************************************************************************ *************** 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 14:41:10 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.100 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/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 ---------------------------- 8 : 0.00000000 0.00000000 0.47151420 Isotope 1 6 : 0.00000000 0.00000000 -0.62848580 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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 ---------------------------------------------------------------------- C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f] O 1 8.0000 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6284857982 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4715142018 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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: O C 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.323120 0.000000 1.000000 0.000000 IC 2.323120 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 217543.21 MHz ( 7.256460 cm-1) @ Nuclear repulsion energy : 43.636363636364 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C pz 7 6 C pz 10 7 C pz 13 8 C dxx 14 9 C dyy 17 10 C dzz 19 11 C dxx 20 12 C dyy 23 13 C dzz 25 14 C fxxz 28 15 C fyyz 33 16 C fzzz 35 17 O s 36 18 O s 37 19 O s 38 20 O s 39 21 O pz 42 22 O pz 45 23 O pz 48 24 O dxx 49 25 O dyy 52 26 O dzz 54 27 O dxx 55 28 O dyy 58 29 O dzz 60 30 O fxxz 63 31 O fyyz 68 32 O fzzz 70 Symmetry B1 ( 2) 33 C px 5 34 C px 8 35 C px 11 36 C dxz 16 37 C dxz 22 38 C fxxx 26 39 C fxyy 29 40 C fxzz 31 41 O px 40 42 O px 43 43 O px 46 44 O dxz 51 45 O dxz 57 46 O fxxx 61 47 O fxyy 64 48 O fxzz 66 Symmetry B2 ( 3) 49 C py 6 50 C py 9 51 C py 12 52 C dyz 18 53 C dyz 24 54 C fxxy 27 55 C fyyy 32 56 C fyzz 34 57 O py 41 58 O py 44 59 O py 47 60 O dyz 53 61 O dyz 59 62 O fxxy 62 63 O fyyy 67 64 O fyzz 69 Symmetry A2 ( 4) 65 C dxy 15 66 C dxy 21 67 C fxyz 30 68 O dxy 50 69 O dxy 56 70 O 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 0.00119882 0.00304711 0.01016406 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 0.58 seconds Total CPU time used in HERMIT: 0.62 seconds Total wall time used in HERMIT: 0.16 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 -20.724711 -11.459745 -1.719391 -0.780203 -0.283664 -0.037186 Huckel EWMO eigenvalues for symmetry : 2 -0.865527 -0.157573 Huckel EWMO eigenvalues for symmetry : 3 -0.865527 -0.157573 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:41:10 2019 Host name : nazare064.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 -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 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -108.352246419 6.62D+00 -1.08D+02 5 1 1 0 Virial theorem: -V/T = 1.922489 @ MULPOP C -0.11; O 0.11; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -109.536355308 2.24D+00 -1.18D+00 5 1 1 0 Virial theorem: -V/T = 1.869050 @ MULPOP C -0.99; O 0.99; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -109.660374922 3.00D-01 -1.24D-01 5 1 1 0 Virial theorem: -V/T = 1.896322 @ MULPOP C -1.08; O 1.08; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -109.667200002 8.85D-02 -6.83D-03 5 1 1 0 Virial theorem: -V/T = 1.895875 @ MULPOP C -1.09; O 1.09; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -109.667803162 2.21D-02 -6.03D-04 5 1 1 0 Virial theorem: -V/T = 1.896036 @ MULPOP C -1.12; O 1.12; ----------------------------------------------------------------------------- @ 6 -109.667842302 3.44D-03 -3.91D-05 5 1 1 0 Virial theorem: -V/T = 1.896015 @ MULPOP C -1.12; O 1.12; ----------------------------------------------------------------------------- @ 7 -109.667843173 5.23D-04 -8.71D-07 5 1 1 0 Virial theorem: -V/T = 1.896030 @ MULPOP C -1.12; O 1.12; ----------------------------------------------------------------------------- @ 8 -109.667843193 4.78D-05 -2.01D-08 5 1 1 0 Virial theorem: -V/T = 1.896026 @ MULPOP C -1.12; O 1.12; ----------------------------------------------------------------------------- @ 9 -109.667843193 7.84D-06 -2.13D-10 5 1 1 0 Virial theorem: -V/T = 1.896026 @ MULPOP C -1.12; O 1.12; ----------------------------------------------------------------------------- @ 10 -109.667843193 1.31D-06 -6.14D-12 5 1 1 0 Virial theorem: -V/T = 1.896026 @ MULPOP C -1.12; O 1.12; ----------------------------------------------------------------------------- @ 11 -109.667843193 2.80D-07 -2.27D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -109.667843192917 2.80D-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 -20.72833011 -11.41920794 -1.60789032 -0.74485053 -0.45960993 0.25698775 0.36818332 0.69815782 0.82328828 1.03740646 1.27407816 1.57940633 1.94007211 2.26360509 2.81875911 2.92645010 3.18099108 3.28541098 3.54702117 3.69531481 4.70862165 6.32440958 6.63555663 6.99956153 7.52340356 2 B1 -1.07707589 0.25143580 0.52495708 0.84386185 1.38069522 1.56383394 2.73764459 2.94220403 3.41385185 3.66923290 4.62808125 5.85738579 5.86510091 7.01545214 9.02295953 10.30220852 3 B2 -1.07707589 0.25143580 0.52495708 0.84386185 1.38069522 1.56383394 2.73764459 2.94220403 3.41385185 3.66923290 4.62808125 5.85738579 5.86510091 7.01545214 9.02295953 10.30220852 4 A2 0.82328828 1.94007211 3.18099108 3.69531481 6.63555663 7.52340356 E(LUMO) : 0.25143580 au (symmetry 2) - E(HOMO) : -0.45960993 au (symmetry 1) ------------------------------------------ gap : 0.71104572 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.398 0.080 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -109.667843192917 @ Nuclear repulsion: 43.636363636364 @ Electronic energy: -153.304206829281 @ Final gradient norm: 0.000000280015 Date and time (Linux) : Wed Oct 9 14:41:11 2019 Host name : nazare064.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s -0.0042 -0.9684 0.0748 0.0586 -0.0262 -0.1018 0.0223 2 C :s 0.0084 0.0662 -0.7821 -0.4470 -0.6400 -0.2556 -0.1655 3 C :s 0.0078 -0.0013 0.1171 0.1385 0.0042 0.3892 -0.2347 4 C :s -0.0041 -0.0203 0.2617 0.2367 -0.2932 -3.7358 1.8968 5 C :pz -0.0045 -0.0988 -0.6595 -0.7855 0.7615 -0.2368 0.4234 6 C :pz 0.0278 0.1204 0.0851 0.2732 -0.2167 -0.0439 0.1913 7 C :pz 0.0020 0.0342 0.1955 0.2447 -0.0889 -1.4873 -1.8150 8 C :dxx -0.0025 -0.0025 -0.0003 -0.0028 0.0025 0.0598 -0.0792 9 C :dyy -0.0025 -0.0025 -0.0003 -0.0028 0.0025 0.0598 -0.0792 10 C :dzz -0.0007 -0.0131 -0.0463 -0.0440 0.0221 0.0469 -0.0801 11 C :dxx 0.0029 0.0038 -0.0365 -0.0272 0.0187 0.3140 -0.4521 12 C :dyy 0.0029 0.0038 -0.0365 -0.0272 0.0187 0.3140 -0.4521 13 C :dzz 0.0056 0.0098 -0.0464 -0.0027 0.0186 0.2001 -0.7272 14 C :fxxz -0.0034 -0.0071 0.0081 -0.0049 0.0089 0.0046 -0.0249 15 C :fyyz -0.0034 -0.0071 0.0081 -0.0049 0.0089 0.0046 -0.0249 16 C :fzzz -0.0024 -0.0080 0.0017 -0.0078 0.0093 -0.0113 -0.0538 17 O :s -0.9891 0.0499 0.0703 0.0564 -0.0162 0.0216 -0.0595 18 O :s 0.0211 0.0259 -0.8281 0.2811 0.2590 0.2840 -0.0467 19 O :s -0.0168 -0.0050 0.0723 0.0316 -0.0099 -0.2380 -0.0331 20 O :s -0.0279 -0.0654 0.6164 0.4660 -0.0255 3.4427 1.4714 21 O :pz 0.0391 0.0600 0.3859 1.1384 -0.0809 0.2150 -0.1267 22 O :pz -0.0384 -0.0243 -0.0725 -0.1462 0.0462 -0.0383 0.4526 23 O :pz -0.0084 -0.0102 -0.2495 -0.2654 0.1197 0.0836 0.6776 24 O :dxx 0.0004 0.0021 0.0014 0.0076 -0.0047 -0.0230 -0.0018 25 O :dyy 0.0004 0.0021 0.0014 0.0076 -0.0047 -0.0230 -0.0018 26 O :dzz -0.0045 -0.0091 -0.0161 -0.0211 0.0139 -0.0217 -0.0035 27 O :dxx -0.0016 -0.0031 0.0065 0.0011 0.0021 -0.2072 -0.0216 28 O :dyy -0.0016 -0.0031 0.0065 0.0011 0.0021 -0.2072 -0.0216 29 O :dzz 0.0002 -0.0045 -0.0146 -0.0065 0.0103 -0.2202 -0.1683 30 O :fxxz 0.0010 -0.0035 -0.0034 -0.0056 0.0059 0.0040 -0.0139 31 O :fyyz 0.0010 -0.0035 -0.0034 -0.0056 0.0059 0.0040 -0.0139 Orbital 8 9 10 11 12 13 14 1 C :s 0.1654 0.0000 0.2015 -0.3331 -0.2549 -0.0000 -0.1685 2 C :s 0.9438 0.0000 1.0463 -1.9405 -0.8257 -0.0000 -0.1344 3 C :s 0.8888 0.0000 -1.6354 0.6125 -2.8124 -0.0000 -6.5918 4 C :s -1.8258 -0.0000 3.0643 -2.1624 0.1968 0.0000 0.5802 5 C :pz 0.6100 -0.0000 0.1744 0.2836 -1.8379 0.0000 -0.2655 6 C :pz -2.6193 -0.0000 -0.1476 1.0664 3.6459 -0.0000 1.9597 7 C :pz -1.0011 -0.0000 1.8371 0.6869 -0.1518 0.0000 0.2574 8 C :dxx 0.0464 -0.0097 -0.1253 0.2238 -0.1508 0.0476 -0.2561 9 C :dyy 0.0464 0.0097 -0.1253 0.2238 -0.1508 -0.0476 -0.2561 10 C :dzz -0.1210 0.0000 0.0065 0.3281 -0.0614 0.0000 0.2308 11 C :dxx 0.4255 -0.5326 -0.8113 1.1057 -1.7996 0.4578 -1.6818 12 C :dyy 0.4255 0.5326 -0.8113 1.1057 -1.7996 -0.4578 -1.6818 13 C :dzz -0.0875 -0.0000 0.5296 2.1402 -0.0869 0.0000 -0.1505 14 C :fxxz 0.1331 -0.0573 0.0105 0.0049 -0.1792 0.1137 -0.0736 15 C :fyyz 0.1331 0.0573 0.0105 0.0049 -0.1792 -0.1137 -0.0736 16 C :fzzz 0.0611 -0.0000 0.1352 0.0820 -0.0850 0.0000 0.1840 17 O :s 0.1488 0.0000 -0.0269 -0.0716 -0.6088 0.0000 -0.2653 18 O :s 0.3968 -0.0000 0.3241 -0.2322 -2.3787 0.0000 -1.0684 19 O :s 0.3360 0.0000 0.3137 -0.4992 -1.5359 -0.0000 -1.5028 20 O :s -0.0655 -0.0000 -4.7364 -1.7216 12.9514 -0.0000 10.0859 21 O :pz -0.3561 0.0000 0.0505 -0.0718 0.0282 0.0000 -0.8155 22 O :pz -0.3921 -0.0000 -0.8129 -1.1400 -1.4680 -0.0000 -1.3903 23 O :pz 2.9502 0.0000 -1.4919 -0.3083 -3.5645 -0.0000 -4.4769 24 O :dxx 0.0035 -0.0164 0.0345 -0.0485 -0.0898 -0.0057 -0.1183 25 O :dyy 0.0035 0.0164 0.0345 -0.0485 -0.0898 0.0057 -0.1183 26 O :dzz 0.0208 0.0000 0.0606 0.0252 -0.0453 0.0000 -0.0144 27 O :dxx 0.1645 0.0648 0.2938 -0.3626 -1.1575 -0.7615 -1.3686 28 O :dyy 0.1645 -0.0648 0.2938 -0.3626 -1.1575 0.7615 -1.3686 29 O :dzz -0.2009 0.0000 0.7109 0.0065 -0.9376 0.0000 1.1480 30 O :fxxz 0.0473 -0.0102 0.0134 0.0645 0.0491 0.0547 -0.0432 31 O :fyyz 0.0473 0.0102 0.0134 0.0645 0.0491 -0.0547 -0.0432 32 O :fzzz 0.0849 0.0000 -0.0056 0.0015 0.0022 -0.0000 -0.2061 Orbital 15 1 C :s -0.3786 2 C :s -1.1504 3 C :s 2.4496 4 C :s -1.3142 5 C :pz 0.2975 6 C :pz 1.2867 7 C :pz -1.4343 8 C :dxx -0.0265 9 C :dyy -0.0265 10 C :dzz 0.2633 11 C :dxx -0.0634 12 C :dyy -0.0634 13 C :dzz -0.8928 14 C :fxxz -0.2242 15 C :fyyz -0.2242 16 C :fzzz -0.4387 17 O :s 0.1272 18 O :s 1.1660 19 O :s -1.4632 20 O :s 7.3074 21 O :pz -0.8502 22 O :pz 3.4843 23 O :pz -0.0673 24 O :dxx -0.1323 25 O :dyy -0.1323 26 O :dzz -0.1653 27 O :dxx -1.0869 28 O :dyy -1.0869 29 O :dzz -1.8152 30 O :fxxz -0.0908 31 O :fyyz -0.0908 32 O :fzzz -0.0809 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.8739 -0.0693 -0.3845 -0.0068 0.1553 -2.1449 -2.3632 2 C :px -0.2828 0.3494 -2.5792 -0.2169 -4.1777 6.4874 2.6243 3 C :px -0.2614 -1.6347 -0.5071 -1.7924 -0.6633 0.6231 -0.1514 4 C :dxz 0.0802 0.0514 -0.1673 -0.1059 -0.2716 0.4403 0.5426 5 C :dxz 0.0536 -0.1804 -0.4569 -1.2699 -2.4826 0.5956 -0.6531 6 C :fxxx 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129 7 C :fxyy 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129 8 C :fxzz 0.0278 -0.0481 0.0806 -0.1344 -0.0498 -0.3141 -0.3154 9 O :px 0.9200 0.3114 0.0986 -0.5737 0.0967 -0.0726 1.1774 10 O :px -0.2093 -0.0612 0.3823 0.2132 2.9269 -0.5999 -1.4449 11 O :px -0.2422 0.7282 2.5150 2.9590 2.3200 -1.8629 1.1235 12 O :dxz -0.0433 0.0023 0.0002 0.0170 -0.0681 0.1472 0.0872 13 O :dxz 0.0113 -0.0063 -0.3018 -0.2771 -0.3019 1.1068 -0.9982 14 O :fxxx 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197 15 O :fxyy 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197 16 O :fxzz 0.0094 -0.0023 0.0493 0.0085 -0.0751 -0.1587 0.0148 Orbital 8 9 10 11 1 C :px -0.0000 0.4226 -1.2708 -0.7317 2 C :px 0.0000 -0.8725 -6.1477 0.4941 3 C :px 0.0000 -0.5161 0.5491 0.0990 4 C :dxz 0.0000 0.0218 -0.5498 0.1397 5 C :dxz 0.0000 -1.4320 -1.1509 -0.8057 6 C :fxxx -0.2048 0.0660 0.7962 -0.3747 7 C :fxyy 0.6143 0.0660 0.7962 -0.3747 8 C :fxzz -0.0000 -1.0696 0.4111 0.0114 9 O :px 0.0000 -0.9223 -0.5414 -4.0616 10 O :px -0.0000 3.1137 2.8403 6.4020 11 O :px -0.0000 1.0132 1.6407 1.5630 12 O :dxz 0.0000 -0.1165 -0.0381 -0.0741 13 O :dxz 0.0000 0.4263 -0.9686 -0.8939 14 O :fxxx 0.0015 -0.0622 -0.0756 -0.2953 15 O :fxyy -0.0044 -0.0622 -0.0756 -0.2953 16 O :fxzz -0.0000 -0.1559 0.0234 -0.5261 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.8739 -0.0693 -0.3845 -0.0068 0.1553 -2.1449 -2.3632 2 C :py -0.2828 0.3494 -2.5792 -0.2169 -4.1777 6.4874 2.6243 3 C :py -0.2614 -1.6347 -0.5071 -1.7924 -0.6633 0.6231 -0.1514 4 C :dyz 0.0802 0.0514 -0.1673 -0.1059 -0.2716 0.4403 0.5426 5 C :dyz 0.0536 -0.1804 -0.4569 -1.2699 -2.4826 0.5956 -0.6531 6 C :fxxy 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129 7 C :fyyy 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129 8 C :fyzz 0.0278 -0.0481 0.0806 -0.1344 -0.0498 -0.3141 -0.3154 9 O :py 0.9200 0.3114 0.0986 -0.5737 0.0967 -0.0726 1.1774 10 O :py -0.2093 -0.0612 0.3823 0.2132 2.9269 -0.5999 -1.4449 11 O :py -0.2422 0.7282 2.5150 2.9590 2.3200 -1.8629 1.1235 12 O :dyz -0.0433 0.0023 0.0002 0.0170 -0.0681 0.1472 0.0872 13 O :dyz 0.0113 -0.0063 -0.3018 -0.2771 -0.3019 1.1068 -0.9982 14 O :fxxy 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197 15 O :fyyy 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197 16 O :fyzz 0.0094 -0.0023 0.0493 0.0085 -0.0751 -0.1587 0.0148 Orbital 8 9 10 11 1 C :py -0.0000 0.4226 -1.2708 -0.7317 2 C :py -0.0000 -0.8725 -6.1477 0.4941 3 C :py -0.0000 -0.5161 0.5491 0.0990 4 C :dyz -0.0000 0.0218 -0.5498 0.1397 5 C :dyz -0.0000 -1.4320 -1.1509 -0.8057 6 C :fxxy 0.6143 0.0660 0.7962 -0.3747 7 C :fyyy -0.2048 0.0660 0.7962 -0.3747 8 C :fyzz 0.0000 -1.0696 0.4111 0.0114 9 O :py -0.0000 -0.9223 -0.5414 -4.0616 10 O :py 0.0000 3.1137 2.8403 6.4020 11 O :py 0.0000 1.0132 1.6407 1.5630 12 O :dyz -0.0000 -0.1165 -0.0381 -0.0741 13 O :dyz -0.0000 0.4263 -0.9686 -0.8939 14 O :fxxy -0.0044 -0.0622 -0.0756 -0.2953 15 O :fyyy 0.0015 -0.0622 -0.0756 -0.2953 16 O :fyzz 0.0000 -0.1559 0.0234 -0.5261 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :dxy 0.0194 -0.0952 -0.6638 -1.1859 -0.5365 -1.5878 2 C :dxy 1.0652 -0.9157 0.6373 -0.4147 -0.4044 -0.2366 3 C :fxyz 0.1145 -0.2274 0.9110 -1.4424 -0.3168 -1.1038 4 O :dxy 0.0328 0.0115 -0.0596 -0.0460 -0.9418 0.8080 5 O :dxy -0.1297 1.5230 -0.4888 1.7310 1.1996 1.1822 6 O :fxyz 0.0205 -0.1095 0.1559 -0.1588 -0.8291 -1.4355 Total CPU time used in SIRIUS : 0.45 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 14:41:11 2019 Host name : nazare064.