contribution (+/-): 0.0613 % / 0.5725 % ||T1||/||T2|| : 12.5208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.900770 | | 3 1 | 2 3 | 32 | | -0.422367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.029076 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035468 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0173 % Double Excitation Contribution (+/-): 0.0870 % / 0.8957 % ||T1||/||T2|| : 10.0381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.412485 | | 3 1 | 2 3 | 32 | | 0.897594 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026303 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022107 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.044337 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037486 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.031667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.0550 % Double Excitation Contribution (+/-): 0.3266 % / 89.6183 % ||T1||/||T2|| : 0.3344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.256427 | | 3 1 | 1 3 | 31 | | 0.089121 | | 3 1 | 2 3 | 32 | | -0.078822 | | 3 1 | 3 3 | 33 | | -0.115311 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.743104 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.193260 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.517076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.063419 Printed all double excitations greater than 0.189679 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= 0.404012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213299 5.804161 2 0.404177 10.998212 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= 0.404177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213299 5.804160 2 0.404177 10.998210 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.338078649155690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3718 % Double Excitation Contribution (+/-): 0.0608 % / 0.5674 % ||T1||/||T2|| : 12.5771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.900787 | | 3 1 | 2 3 | 32 | | -0.422413 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.028841 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035322 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0263 % Double Excitation Contribution (+/-): 0.0861 % / 0.8876 % ||T1||/||T2|| : 10.0845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.412400 | | 3 1 | 2 3 | 32 | | 0.897689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026144 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022021 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.044072 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037391 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.031593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019736 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213406 5.807065 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213406 5.807064 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 -123.528849787326536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3754 % Double Excitation Contribution (+/-): 0.0605 % / 0.5642 % ||T1||/||T2|| : 12.6133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.900812 | | 3 1 | 2 3 | 32 | | -0.422411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.028675 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.035234 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.025072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015807 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.749122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5341221918 14.5342041749 2 0.6525370722 17.7564369840 3 0.7167074629 19.5026021389 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.208133265852666 @@ 4 2 -123.089718385369423 @@ 4 3 -123.025547994716518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9138 % Double Excitation Contribution : 57.0862 % ||T1||/||T2|| : 0.8670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.648721 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.529586 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.349710 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.349710 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.171745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.131017 Printed all double excitations greater than 0.151111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.6256 % Double Excitation Contribution : 48.3744 % ||T1||/||T2|| : 1.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.702377 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.544271 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.250407 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.250407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.143702 Printed all double excitations greater than 0.139103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6983 % Double Excitation Contribution : 95.3017 % ||T1||/||T2|| : 0.2220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.152174 | | 3 2 | 1 1 | 19 | | 0.152174 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.675730 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.675730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.043351 Printed all double excitations greater than 0.195245 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= 0.716707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534346 14.540302 2 0.652747 17.762140 3 0.717026 19.511276 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= 0.717026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534344 14.540243 2 0.652745 17.762086 3 0.717023 19.511193 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.025232286230889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.0687 % Double