************************************************************************ *************** 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 14:39:40 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.900 ******************************************************************* *********** 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-pVDZ" 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 0.81443362 Isotope 1 6 : 0.00000000 0.00000000 -1.08556638 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 -1.0855663788 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8144336212 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 : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.930962 0.000000 1.000000 0.000000 IC 6.930962 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 72916.15 MHz ( 2.432221 cm-1) @ Nuclear repulsion energy : 25.263157894737 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 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 0.00207070 0.00526319 0.01755610 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 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 -20.688874 -11.358512 -1.630637 -0.790807 -0.431393 -0.104678 Huckel EWMO eigenvalues for symmetry : 2 -0.743665 -0.279435 Huckel EWMO eigenvalues for symmetry : 3 -0.743665 -0.279435 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:39:40 2019 Host name : nazare065.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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.344327820 2.57D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.004379 @ MULPOP C 0.08; O -0.08; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.695425431 5.62D-01 -3.51D-01 5 1 1 0 Virial theorem: -V/T = 1.988158 @ MULPOP C -0.01; O 0.01; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -112.710614950 1.45D-01 -1.52D-02 5 1 1 0 Virial theorem: -V/T = 1.994946 @ MULPOP C -0.06; O 0.06; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.711935778 7.43D-02 -1.32D-03 5 1 1 0 Virial theorem: -V/T = 1.993557 @ MULPOP C -0.02; O 0.02; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.712186466 9.03D-03 -2.51D-04 5 1 1 0 Virial theorem: -V/T = 1.994169 @ MULPOP C -0.04; O 0.04; ----------------------------------------------------------------------------- @ 6 -112.712192676 1.08D-03 -6.21D-06 5 1 1 0 Virial theorem: -V/T = 1.994115 @ MULPOP C -0.04; O 0.04; ----------------------------------------------------------------------------- @ 7 -112.712192756 9.17D-05 -7.99D-08 5 1 1 0 Virial theorem: -V/T = 1.994122 @ MULPOP C -0.04; O 0.04; ----------------------------------------------------------------------------- @ 8 -112.712192756 9.39D-06 -6.21D-10 5 1 1 0 Virial theorem: -V/T = 1.994122 @ MULPOP C -0.04; O 0.04; ----------------------------------------------------------------------------- @ 9 -112.712192756 1.48D-06 -7.96D-12 5 1 1 0 Virial theorem: -V/T = 1.994122 @ MULPOP C -0.04; O 0.04; ----------------------------------------------------------------------------- @ 10 -112.712192756 4.56D-07 -2.56D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.712192756454 4.56D-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 -20.66559075 -11.31783782 -1.61055221 -0.81353108 -0.53095296 0.38627169 0.66356512 1.00565523 1.26660984 1.34579001 1.85973852 2.57747870 2.76493690 2.96418283 4.04750417 6.15678715 2 B1 -0.69323455 0.20786320 0.67745295 1.20265260 1.67632930 3.55538662 3 B2 -0.69323455 0.20786320 0.67745295 1.20265260 1.67632930 3.55538662 4 A2 1.34579001 2.96418283 E(LUMO) : 0.20786320 au (symmetry 2) - E(HOMO) : -0.53095296 au (symmetry 1) ------------------------------------------ gap : 0.73881616 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.712192756454 @ Nuclear repulsion: 25.263157894737 @ Electronic energy: -137.975350651191 @ Final gradient norm: 0.000000455896 Date and time (Linux) : Wed Oct 9 14:39:40 2019 Host name : nazare065.