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -110.0131629220261686 Iter. 1: Coupled cluster CC2 energy : -110.0131529388914089 Iter. 2: Coupled cluster CC2 energy : -110.0143270984438146 Iter. 3: Coupled cluster CC2 energy : -110.0144218980972397 Iter. 4: Coupled cluster CC2 energy : -110.0143854218538451 Iter. 5: Coupled cluster CC2 energy : -110.0143851099233103 Iter. 6: Coupled cluster CC2 energy : -110.0143865801715037 Iter. 7: Coupled cluster CC2 energy : -110.0143865547505015 Iter. 8: Coupled cluster CC2 energy : -110.0143865178843470 Iter. 9: Coupled cluster CC2 energy : -110.0143865241285397 CC2 energy converged to within 0.10D-07 is -110.014386524129 Final 2-norm of the CC vector function: 3.41588580D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.6678431929 Total MP2 energy: -110.0131629220 Total CC2 energy: -110.0143865241 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4525869702 12.3155179339 2 0.5564365066 15.1414075699 3 0.6343129597 17.2605336557 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.561799553953236 @@ 1 2 -109.457950017516197 @@ 1 3 -109.380073564430376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3211 % Double Excitation Contribution : 2.6789 % ||T1||/||T2|| : 6.0273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.982611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.058388 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.070276 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.040173 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.042115 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.042115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197303 Printed all double excitations greater than 0.032735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0455 % Double Excitation Contribution : 1.9545 % ||T1||/||T2|| : 7.0827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.968274 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.087804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1263 % Double Excitation Contribution : 3.8737 % ||T1||/||T2|| : 4.9814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.958004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | 0.067494 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.064837 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.053144 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.045334 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.048159 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.045334 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.048159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.196088 Printed all double excitations greater than 0.039364 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4258475869 11.5879023024 2 0.4847569624 13.1909079536 3 0.5980997066 16.2751209133 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.588538937213784 @@ 1 2 -109.529629561682711 @@ 1 3 -109.416286817486323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3982 % Double Excitation Contribution (+/-): 0.1431 % / 0.4586 % ||T1||/||T2|| : 12.8521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.928443 | | 1 1 | 2 5 | 110 | | -0.337673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028361 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.019792 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.015639 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.018583 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.018583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5319 % Double Excitation Contribution (+/-): 0.0978 % / 0.3703 % ||T1||/||T2|| : 14.5822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.341791 | | 1 1 | 2 5 | 110 | | 0.927146 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032067 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.018674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8305 % Double Excitation Contribution (+/-): 0.3898 % / 0.7797 % ||T1||/||T2|| : 9.1929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.973815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.030885 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | 0.024512 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.022191 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.023423 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.022191 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.023423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021628 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4314197889 11.7395296313 2 0.6273588960 17.0713039565 3 0.6582516838 17.9119394754 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.582966735236241 @@ 2 2 -109.387027628130483 @@ 2 3 -109.356134840304946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9544 % Double Excitation Contribution : 3.0456 % ||T1||/||T2|| : 5.6422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.980584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072558 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.096455 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.042729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196931 Printed all double excitations greater than 0.034903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9389 % Double Excitation Contribution : 4.0611 % ||T1||/||T2|| : 4.8604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.961374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.066263 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.058714 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.055556 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054224 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.048287 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.052649 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.056334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8436 % Double Excitation Contribution : 2.1564 % ||T1||/||T2|| : 6.7359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.971205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.036053 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.036967 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.034634 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.031258 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.046139 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.034892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197832 Printed all double excitations greater than 0.029370 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3890488043 10.5865564891 2 0.5962611921 16.2250923889 3 0.6201277683 16.8745349618 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.625337719871737 @@ 2 2 -109.418125331983788 @@ 2 3 -109.394258755854437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5030 % Double Excitation Contribution (+/-): 0.0981 % / 0.3988 % ||T1||/||T2|| : 14.1499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.965422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016284 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030772 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.014582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.014099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4251 % Double Excitation Contribution (+/-): 0.1300 % / 0.4449 % ||T1||/||T2|| : 13.1506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.207031 | | 2 1 | 2 5 | 62 | | 0.928583 | | 2 1 | 3 5 | 63 | | -0.276680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023686 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021779 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.017023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5856 % Double Excitation Contribution (+/-): 0.4227 % / 0.9917 % ||T1||/||T2|| : 8.3488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.968715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.031486 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.030556 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (+) 7563 | -0.024390 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.026469 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024079 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.026304 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | -0.028000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023785 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4314197889 11.7395296313 2 0.6273588960 17.0713039565 3 0.6582516838 17.9119394754 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.582966735236212 @@ 3 2 -109.387027628130454 @@ 3 3 -109.356134840304804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9544 % Double Excitation Contribution : 3.0456 % ||T1||/||T2|| : 5.6422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.980584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072558 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.096455 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.042729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196931 Printed all double excitations greater than 0.034903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9389 % Double Excitation Contribution : 4.0611 % ||T1||/||T2|| : 4.8604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.961374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.066263 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.058714 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.048287 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.052649 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.055556 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054224 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.056334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8436 % Double Excitation Contribution : 2.1564 % ||T1||/||T2|| : 6.7359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.971205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.036053 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.036967 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.034634 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.031258 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.034892 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.046139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197832 Printed all double excitations greater than 0.029370 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3890488043 10.5865564891 2 0.5962611921 16.2250923889 3 0.6201277683 16.8745349618 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.625337719871709 @@ 3 2 -109.418125331983688 @@ 3 3 -109.394258755854409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5030 % Double Excitation Contribution (+/-): 0.0981 % / 0.3988 % ||T1||/||T2|| : 14.1499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.965422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016284 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030772 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.014582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.014099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4251 % Double Excitation Contribution (+/-): 0.1300 % / 0.4449 % ||T1||/||T2|| : 13.1506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.207031 | | 3 1 | 2 5 | 62 | | 0.928583 | | 3 1 | 3 5 | 63 | | -0.276680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023686 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021779 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.017023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5856 % Double Excitation Contribution (+/-): 0.4227 % / 0.9917 % ||T1||/||T2|| : 8.3488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.968715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.031486 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.030556 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024079 