Excitation Contribution : 56.9313 % ||T1||/||T2|| : 0.8698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.649928 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.528539 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.349373 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.349373 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.171808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.131253 Printed all double excitations greater than 0.150906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.5137 % Double Excitation Contribution : 48.4863 % ||T1||/||T2|| : 1.0307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.701508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.544658 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.251225 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.251225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.143546 Printed all double excitations greater than 0.139264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7298 % Double Excitation Contribution : 95.2702 % ||T1||/||T2|| : 0.2228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.152683 | | 3 2 | 1 1 | 19 | | 0.152683 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.675614 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.675614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.043496 Printed all double excitations greater than 0.195213 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= 0.652745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534772 14.551882 2 0.653144 17.772958 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= 0.653144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.534769 14.551812 2 0.653142 17.772893 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.089113634700809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.3669 % Double Excitation Contribution : 56.6331 % ||T1||/||T2|| : 0.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.652242 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.526528 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.348717 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.348717 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.171920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.131707 Printed all double excitations greater than 0.150510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.3078 % Double Excitation Contribution : 48.6922 % ||T1||/||T2|| : 1.0265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.699872 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.545335 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.252782 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.252782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.143259 Printed all double excitations greater than 0.139560 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.534769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535505 14.571821 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535500 14.571703 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.206755195582389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.8895 % Double Excitation Contribution : 56.1105 % ||T1||/||T2|| : 0.8844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.656255 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.523052 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.347527 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.347527 | | 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.172028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.132498 Printed all double excitations greater than 0.149814 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.751853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5635515954 15.3350189854 2 0.5704140443 15.5217557194 3 0.7234121905 19.6850470581 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.178703862179631 @@ 4 2 -123.171841413265383 @@ 4 3 -123.018843267099484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6109 % Double Excitation Contribution (+/-): 0.3603 % / 93.0288 % ||T1||/||T2|| : 0.2661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.165207 | | 2 3 | 2 1 | 35 | | 0.072595 | | 3 2 | 1 1 | 19 | | 0.165207 | | 3 2 | 2 1 | 20 | | -0.072595 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.714335 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.433155 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.433155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.051423 Printed all double excitations greater than 0.193276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9966 % Double Excitation Contribution (+/-): 0.0777 % / 0.9257 % ||T1||/||T2|| : 9.9328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.990920 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.026420 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.026420 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.039398 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.039966 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.036067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.6489 % Double Excitation Contribution (+/-): 0.3715 % / 69.9795 % ||T1||/||T2|| : 0.6492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.367670 | | 3 2 | 1 1 | 19 | | 0.367670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.576751 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.576751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.108902 Printed all double excitations greater than 0.167751 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= 0.723412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563895 15.344374 2 0.570423 15.522004 3 0.723676 19.692235 