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.026304 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.024390 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.026469 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | -0.028000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023785 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8953303639 24.3631785273 2 0.9636361807 26.2218743528 3 0.9659856132 26.2858056622 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.119056160213788 @@ 4 2 -109.050750343385360 @@ 4 3 -109.048400910924698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1662 % Double Excitation Contribution : 2.8338 % ||T1||/||T2|| : 5.8556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.983287 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.073518 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.050479 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | 0.042639 | | 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | -0.037763 | | 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | -0.046729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197146 Printed all double excitations greater than 0.033668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1137 % Double Excitation Contribution : 3.8863 % ||T1||/||T2|| : 4.9731 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 | 46 | | 0.681928 | | 3 2 | 1 1 | 31 | | 0.681928 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.050578 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.050578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196075 Printed all double excitations greater than 0.039427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3796 % Double Excitation Contribution : 3.6204 % ||T1||/||T2|| : 5.1596 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 | 46 | | -0.681383 | | 3 2 | 1 1 | 31 | | 0.681383 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.050485 | | 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | 0.038290 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.050485 | | 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | -0.038290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196346 Printed all double excitations greater than 0.038055 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8616478776 23.4466314521 2 0.9567302726 26.0339550327 3 0.9661797886 26.2910894437 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.152738646490135 @@ 4 2 -109.057656251539541 @@ 4 3 -109.048206735522584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5533 % Double Excitation Contribution (+/-): 0.0949 % / 0.3518 % ||T1||/||T2|| : 14.9283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.977092 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.017159 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.021866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199553 Printed all double excitations greater than 0.013367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7718 % Double Excitation Contribution (+/-): 0.3788 % / 0.8493 % ||T1||/||T2|| : 8.9679 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 | 46 | | 0.672836 | | 3 2 | 1 1 | 31 | | 0.672836 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.024557 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.024557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6262 % Double Excitation Contribution (+/-): 0.4173 % / 0.9564 % ||T1||/||T2|| : 8.4730 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 | 46 | | -0.689110 | | 3 2 | 1 1 | 31 | | 0.689110 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.025526 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.025526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198621 Printed all double excitations greater than 0.023442 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -110.0143865241285397 Iter. 1: Coupled cluster CCSD energy : -110.0221897387122709 Iter. 2: Coupled cluster CCSD energy : -110.0258793815896183 Iter. 3: Coupled cluster CCSD energy : -110.0257940089516495 Iter. 4: Coupled cluster CCSD energy : -110.0257603679985721 Iter. 5: Coupled cluster CCSD energy : -110.0257651512206252 Iter. 6: Coupled cluster CCSD energy : -110.0257648228904941 Iter. 7: Coupled cluster CCSD energy : -110.0257647049862868 Iter. 8: Coupled cluster CCSD energy : -110.0257647236814336 Iter. 9: Coupled cluster CCSD energy : -110.0257647215863130 CCSD energy converged to within 0.10D-07 is -110.025764721586 Final 2-norm of the CC vector function: 3.77073435D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.6678431929 Total RSTAR energy: -110.0143865241 Total CCSD energy: -110.0257647216 +--------------------------------------------+ ! 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: 27462 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 0.4513742497 12.2825181316 2 0.5518361240 15.0162247900 3 0.6402077498 17.4209390537 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.574390471867574 @@ 1 2 -109.473928597625701 @@ 1 3 -109.385556971798323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3526 % Double Excitation Contribution : 3.6474 % ||T1||/||T2|| : 5.1397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.977675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.063507 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089092 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.047979 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.044031 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.044915 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.044915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.196319 Printed all double excitations greater than 0.038196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8221 % Double Excitation Contribution : 3.1779 % ||T1||/||T2|| : 5.5198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.964893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.042217 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.119220 | | 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.042067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9283 % Double Excitation Contribution : 4.0717 % ||T1||/||T2|| : 4.8539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.959424 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | 0.063706 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.068245 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.059710 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.044073 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.044073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195886 Printed all double excitations greater than 0.040357 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.4256715706 11.5831126536 2 0.4842911466 13.1782324592 3 0.6014552167 16.3664289878 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.600093151033988 @@ 1 2 -109.541473575003280 @@ 1 3 -109.424309504844970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2275 % Double Excitation Contribution (+/-): 0.1381 % / 0.6345 % ||T1||/||T2|| : 11.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.931859 | | 1 1 | 2 5 | 110 | | -0.325547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.034767 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.021550 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.018901 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.020700 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.020700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.017579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3580 % Double Excitation Contribution (+/-): 0.0922 % / 0.5498 % ||T1||/||T2|| : 12.4406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.327956 | | 1 1 | 2 5 | 110 | | 0.931005 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041299 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.023716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8267 % Double Excitation Contribution (+/-): 0.3557 % / 0.8176 % ||T1||/||T2|| : 9.1775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.971983 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.028241 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.026120 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | 0.029377 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.022329 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.022329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198823 Printed all double excitations greater than 0.021664 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.4278615221 11.6427042674 2 0.6328744098 17.2213887209 3 0.6567829671 17.8719736610 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.597903199452816 @@ 2 2 -109.392890311817510 @@ 2 3 -109.368981754460847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5413 % Double Excitation Contribution : 4.4587 % ||T1||/||T2|| : 4.6290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.973217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.083157 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.125100 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.049340 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.044601 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.050945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7786 % Double Excitation Contribution : 4.2214 % ||T1||/||T2|| : 4.7633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.956291 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.060370 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.056257 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.050208 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.050988 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.041200 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.048123 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.068635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9860 % Double Excitation Contribution : 3.0140 % ||T1||/||T2|| : 5.6726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.965144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.040034 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.046754 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.042365 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.041256 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.056259 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.039695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196963 Printed all double excitations greater than 0.034722 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.3877430583 10.5510253336 2 0.5944076907 16.1746560492 3 0.6248300248 17.0024898701 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.638021663305935 @@ 2 2 -109.431357030877265 @@ 2 3 -109.400934696809841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2841 % Double Excitation Contribution (+/-): 0.0923 % / 0.6235 % ||T1||/||T2|| : 11.7768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.965170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022601 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.042253 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.017350 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1702 % Double Excitation Contribution (+/-): 0.1263 % / 0.7035 % ||T1||/||T2|| : 10.9320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.200738 | | 2 1 | 2 5 | 62 | | 0.928794 | | 2 1 | 3 5 | 63 | | -0.276739 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.031995 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.031266 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021078 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.020416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5781 % Double Excitation Contribution (+/-): 0.3592 % / 1.0627 % ||T1||/||T2|| : 8.3265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.966450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.029111 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.029785 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024308 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024293 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | -0.034590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023848 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.4278615221 11.6427042674 2 0.6328744098 17.2213887209 3 0.6567829671 17.8719736610 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.597903199452844 @@ 3 2 -109.392890311817524 @@ 3 3 -109.368981754460890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5413 % Double Excitation Contribution : 4.4587 % ||T1||/||T2|| : 4.6290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.973217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.083157 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.125100 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.049340 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.044601 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.050945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195490 Printed all double excitations greater than 0.042231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7786 % Double Excitation Contribution : 4.2214 % ||T1||/||T2|| : 4.7633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.956291 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.060370 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.056257 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.041200 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.048123 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.050208 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.050988 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.068635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9860 % Double Excitation Contribution : 3.0140 % ||T1||/||T2|| : 5.6726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.965144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.040034 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.046754 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.042365 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.041256 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.039695 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.056259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196963 Printed all double excitations greater than 0.034722 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.3877430583 10.5510253336 2 0.5944076907 16.1746560492 3 0.6248300248 17.0024898701 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.638021663305949 @@ 3 2 -109.431357030877308 @@ 3 3 -109.400934696809855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2841 % Double Excitation Contribution (+/-): 0.0923 % / 0.6235 % ||T1||/||T2|| : 11.7768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.965170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022601 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.042253 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.017350 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1702 % Double Excitation Contribution (+/-): 0.1263 % / 0.7035 % ||T1||/||T2|| : 10.9320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.200738 | | 3 1 | 2 5 | 62 | | 0.928794 | | 3 1 | 3 5 | 63 | | -0.276739 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.031995 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.031266 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021078 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.020416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5781 % Double Excitation Contribution (+/-): 0.3592 % / 1.0627 % ||T1||/||T2|| : 8.3265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.966450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.029111 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.029785 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024293 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024308 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | -0.034590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023848 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.8835745984 24.0432878751 2 0.9593114689 26.1041929564 3 0.9652657739 26.2662178370 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.142190123190232 @@ 4 2 -109.066453252717295 @@ 4 3 -109.060498947735852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1269 % Double Excitation Contribution : 7.8731 % ||T1||/||T2|| : 3.4207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.956866 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.152403 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.069717 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.076750 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.069717 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.076750 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.065187 | | 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | 0.063590 | | 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | -0.058374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.191966 Printed all double excitations greater than 0.056118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4254 % Double Excitation Contribution : 7.5746 % ||T1||/||T2|| : 3.4931 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 | 46 | | 0.664354 | | 3 2 | 1 1 | 31 | | 0.664354 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.133975 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.069664 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.066684 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.069664 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.066684 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.056403 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.056403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.192276 Printed all double excitations greater than 0.055044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0065 % Double Excitation Contribution : 4.9935 % ||T1||/||T2|| : 4.3619 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 | 46 | | -0.675745 | | 3 2 | 1 1 | 31 | | 0.675745 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.058250 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.046782 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.058250 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.046782 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.057745 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.057745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194943 Printed all double excitations greater than 0.044692 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.8579338359 23.3455672354 2 0.9551594385 25.9912104634 3 0.9585867685 26.0844728553 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.167830885684950 @@ 4 2 -109.070605283062861 @@ 4 3 -109.067177953119298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2544 % Double Excitation Contribution (+/-): 0.1005 % / 0.6451 % ||T1||/||T2|| : 11.5378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.978878 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.026295 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.035473 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.017782 | | 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | 0.018848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4477 % Double Excitation Contribution (+/-): 0.3314 % / 1.2209 % ||T1||/||T2|| : 7.9636 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 | 46 | | 0.673649 | | 3 2 | 1 1 | 31 | | 0.673649 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.028801 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.028801 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.029089 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.029089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5793 % Double Excitation Contribution (+/-): 0.3661 % / 3.0546 % ||T1||/||T2|| : 5.3136 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 | 46 | | -0.679243 | | 3 2 | 1 1 | 31 | | 0.679243 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.104601 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.048539 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.046871 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.048539 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.046871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196550 Printed all double excitations greater than 0.036990 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -110.0257647215863130 Iter. 1: Coupled cluster CC3 energy : -110.0332158981080113 Iter. 2: Coupled cluster CC3 energy : -110.0333559981914533 Iter. 3: Coupled cluster CC3 energy : -110.0334860633379179 Iter. 4: Coupled cluster CC3 energy : -110.0335001372170751 Iter. 5: Coupled cluster CC3 energy : -110.0334961883834808 Iter. 6: Coupled cluster CC3 energy : -110.0334964704349261 Iter. 7: Coupled cluster CC3 energy : -110.0334965881796876 Iter. 8: Coupled cluster CC3 energy : -110.0334965682738755 Iter. 9: Coupled cluster CC3 energy : -110.0334965698878449 CC3 energy converged to within 0.10D-07 is -110.033496569888 Final 2-norm of the CC vector function: 1.27561985D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.6678431929 Total RSTAR energy: -110.0257647216 Total CC3 energy: -110.0334965699 +--------------------------------------------+ ! 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: 27462 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= 0.640208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4506646887 12.2632099942 2 0.5505209941 14.9804382874 3 0.6381976396 17.3662411731 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.582831881184291 @@ 1 2 -109.482975575741392 @@ 1 3 -109.395298930285961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5878 % Double Excitation Contribution : 4.4122 % ||T1||/||T2|| : 4.6545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.973824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.073160 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.097523 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.050661 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.047980 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.050610 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.050610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195538 Printed all double excitations greater than 0.042010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4086 % Double Excitation Contribution : 3.5914 % ||T1||/||T2|| : 5.1811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.963719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.044350 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.126435 | | 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.043134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196376 Printed all double excitations greater than 0.037902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6464 % Double Excitation Contribution : 5.3536 % ||T1||/||T2|| : 4.2046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.951959 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | 0.078517 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.077140 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.077667 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.047323 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.050102 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.047323 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.050102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046276 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= 0.638198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450664 12.263191 2 0.550520 14.980424 3 0.638194 17.366143 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -109.395302551849639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5878 % Double Excitation Contribution : 4.4122 % ||T1||/||T2|| : 4.6545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.973824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.073160 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.097523 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.050661 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.047980 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.050610 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.050610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195538 Printed all double excitations greater than 0.042010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4086 % Double Excitation Contribution : 3.5914 % ||T1||/||T2|| : 5.1811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.963718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.044350 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.126435 | | 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.043134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196376 Printed all double excitations greater than 0.037902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6464 % Double Excitation Contribution : 5.3536 % ||T1||/||T2|| : 4.2046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.951960 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | 0.078517 | | 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.077140 | | 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.077667 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.047323 | | 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.050102 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.047323 | | 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.050102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046276 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= 0.550520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450680 12.263638 2 0.550536 14.980857 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -109.482960179779525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6103 % Double Excitation Contribution : 4.3897 % ||T1||/||T2|| : 4.6669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.973941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.072842 