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= 0.723676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563892 15.344292 2 0.570423 15.522002 3 0.723675 19.692189 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.018580797990481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6233 % Double Excitation Contribution (+/-): 0.3596 % / 93.0171 % ||T1||/||T2|| : 0.2663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.165366 | | 2 3 | 2 1 | 35 | | 0.072658 | | 3 2 | 1 1 | 19 | | 0.165366 | | 3 2 | 2 1 | 20 | | -0.072658 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.714060 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.433312 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.433312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.051472 Printed all double excitations greater than 0.193263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9971 % Double Excitation Contribution (+/-): 0.0777 % / 0.9252 % ||T1||/||T2|| : 9.9352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.990921 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.026381 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.026381 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.039394 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.039963 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.036066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.8401 % Double Excitation Contribution (+/-): 0.3712 % / 69.7888 % ||T1||/||T2|| : 0.6522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.368901 | | 3 2 | 1 1 | 19 | | 0.368901 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.575947 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.575947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.109252 Printed all double excitations greater than 0.167523 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= 0.570423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565657 15.392314 2 0.570531 15.524929 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= 0.570531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565656 15.392284 2 0.570531 15.524928 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.171724829957668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7144 % Double Excitation Contribution (+/-): 0.3566 % / 92.9290 % ||T1||/||T2|| : 0.2683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.166455 | | 2 3 | 2 1 | 35 | | 0.073291 | | 3 2 | 1 1 | 19 | | 0.166455 | | 3 2 | 2 1 | 20 | | -0.073291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.712371 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.434096 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.434096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.051824 Printed all double excitations greater than 0.193169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0035 % Double Excitation Contribution (+/-): 0.0771 % / 0.9193 % ||T1||/||T2|| : 9.9676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.990949 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.026285 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.026285 | | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.039197 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.039881 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.036012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019965 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.565656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.565706 15.393635 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.176549758663313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7144 % Double Excitation Contribution (+/-): 0.3566 % / 92.9290 % ||T1||/||T2|| : 0.2683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.166455 | | 2 3 | 2 1 | 35 | | 0.073291 | | 3 2 | 1 1 | 19 | | 0.166455 | | 3 2 | 2 1 | 20 | | -0.073291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.712371 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.434096 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.434096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.051824 Printed all double excitations greater than 0.193169 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.4191087145 Total MP2 energy: -123.7222174015 Total CC2 energy: -123.7240036901 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3031566 | 8.24931 | 66535.191 | 97.48 | | ^1A1 | 2 | 0.3921558 | 10.67110 | 86068.254 | 98.13 | | ^1A1 | 3 | 0.6377684 | 17.35456 | 139973.973 | 97.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2766049 | 7.52680 | 60707.762 | 99.49 | | ^3A1 | 2 | 0.3346985 | 9.10761 | 73457.830 | 99.70 | | ^3A1 | 3 | 0.5658781 | 15.39833 | 124195.884 | 99.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2852704 | 7.76260 | 62609.615 | 96.93 | | ^1B1 | 2 | 0.4717866 | 12.83797 | 103545.179 | 97.65 | | ^1B1 | 3 | 0.7440888 | 20.24769 | 163308.624 | 95.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2110447 | 5.74282 | 46318.950 | 99.68 | | ^3B1 | 2 | 0.4046890 | 11.01215 | 88818.963 | 99.57 | | ^3B1 | 3 | 0.7308794 | 19.88824 | 160409.482 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2852704 | 7.76260 | 62609.615 | 96.93 | | ^1B2 | 2 | 0.4717866 | 12.83797 | 103545.179 | 97.65 | | ^1B2 | 3 | 0.7440888 | 20.24769 | 163308.624 | 95.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2110447 | 5.74282 | 46318.950 | 99.68 | | ^3B2 | 2 | 0.4046890 | 11.01215 | 88818.963 | 99.57 | | ^3B2 | 3 | 0.7308794 | 19.88824 | 160409.482 | 99.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5981258 | 16.27583 | 131273.444 | 95.57 | | ^1A2 | 2 | 0.7895752 | 21.48543 | 173291.722 | 95.34 | | ^1A2 | 3 | 0.7895876 | 21.48577 | 173294.452 | 96.