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.097258 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.050592 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.047884 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.050460 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.050460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4193 % Double Excitation Contribution : 3.5807 % ||T1||/||T2|| : 5.1892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.963764 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.044293 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.126241 | | 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.043136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196387 Printed all double excitations greater than 0.037845 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450699 12.264142 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.582797642483342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6337 % Double Excitation Contribution : 4.3663 % ||T1||/||T2|| : 4.6801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.974062 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.072510 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.096984 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.050521 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.047779 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.050303 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.050303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195585 Printed all double excitations greater than 0.041791 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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= 0.601455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4257824325 11.5861293594 2 0.4850631990 13.1992410746 3 0.6010228641 16.3546640733 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.607714137433121 @@ 1 2 -109.548433370868537 @@ 1 3 -109.432473705812228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0799 % Double Excitation Contribution (+/-): 0.1666 % / 0.7535 % ||T1||/||T2|| : 10.3768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.931702 | | 1 1 | 2 5 | 110 | | -0.323735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038532 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.023903 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.019948 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.023196 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.023196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2478 % Double Excitation Contribution (+/-): 0.1112 % / 0.6411 % ||T1||/||T2|| : 11.4864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.317726 | | 1 1 | 2 5 | 110 | | 0.933955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045555 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.024562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4533 % Double Excitation Contribution (+/-): 0.4865 % / 1.0602 % ||T1||/||T2|| : 7.9784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.970166 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.033044 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.033710 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | 0.037463 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.025194 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.025194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024873 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= 0.601023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425782 11.586120 2 0.485063 13.199231 3 0.601022 16.354631 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -109.432474914146894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0799 % Double Excitation Contribution (+/-): 0.1666 % / 0.7535 % ||T1||/||T2|| : 10.3768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.931703 | | 1 1 | 2 5 | 110 | | -0.323733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038533 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.023903 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.019948 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.023196 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.023196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2478 % Double Excitation Contribution (+/-): 0.1112 % / 0.6411 % ||T1||/||T2|| : 11.4865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.317725 | | 1 1 | 2 5 | 110 | | 0.933956 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045555 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.024562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4533 % Double Excitation Contribution (+/-): 0.4865 % / 1.0602 % ||T1||/||T2|| : 7.9784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 82 | | 0.970166 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.033044 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.033710 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | 0.037463 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.025194 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.025194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024873 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= 0.485063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425783 11.586132 2 0.485033 13.198432 Converged root to diff. 0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -109.548463119004055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0847 % Double Excitation Contribution (+/-): 0.1657 % / 0.7496 % ||T1||/||T2|| : 10.4046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.931743 | | 1 1 | 2 5 | 110 | | -0.323705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038382 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.023824 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.019920 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.023119 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.023119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2517 % Double Excitation Contribution (+/-): 0.1105 % / 0.6378 % ||T1||/||T2|| : 11.5167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.317979 | | 1 1 | 2 5 | 110 | | 0.933892 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045384 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.024541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017301 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425783 11.586152 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.607713295032568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0868 % Double Excitation Contribution (+/-): 0.1653 % / 0.7479 % ||T1||/||T2|| : 10.4167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.931768 | | 1 1 | 2 5 | 110 | | -0.323669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038324 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.023790 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.019908 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.023086 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.023086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019112 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.656783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4273328438 11.6283181982 2 0.6312773184 17.1779296542 3 0.6561511940 17.8547822409 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.606163726087587 @@ 2 2 -109.402219251481498 @@ 2 3 -109.377345375847284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7847 % Double Excitation Contribution : 5.2153 % ||T1||/||T2|| : 4.2631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.969254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093996 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134673 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052259 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047169 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.194715 Printed all double excitations greater than 0.045674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4179 % Double Excitation Contribution : 5.5821 % ||T1||/||T2|| : 4.1127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.950600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.075557 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.065523 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.060700 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.057892 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.050794 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054953 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.087747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194338 Printed all double excitations greater than 0.047253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4449 % Double Excitation Contribution : 3.5551 % ||T1||/||T2|| : 5.2085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.963166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.045632 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.051218 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.046080 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.044078 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.062105 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.044191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196413 Printed all double excitations greater than 0.037710 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= 0.656151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427333 11.628316 2 0.631277 17.177912 3 0.656151 17.854787 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -109.377345207135079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7847 % Double Excitation Contribution : 5.2153 % ||T1||/||T2|| : 4.2631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.969254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093996 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134673 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052259 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047169 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.194715 Printed all double excitations greater than 0.045674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4179 % Double Excitation Contribution : 5.5821 % ||T1||/||T2|| : 4.1127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.950600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.075557 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.065523 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.060700 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.057892 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.050794 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054953 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.087747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194338 Printed all double excitations greater than 0.047253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4449 % Double Excitation Contribution : 3.5551 % ||T1||/||T2|| : 5.2085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 62 | | 0.963167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.045632 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.051218 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.046080 | | 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.044078 | | 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.062105 | | 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.044191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196413 Printed all double excitations greater than 0.037710 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= 0.631277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427335 11.628372 2 0.631278 17.177945 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -109.402218688032150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7906 % Double Excitation Contribution : 5.2094 % ||T1||/||T2|| : 4.2657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.969286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093909 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134600 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052236 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047156 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.194721 Printed all double excitations greater than 0.045648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4297 % Double Excitation Contribution : 5.5703 % ||T1||/||T2|| : 4.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.950664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.075409 | | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.065445 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.060609 | | 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.057847 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.050708 | | 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054907 | | 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.087573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194350 Printed all double excitations greater than 0.047203 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427345 11.628647 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.606151654254248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8378 % Double Excitation Contribution : 5.1622 % ||T1||/||T2|| : 4.2862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.969535 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093169 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134002 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052079 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047016 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.194769 Printed all double excitations greater than 0.045441 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.624830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3882971930 10.5661041075 2 0.5941597335 16.1679087898 3 0.6234342084 16.9645077755 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.645199376846534 @@ 2 2 -109.439336836409112 @@ 2 3 -109.410062361447800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1668 % Double Excitation Contribution (+/-): 0.1095 % / 0.7237 % ||T1||/||T2|| : 10.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.964584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025280 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045497 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018495 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018286 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0203 % Double Excitation Contribution (+/-): 0.1464 % / 0.8333 % ||T1||/||T2|| : 10.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.200604 | | 2 1 | 2 5 | 62 | | 0.928182 | | 2 1 | 3 5 | 63 | | -0.276616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036552 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034040 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.022767 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.021927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1089 % Double Excitation Contribution (+/-): 0.4848 % / 1.4063 % ||T1||/||T2|| : 7.2027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.964175 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.036423 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.034672 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027658 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027763 | | 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | -0.028211 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | -0.044166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198100 Printed all double excitations greater than 0.027504 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= 0.623434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388296 10.566076 2 0.594159 16.167897 3 0.623430 16.964394 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -109.410066525391940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1668 % Double Excitation Contribution (+/-): 0.1095 % / 0.7237 % ||T1||/||T2|| : 10.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.964584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025280 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045497 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018495 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018286 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0203 % Double Excitation Contribution (+/-): 0.1464 % / 0.8333 % ||T1||/||T2|| : 10.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.200601 | | 2 1 | 2 5 | 62 | | 0.928182 | | 2 1 | 3 5 | 63 | | -0.276616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036552 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034040 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.022767 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.021927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1089 % Double Excitation Contribution (+/-): 0.4848 % / 1.4063 % ||T1||/||T2|| : 7.2027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.964175 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.036423 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.034672 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027658 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027763 | | 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | -0.028211 | | 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | -0.044166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198100 Printed all double excitations greater than 0.027504 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= 0.594159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388292 10.565970 2 0.594152 16.167695 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -109.439344676418571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1677 % Double Excitation Contribution (+/-): 0.1093 % / 0.7229 % ||T1||/||T2|| : 10.9158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.964591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025256 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045473 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018486 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018270 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0204 % Double Excitation Contribution (+/-): 0.1464 % / 0.8332 % ||T1||/||T2|| : 10.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.200568 | | 2 1 | 2 5 | 62 | | 0.928187 | | 2 1 | 3 5 | 63 | | -0.276627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036551 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034039 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.022766 | | 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.021927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019795 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388267 10.565272 Converged root to diff. 0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.645229952132837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1747 % Double Excitation Contribution (+/-): 0.1083 % / 0.7170 % ||T1||/||T2|| : 10.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.964650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025077 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045267 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018423 | | 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018169 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.656783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4273328438 11.6283181982 2 0.6312773184 17.1779296542 3 0.6561511940 17.8547822409 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.606163726087587 @@ 3 2 -109.402219251481512 @@ 3 3 -109.377345375847156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7847 % Double Excitation Contribution : 5.2153 % ||T1||/||T2|| : 4.2631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.969254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093996 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134673 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052259 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047169 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.194715 Printed all double excitations greater than 0.045674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4179 % Double Excitation Contribution : 5.5821 % ||T1||/||T2|| : 4.1127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.950600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.075557 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.065523 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.050794 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054953 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.060700 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.057892 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.087747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194338 Printed all double excitations greater than 0.047253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4449 % Double Excitation Contribution : 3.5551 % ||T1||/||T2|| : 5.2085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.963166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.045632 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.051218 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.046080 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.044078 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.044191 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.062105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196413 Printed all double excitations greater than 0.037710 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= 0.656151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427333 11.628316 2 0.631277 17.177912 3 0.656151 17.854787 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -109.377345207134951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7847 % Double Excitation Contribution : 5.2153 % ||T1||/||T2|| : 4.2631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.969254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093996 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134673 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052259 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047169 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.194715 Printed all double excitations greater than 0.045674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4179 % Double Excitation Contribution : 5.5821 % ||T1||/||T2|| : 4.1127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.950600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.075557 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.065523 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.050794 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054953 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.060700 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.057892 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.087747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194338 Printed all double excitations greater than 0.047253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4449 % Double Excitation Contribution : 3.5551 % ||T1||/||T2|| : 5.2085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 62 | | 0.963167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.045632 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.051218 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.046080 | | 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.044078 | | 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.044191 | | 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.062105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196413 Printed all double excitations greater than 0.037710 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= 0.631277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427335 11.628372 2 0.631278 17.177945 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -109.402218688032164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7906 % Double Excitation Contribution : 5.2094 % ||T1||/||T2|| : 4.2657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.969286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093909 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134600 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052236 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047156 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.194721 Printed all double excitations greater than 0.045648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4297 % Double Excitation Contribution : 5.5703 % ||T1||/||T2|| : 4.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.950664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.075409 | | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.065445 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.050708 | | 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054907 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.060609 | | 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.057847 | | 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.087573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194350 Printed all double excitations greater than 0.047203 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427345 11.628647 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.606151654254248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8378 % Double Excitation Contribution : 5.1622 % ||T1||/||T2|| : 4.2862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.969535 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093169 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134002 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052079 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047016 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.194769 Printed all double excitations greater than 0.045441 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.624830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3882971930 10.5661041075 2 0.5941597335 16.1679087898 3 0.6234342084 16.9645077755 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.645199376846548 @@ 3 2 -109.439336836409026 @@ 3 3 -109.410062361447800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1668 % Double Excitation Contribution (+/-): 0.1095 % / 0.7237 % ||T1||/||T2|| : 10.