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5720521 | 15.56633 | 125550.920 | 99.65 | | ^3A2 | 2 | 0.7752565 | 21.09580 | 170149.129 | 98.75 | | ^3A2 | 3 | 0.7881488 | 21.44662 | 172978.657 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.4208470495 2 ^1A1 -123.3318478666 3 ^1A1 -123.0862353359 1 ^3A1 -123.4473987733 2 ^3A1 -123.3893051862 3 ^3A1 -123.1581255989 1 ^1B1 -123.4387332900 2 ^1B1 -123.2522171350 3 ^1B1 -122.9799148423 1 ^3B1 -123.5129590217 2 ^3B1 -123.3193147163 3 ^3B1 -122.9931243040 1 ^1B2 -123.4387332900 2 ^1B2 -123.2522171350 3 ^1B2 -122.9799148423 1 ^3B2 -123.5129590217 2 ^3B2 -123.3193147163 3 ^3B2 -122.9931243040 1 ^1A2 -123.1258778657 2 ^1A2 -122.9344284993 3 ^1A2 -122.9344160642 1 ^3A2 -123.1519516007 2 ^3A2 -122.9487472063 3 ^3A2 -122.9358549286 Total SCF energy: -123.4191087145 Total RSTAR energy: -123.7240036901 Total CCSD energy: -123.7342115977 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3022739 | 8.22529 | 66341.462 | 95.86 | | ^1A1 | 2 | 0.3877429 | 10.55102 | 85099.739 | 96.11 | | ^1A1 | 3 | 0.6246073 | 16.99643 | 137085.451 | 72.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2778748 | 7.56136 | 60986.459 | 99.18 | | ^3A1 | 2 | 0.3370023 | 9.17030 | 73963.448 | 99.43 | | ^3A1 | 3 | 0.5663595 | 15.41142 | 124301.533 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2822590 | 7.68066 | 61948.694 | 94.59 | | ^1B1 | 2 | 0.4689268 | 12.76015 | 102917.535 | 94.81 | | ^1B1 | 3 | 0.6888669 | 18.74502 | 151188.808 | 31.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2132273 | 5.80221 | 46797.974 | 99.44 | | ^3B1 | 2 | 0.4045210 | 11.00758 | 88782.096 | 99.14 | | ^3B1 | 3 | 0.6882053 | 18.72702 | 151043.604 | 20.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2822590 | 7.68066 | 61948.694 | 94.59 | | ^1B2 | 2 | 0.4689268 | 12.76015 | 102917.535 | 94.81 | | ^1B2 | 3 | 0.6888669 | 18.74502 | 151188.808 | 31.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2132273 | 5.80221 | 46797.974 | 99.44 | | ^3B2 | 2 | 0.4045210 | 11.00758 | 88782.096 | 99.14 | | ^3B2 | 3 | 0.6882053 | 18.72702 | 151043.604 | 20.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5536341 | 15.06515 | 121508.636 | 59.14 | | ^1A2 | 2 | 0.6743148 | 18.34904 | 147995.000 | 39.87 | | ^1A2 | 3 | 0.7491221 | 20.38465 | 164413.296 | 12.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5710566 | 15.53924 | 125332.433 | 99.14 | | ^3A2 | 2 | 0.6037979 | 16.43018 | 132518.313 | 9.88 | | ^3A2 | 3 | 0.7518526 | 20.45895 | 165012.579 | 65.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.4319376524 2 ^1A1 -123.3464686553 3 ^1A1 -123.1096043187 1 ^3A1 -123.4563368402 2 ^3A1 -123.3972093299 3 ^3A1 -123.1678521372 1 ^1B1 -123.4519525774 2 ^1B1 -123.2652848009 3 ^1B1 -123.0453446964 1 ^3B1 -123.5209843375 2 ^3B1 -123.3296906021 3 ^3B1 -123.0460062916 1 ^1B2 -123.4519525774 2 ^1B2 -123.2652848009 3 ^1B2 -123.0453446964 1 ^3B2 -123.5209843375 2 ^3B2 -123.3296906021 3 ^3B2 -123.0460062916 1 ^1A2 -123.1805775098 2 ^1A2 -123.0598967563 3 ^1A2 -122.9850894951 1 ^3A2 -123.1631550088 2 ^3A2 -123.1304137328 3 ^3A2 -122.9823589585 Total SCF energy: -123.4191087145 Total RSTAR energy: -123.7342115977 Total CC3 energy: -123.7422554576 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3007426 | 8.18362 | 66005.373 | 95.24 | | ^1A1 | 2 | 0.3865786 | 10.51934 | 84844.194 | 95.77 | | ^1A1 | 3 | 0.6013535 | 16.36366 | 131981.829 | 31.69 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2767758 | 7.53145 | 60745.274 | 99.06 | | ^3A1 | 2 | 0.3373756 | 9.18046 | 74045.388 | 99.36 | | ^3A1 | 3 | 0.5656625 | 15.39246 | 124148.562 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2812077 | 7.65205 | 61717.946 | 94.00 | | ^1B1 | 2 | 0.4675654 | 12.72310 | 102618.738 | 93.91 | | ^1B1 | 3 | 0.6516363 | 17.73193 | 143017.639 | 13.54 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2134057 | 5.80706 | 46837.130 | 99.38 | | ^3B1 | 2 | 0.4041768 | 10.99821 | 88706.555 | 99.03 | | ^3B1 | 3 | 0.6455239 | 17.56560 | 141676.120 | 10.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2812077 | 7.65205 | 61717.946 | 94.00 | | ^1B2 | 2 | 0.4675654 | 12.72310 | 102618.738 | 93.91 | | ^1B2 | 3 | 0.6516363 | 17.73193 | 143017.639 | 13.54 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2134057 | 5.80706 | 46837.130 | 99.38 | | ^3B2 | 2 | 0.4041768 | 10.99821 | 88706.555 | 99.03 | | ^3B2 | 3 | 0.6455239 | 17.56560 | 141676.120 | 10.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5355003 | 14.57170 | 117528.722 | 43.89 | | ^1A2 | 2 | 0.6531418 | 17.77289 | 143348.059 | 51.31 | | ^1A2 | 3 | 0.7170232 | 19.51119 | 157368.395 | 4.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5657057 | 15.39364 | 124158.049 | 6.71 | | ^3A2 | 2 | 0.5705306 | 15.52493 | 125216.998 | 99.00 | | ^3A2 | 3 | 0.7236747 | 19.69219 | 158828.228 | 29.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.4415128475 2 ^1A1 -123.3556768610 3 ^1A1 -123.1409019907 1 ^3A1 -123.4654796199 2 ^3A1 -123.4048798436 3 ^3A1 -123.1765929847 1 ^1B1 -123.4610478023 2 ^1B1 -123.2746900776 3 ^1B1 -123.0906191406 1 ^3B1 -123.5288497873 2 ^3B1 -123.3380786492 3 ^3B1 -123.0967315515 1 ^1B2 -123.4610478023 2 ^1B2 -123.2746900776 3 ^1B2 -123.0906191406 1 ^3B2 -123.5288497873 2 ^3B2 -123.3380786492 3 ^3B2 -123.0967315515 1 ^1A2 -123.2067551956 2 ^1A2 -123.0891136347 3 ^1A2 -123.0252322862 1 ^3A2 -123.1765497587 2 ^3A2 -123.1717248300 3 ^3A2 -123.0185807980 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11491.004 1218.419 Date and time (Linux) : Wed Oct 9 16:34:11 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 11 minutes 32 seconds Total wall time used in DALTON: 20 minutes 19 seconds Date and time (Linux) : Wed Oct 9 16:34:11 2019 Host name : nazare062.cluster