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.964584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025280 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045497 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018495 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019297 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.018286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0203 % Double Excitation Contribution (+/-): 0.1464 % / 0.8333 % ||T1||/||T2|| : 10.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.200604 | | 3 1 | 2 5 | 62 | | 0.928182 | | 3 1 | 3 5 | 63 | | -0.276616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036552 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034040 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.022767 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.021927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1089 % Double Excitation Contribution (+/-): 0.4848 % / 1.4063 % ||T1||/||T2|| : 7.2027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.964175 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.036423 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.034672 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027763 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027658 | | 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | -0.028211 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | -0.044166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198100 Printed all double excitations greater than 0.027504 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= 0.623434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388296 10.566076 2 0.594159 16.167897 3 0.623430 16.964394 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -109.410066525391940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1668 % Double Excitation Contribution (+/-): 0.1095 % / 0.7237 % ||T1||/||T2|| : 10.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.964584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025280 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045497 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018495 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019297 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.018286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0203 % Double Excitation Contribution (+/-): 0.1464 % / 0.8333 % ||T1||/||T2|| : 10.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.200601 | | 3 1 | 2 5 | 62 | | 0.928182 | | 3 1 | 3 5 | 63 | | -0.276616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036552 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034040 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.022767 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.021927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1089 % Double Excitation Contribution (+/-): 0.4848 % / 1.4063 % ||T1||/||T2|| : 7.2027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.964175 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.036423 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.034672 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027763 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027658 | | 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | -0.028211 | | 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | -0.044166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198100 Printed all double excitations greater than 0.027504 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= 0.594159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388292 10.565970 2 0.594152 16.167695 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -109.439344676418486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1677 % Double Excitation Contribution (+/-): 0.1093 % / 0.7229 % ||T1||/||T2|| : 10.9158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.964591 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025256 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045473 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018486 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019296 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.018270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0204 % Double Excitation Contribution (+/-): 0.1464 % / 0.8332 % ||T1||/||T2|| : 10.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.200568 | | 3 1 | 2 5 | 62 | | 0.928187 | | 3 1 | 3 5 | 63 | | -0.276627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036551 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034039 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.022766 | | 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.021927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019795 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388267 10.565272 Converged root to diff. 0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.645229952132851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1747 % Double Excitation Contribution (+/-): 0.1083 % / 0.7170 % ||T1||/||T2|| : 10.9621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.964650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025077 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045267 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018423 | | 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018169 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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= 0.965266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8776595777 23.8823319734 2 0.9528669319 25.9288281838 3 0.9623549276 26.1870096804 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.155836992222035 @@ 4 2 -109.080629638028242 @@ 4 3 -109.071141642318707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0324 % Double Excitation Contribution : 13.9676 % ||T1||/||T2|| : 2.4818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.922255 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.245678 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.099174 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.106554 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.099174 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.106554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.185507 Printed all double excitations greater than 0.074746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4268 % Double Excitation Contribution : 14.5732 % ||T1||/||T2|| : 2.4211 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 | 46 | | 0.628803 | | 3 2 | 1 1 | 31 | | 0.628803 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.243216 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.095695 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.093854 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.095695 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.093854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.184853 Printed all double excitations greater than 0.076350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9414 % Double Excitation Contribution : 7.0586 % ||T1||/||T2|| : 3.6286 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 | 46 | | -0.668718 | | 3 2 | 1 1 | 31 | | 0.668718 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.080251 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.058788 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.080251 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.058788 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.071933 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.071933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.192812 Printed all double excitations greater than 0.053136 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= 0.962355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.877667 23.882524 2 0.952871 25.928940 3 0.962353 26.186949 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -109.071143873182919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0343 % Double Excitation Contribution : 13.9657 % ||T1||/||T2|| : 2.4820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.922272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.245655 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.099165 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.106545 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.099165 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.106545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.185509 Printed all double excitations greater than 0.074741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4252 % Double Excitation Contribution : 14.5748 % ||T1||/||T2|| : 2.4210 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 | 46 | | 0.628807 | | 3 2 | 1 1 | 31 | | 0.628807 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.243236 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.095703 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.093863 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.095703 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.093863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.184851 Printed all double excitations greater than 0.076354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9414 % Double Excitation Contribution : 7.0586 % ||T1||/||T2|| : 3.6286 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 | 46 | | -0.668718 | | 3 2 | 1 1 | 31 | | 0.668718 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.080251 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.058788 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.080251 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.058788 | | 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.071933 | | 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.071933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.192812 Printed all double excitations greater than 0.053136 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= 0.952871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.877691 23.883180 2 0.952898 25.929679 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -109.080598357931251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0686 % Double Excitation Contribution : 13.9314 % ||T1||/||T2|| : 2.4856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.922466 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.245150 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.099052 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.106429 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.099052 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.106429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.185546 Printed all double excitations greater than 0.074650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4747 % Double Excitation Contribution : 14.5253 % ||T1||/||T2|| : 2.4258 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 | 46 | | 0.629062 | | 3 2 | 1 1 | 31 | | 0.629062 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.242522 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.095579 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.093729 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.095579 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.093729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.184905 Printed all double excitations greater than 0.076224 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.877691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.877872 23.888106 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.877872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.877871 23.888095 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.155625222847263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2792 % Double Excitation Contribution : 13.7208 % ||T1||/||T2|| : 2.5076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.923680 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.242118 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.098315 | | 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.105683 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.098315 | | 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.105683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.185773 Printed all double excitations greater than 0.074083 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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= 0.958587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8578859907 23.3442653012 2 0.9442418840 25.6941286932 3 0.9528969214 25.9296442403 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.175610579189424 @@ 4 2 -109.089254685866621 @@ 4 3 -109.080599648502385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1183 % Double Excitation Contribution (+/-): 0.1218 % / 0.7599 % ||T1||/||T2|| : 10.6029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.978558 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.029478 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038011 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.018888 | | 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | 0.019926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4838 % Double Excitation Contribution (+/-): 0.5193 % / 11.9970 % ||T1||/||T2|| : 2.6438 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 | 46 | | -0.646019 | | 3 2 | 1 1 | 31 | | 0.646019 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.265894 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.090120 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.090800 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.090120 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.090800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.187066 Printed all double excitations greater than 0.070757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8138 % Double Excitation Contribution (+/-): 0.4638 % / 1.7224 % ||T1||/||T2|| : 6.6890 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 | 46 | | 0.672362 | | 3 2 | 1 1 | 31 | | 0.672362 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.038914 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.038914 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.036382 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.036382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029571 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= 0.952897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.857884 23.344203 2 0.944284 25.695268 3 0.952881 25.929223 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -109.080615139572387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1183 % Double Excitation Contribution (+/-): 0.1218 % / 0.7599 % ||T1||/||T2|| : 10.6029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.978554 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.029478 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038010 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.018888 | | 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | 0.019926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5206 % Double Excitation Contribution (+/-): 0.5191 % / 11.9603 % ||T1||/||T2|| : 2.6482 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 | 46 | | -0.646155 | | 3 2 | 1 1 | 31 | | 0.646155 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.265378 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.090014 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.090694 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.090014 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.090694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.187105 Printed all double excitations greater than 0.070652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8138 % Double Excitation Contribution (+/-): 0.4638 % / 1.7224 % ||T1||/||T2|| : 6.6890 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 | 46 | | 0.672359 | | 3 2 | 1 1 | 31 | | 0.672359 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.038914 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.038914 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.036382 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.036382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.197802 Printed all double excitations greater than 0.029571 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= 0.944284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.857880 23.344110 2 0.944353 25.697164 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -109.089143148283128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1183 % Double Excitation Contribution (+/-): 0.1218 % / 0.7599 % ||T1||/||T2|| : 10.6029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.978554 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.029478 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038010 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.018888 | | 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | 0.019926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5843 % Double Excitation Contribution (+/-): 0.5184 % / 11.8973 % ||T1||/||T2|| : 2.6560 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 | 46 | | -0.646391 | | 3 2 | 1 1 | 31 | | 0.646391 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.264511 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.089847 | | 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.090495 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.089847 | | 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.090495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.187173 Printed all double excitations greater than 0.070472 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.857880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.857900 23.344650 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.175596455011018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1220 % Double Excitation Contribution (+/-): 0.1212 % / 0.7568 % ||T1||/||T2|| : 10.6253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.978561 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.029389 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.037943 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.018860 | | 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | 0.019902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018740 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -109.6678431929 Total MP2 energy: -110.0131629220 Total CC2 energy: -110.0143865241 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4525870 | 12.31552 | 99331.358 | 97.32 | | ^1A1 | 2 | 0.5564365 | 15.14141 | 122123.696 | 98.05 | | ^1A1 | 3 | 0.6343130 | 17.26053 | 139215.602 | 96.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4258476 | 11.58790 | 93462.741 | 99.40 | | ^3A1 | 2 | 0.4847570 | 13.19091 | 106391.855 | 99.53 | | ^3A1 | 3 | 0.5980997 | 16.27512 | 131267.711 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4314198 | 11.73953 | 94685.698 | 96.95 | | ^1B1 | 2 | 0.6273589 | 17.07130 | 137689.361 | 95.94 | | ^1B1 | 3 | 0.6582517 | 17.91194 | 144469.544 | 97.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3890488 | 10.58656 | 85386.342 | 99.50 | | ^3B1 | 2 | 0.5962612 | 16.22509 | 130864.204 | 99.43 | | ^3B1 | 3 | 0.6201278 | 16.87453 | 136102.312 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4314198 | 11.73953 | 94685.698 | 96.95 | | ^1B2 | 2 | 0.6273589 | 17.07130 | 137689.361 | 95.94 | | ^1B2 | 3 | 0.6582517 | 17.91194 | 144469.544 | 97.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3890488 | 10.58656 | 85386.342 | 99.50 | | ^3B2 | 2 | 0.5962612 | 16.22509 | 130864.204 | 99.43 | | ^3B2 | 3 | 0.6201278 | 16.87453 | 136102.312 | 98.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8953304 | 24.36318 | 196502.300 | 97.17 | | ^1A2 | 2 | 0.9636362 | 26.22187 | 211493.694 | 96.11 | | ^1A2 | 3 | 0.9659856 | 26.28581 | 212009.334 | 96.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8616479 | 23.44663 | 189109.849 | 99.55 | | ^3A2 | 2 | 0.9567303 | 26.03396 | 209978.022 | 98.77 | | ^3A2 | 3 | 0.9661798 | 26.29109 | 212051.951 | 98.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.5617995540 2 ^1A1 -109.4579500175 3 ^1A1 -109.3800735644 1 ^3A1 -109.5885389372 2 ^3A1 -109.5296295617 3 ^3A1 -109.4162868175 1 ^1B1 -109.5829667352 2 ^1B1 -109.3870276281 3 ^1B1 -109.3561348403 1 ^3B1 -109.6253377199 2 ^3B1 -109.4181253320 3 ^3B1 -109.3942587559 1 ^1B2 -109.5829667352 2 ^1B2 -109.3870276281 3 ^1B2 -109.3561348403 1 ^3B2 -109.6253377199 2 ^3B2 -109.4181253320 3 ^3B2 -109.3942587559 1 ^1A2 -109.1190561602 2 ^1A2 -109.0507503434 3 ^1A2 -109.0484009109 1 ^3A2 -109.1527386465 2 ^3A2 -109.0576562515 3 ^3A2 -109.0482067355 Total SCF energy: -109.6678431929 Total RSTAR energy: -110.0143865241 Total CCSD energy: -110.0257647216 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4513742 | 12.28252 | 99065.196 | 96.35 | | ^1A1 | 2 | 0.5518361 | 15.01622 | 121114.029 | 96.82 | | ^1A1 | 3 | 0.6402077 | 17.42094 | 140509.359 | 95.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4256716 | 11.58311 | 93424.110 | 99.23 | | ^3A1 | 2 | 0.4842911 | 13.17823 | 106289.620 | 99.36 | | ^3A1 | 3 | 0.6014552 | 16.36643 | 132004.161 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4278615 | 11.64270 | 93904.749 | 95.54 | | ^1B1 | 2 | 0.6328744 | 17.22139 | 138899.877 | 95.78 | | ^1B1 | 3 | 0.6567830 | 17.87197 | 144147.198 | 96.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3877431 | 10.55103 | 85099.764 | 99.28 | | ^3B1 | 2 | 0.5944077 | 16.17466 | 130457.408 | 99.17 | | ^3B1 | 3 | 0.6248300 | 17.00249 | 137134.338 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4278615 | 11.64270 | 93904.749 | 95.54 | | ^1B2 | 2 | 0.6328744 | 17.22139 | 138899.877 | 95.78 | | ^1B2 | 3 | 0.6567830 | 17.87197 | 144147.198 | 96.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3877431 | 10.55103 | 85099.764 | 99.28 | | ^3B2 | 2 | 0.5944077 | 16.17466 | 130457.408 | 99.17 | | ^3B2 | 3 | 0.6248300 | 17.00249 | 137134.338 | 98.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8835746 | 24.04329 | 193922.207 | 92.13 | | ^1A2 | 2 | 0.9593115 | 26.10419 | 210544.529 | 92.43 | | ^1A2 | 3 | 0.9652658 | 26.26622 | 211851.348 | 95.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8579338 | 23.34557 | 188294.711 | 99.25 | | ^3A2 | 2 | 0.9551594 | 25.99121 | 209633.264 | 98.45 | | ^3A2 | 3 | 0.9585868 | 26.08447 | 210385.476 | 96.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.5743904719 2 ^1A1 -109.4739285976 3 ^1A1 -109.3855569718 1 ^3A1 -109.6000931510 2 ^3A1 -109.5414735750 3 ^3A1 -109.4243095048 1 ^1B1 -109.5979031995 2 ^1B1 -109.3928903118 3 ^1B1 -109.3689817545 1 ^3B1 -109.6380216633 2 ^3B1 -109.4313570309 3 ^3B1 -109.4009346968 1 ^1B2 -109.5979031995 2 ^1B2 -109.3928903118 3 ^1B2 -109.3689817545 1 ^3B2 -109.6380216633 2 ^3B2 -109.4313570309 3 ^3B2 -109.4009346968 1 ^1A2 -109.1421901232 2 ^1A2 -109.0664532527 3 ^1A2 -109.0604989477 1 ^3A2 -109.1678308857 2 ^3A2 -109.0706052831 3 ^3A2 -109.0671779531 Total SCF energy: -109.6678431929 Total RSTAR energy: -110.0257647216 Total CC3 energy: -110.0334965699 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4506989 | 12.26414 | 98916.980 | 95.63 | | ^1A1 | 2 | 0.5505364 | 14.98086 | 120828.770 | 96.42 | | ^1A1 | 3 | 0.6381940 | 17.36614 | 140067.396 | 94.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4257833 | 11.58615 | 93448.626 | 99.09 | | ^3A1 | 2 | 0.4850335 | 13.19843 | 106452.537 | 99.25 | | ^3A1 | 3 | 0.6010217 | 16.35463 | 131909.005 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4273449 | 11.62865 | 93791.367 | 94.84 | | ^1B1 | 2 | 0.6312779 | 17.17794 | 138549.479 | 94.43 | | ^1B1 | 3 | 0.6561514 | 17.85479 | 144008.577 | 96.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3882666 | 10.56527 | 85214.672 | 99.17 | | ^3B1 | 2 | 0.5941519 | 16.16770 | 130401.267 | 99.02 | | ^3B1 | 3 | 0.6234300 | 16.96439 | 136827.078 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4273449 | 11.62865 | 93791.367 | 94.84 | | ^1B2 | 2 | 0.6312779 | 17.17794 | 138549.479 | 94.43 | | ^1B2 | 3 | 0.6561514 | 17.85479 | 144008.577 | 96.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3882666 | 10.56527 | 85214.672 | 99.17 | | ^3B2 | 2 | 0.5941519 | 16.16770 | 130401.267 | 99.02 | | ^3B2 | 3 | 0.6234300 | 16.96439 | 136827.078 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8778713 | 23.88809 | 192670.489 | 86.28 | | ^1A2 | 2 | 0.9528982 | 25.92968 | 209136.982 | 85.47 | | ^1A2 | 3 | 0.9623527 | 26.18695 | 211212.001 | 92.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8579001 | 23.34465 | 188287.310 | 99.12 | | ^3A2 | 2 | 0.9443534 | 25.69716 | 207261.617 | 87.58 | | ^3A2 | 3 | 0.9528814 | 25.92922 | 209133.299 | 97.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.5827976425 2 ^1A1 -109.4829601798 3 ^1A1 -109.3953025518 1 ^3A1 -109.6077132950 2 ^3A1 -109.5484631190 3 ^3A1 -109.4324749141 1 ^1B1 -109.6061516543 2 ^1B1 -109.4022186880 3 ^1B1 -109.3773452071 1 ^3B1 -109.6452299521 2 ^3B1 -109.4393446764 3 ^3B1 -109.4100665254 1 ^1B2 -109.6061516543 2 ^1B2 -109.4022186880 3 ^1B2 -109.3773452071 1 ^3B2 -109.6452299521 2 ^3B2 -109.4393446764 3 ^3B2 -109.4100665254 1 ^1A2 -109.1556252228 2 ^1A2 -109.0805983579 3 ^1A2 -109.0711438732 1 ^3A2 -109.1755964550 2 ^3A2 -109.0891431483 3 ^3A2 -109.0806151396 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 18142.210 1823.445 Date and time (Linux) : Wed Oct 9 15:11:34 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 2 minutes 23 seconds Total wall time used in DALTON: 30 minutes 24 seconds Date and time (Linux) : Wed Oct 9 15:11:34 2019 Host name : nazare064.cluster