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 -0.0002 1.0010 -0.0297 0.0028 -0.0078 0.0443 0.4538 2 C :s -0.0009 0.0093 0.4657 -0.4814 0.6078 0.1406 2.0046 3 C :s 0.0016 0.0002 -0.1929 0.2108 0.2623 -1.9739 -3.0502 4 C :pz -0.0011 0.0065 0.3626 -0.2327 -0.6635 -0.1144 -0.8311 5 C :pz 0.0010 -0.0021 -0.1553 0.1438 0.1412 -1.7282 0.8303 6 C :dxx 0.0001 -0.0017 -0.0116 0.0043 0.0078 0.0330 0.1604 7 C :dyy 0.0001 -0.0017 -0.0116 0.0043 0.0078 0.0330 0.1604 8 C :dzz -0.0004 0.0000 0.0277 -0.0097 -0.0200 -0.0122 0.1724 9 O :s 1.0009 -0.0010 -0.0155 0.0031 0.0014 -0.0727 -0.0353 10 O :s 0.0063 0.0021 0.8060 0.4661 -0.1147 0.1507 -0.0587 11 O :s -0.0031 -0.0061 -0.1950 0.1555 0.0262 2.0718 0.3507 12 O :pz -0.0031 -0.0021 -0.2890 0.7932 0.2791 -0.0115 0.2035 13 O :pz 0.0020 0.0032 0.1223 -0.1015 -0.0353 -0.4580 -0.3298 14 O :dxx -0.0009 -0.0001 -0.0046 0.0061 0.0046 -0.0317 -0.0079 15 O :dyy -0.0009 -0.0001 -0.0046 0.0061 0.0046 -0.0317 -0.0079 16 O :dzz -0.0002 0.0006 0.0204 -0.0186 -0.0114 0.0019 0.0034 Orbital 8 9 10 11 12 13 14 1 C :s 0.5864 0.2789 -0.0000 -0.3401 0.0459 -0.0723 0.0000 2 C :s 2.1973 1.3317 -0.0000 -1.3944 -1.3332 1.1557 0.0000 3 C :s -0.9539 -1.4847 -0.0000 -1.4355 0.2439 0.1914 -0.0000 4 C :pz 0.6434 1.0352 0.0000 -0.7434 -0.5045 -1.3892 0.0000 5 C :pz -0.1292 -1.1265 -0.0000 -1.0681 0.3420 0.2226 0.0000 6 C :dxx -0.0050 0.2501 0.4867 0.1424 0.7027 -0.4359 0.1535 7 C :dyy -0.0050 0.2501 -0.4867 0.1424 0.7027 -0.4359 -0.1535 8 C :dzz 0.1817 -0.3720 0.0000 -0.1659 -0.0565 -1.2721 -0.0000 9 O :s -0.0308 -0.0002 -0.0000 -0.7308 0.5623 0.4414 0.0000 10 O :s -0.3045 -0.3418 -0.0000 -2.8028 2.2115 1.6274 0.0000 11 O :s -0.8144 0.6707 0.0000 6.3230 -2.5415 -0.0531 -0.0000 12 O :pz -0.7182 0.5670 0.0000 -0.5410 -1.0408 -0.9830 -0.0000 13 O :pz 2.0803 -0.0160 -0.0000 -0.6997 1.3590 0.0731 0.0000 14 O :dxx -0.0306 -0.0375 0.0529 -0.0917 0.1058 0.0613 -0.5076 15 O :dyy -0.0306 -0.0375 -0.0529 -0.0917 0.1058 0.0613 0.5076 16 O :dzz -0.0097 0.0759 -0.0000 -0.2394 0.0012 0.0070 0.0000 Orbital 15 1 C :s 0.9218 2 C :s 3.5463 3 C :s -1.0385 4 C :pz 2.0444 5 C :pz -0.5214 6 C :dxx -0.1552 7 C :dyy -0.1552 8 C :dzz 0.1808 9 O :s 0.1583 10 O :s 0.4659 11 O :s -2.8759 12 O :pz 0.7578 13 O :pz 0.9559 14 O :dxx 0.3799 15 O :dyy 0.3799 16 O :dzz -0.7313 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.4796 -0.5822 1.5550 0.1629 0.0099 0.7243 2 C :px -0.1149 -0.6207 -1.6585 -0.8127 0.2269 -0.0943 3 C :dxz 0.0669 0.0051 0.0157 -0.4037 1.0783 0.7696 4 O :px 0.7993 0.5108 -0.0263 -1.2230 -0.7955 -0.1703 5 O :px -0.0467 0.3463 -0.0944 2.0528 0.1628 -0.5130 6 O :dxz -0.0358 0.0063 -0.0645 0.0077 -0.0828 1.1973 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.4796 -0.5822 1.5550 0.1629 0.0099 0.7243 2 C :py -0.1149 -0.6207 -1.6585 -0.8127 0.2269 -0.0943 3 C :dyz 0.0669 0.0051 0.0157 -0.4037 1.0783 0.7696 4 O :py 0.7993 0.5108 -0.0263 -1.2230 -0.7955 -0.1703 5 O :py -0.0467 0.3463 -0.0944 2.0528 0.1628 -0.5130 6 O :dyz -0.0358 0.0063 -0.0645 0.0077 -0.0828 1.1973 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9734 -0.3071 2 O :dxy -0.1058 1.0152 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:39:40 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6656 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3178 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -112.9821192344002156 Iter. 1: Coupled cluster CC2 energy : -112.9819020102919893 Iter. 2: Coupled cluster CC2 energy : -112.9852192250815364 Iter. 3: Coupled cluster CC2 energy : -112.9859581854803707 Iter. 4: Coupled cluster CC2 energy : -112.9859095738019477 Iter. 5: Coupled cluster CC2 energy : -112.9859059587179217 Iter. 6: Coupled cluster CC2 energy : -112.9859069901916371 Iter. 7: Coupled cluster CC2 energy : -112.9859068684956327 Iter. 8: Coupled cluster CC2 energy : -112.9859068321602251 Iter. 9: Coupled cluster CC2 energy : -112.9859068380776392 CC2 energy converged to within 0.10D-07 is -112.985906838078 Final 2-norm of the CC vector function: 3.08266046D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7121927565 Total MP2 energy: -112.9821192344 Total CC2 energy: -112.9859068381 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5003765870 13.6159395587 2 0.5852479017 15.9254055115 3 0.6600399827 17.9606015621 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.485530251070159 @@ 1 2 -112.400658936367378 @@ 1 3 -112.325866855418099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6216 % Double Excitation Contribution : 2.3784 % ||T1||/||T2|| : 6.4066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.687042 | | 3 3 | 1 1 | 39 | | 0.687042 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.054880 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.054880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6735 % Double Excitation Contribution : 3.3265 % ||T1||/||T2|| : 5.3909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.921154 | | 2 2 | 1 1 | 34 | | 0.237817 | | 3 3 | 1 1 | 39 | | 0.237817 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.086244 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.059171 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.046416 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.059171 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.046416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196645 Printed all double excitations greater than 0.036477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2805 % Double Excitation Contribution : 3.7195 % ||T1||/||T2|| : 5.0877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.330117 | | 2 2 | 1 1 | 34 | | 0.620534 | | 3 3 | 1 1 | 39 | | 0.620534 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.060327 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.098369 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.060327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.196245 Printed all double excitations greater than 0.038572 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4208511196 11.4519415096 2 0.4570210759 12.4361760872 3 0.5572980223 15.1648506029 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.565055718514543 @@ 1 2 -112.528885762219886 @@ 1 3 -112.428608815826948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3585 % Double Excitation Contribution (+/-): 0.3000 % / 0.3414 % ||T1||/||T2|| : 12.4457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.683665 | | 3 3 | 1 1 | 39 | | 0.683665 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.035799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2759 % Double Excitation Contribution (+/-): 0.1651 % / 0.5591 % ||T1||/||T2|| : 11.7088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.687956 | | 3 3 | 1 1 | 39 | | -0.687956 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.042431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1007 % Double Excitation Contribution (+/-): 0.2454 % / 0.6540 % ||T1||/||T2|| : 10.4972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.987925 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.032404 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027276 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.024154 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027276 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.024154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018967 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3795863247 10.3290693230 2 0.5843654803 15.9013936047 3 0.7514950624 20.4492208760 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.606320513349118 @@ 2 2 -112.401541357733919 @@ 2 3 -112.234411775634570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8276 % Double Excitation Contribution : 3.1724 % ||T1||/||T2|| : 5.5247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.954774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.040302 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.040929 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045271 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.050279 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.065812 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.049935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5230 % Double Excitation Contribution : 5.4770 % ||T1||/||T2|| : 4.1543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.942145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.094000 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.111877 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.066650 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.051047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.194446 Printed all double excitations greater than 0.046806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7696 % Double Excitation Contribution : 3.2304 % ||T1||/||T2|| : 5.4732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.974267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 3 3 | 15 24 | 659 | -0.038177 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.081699 | | 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | -0.050288 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | 0.066056 | | 2 1 1 1 | 4 3 3 3 | 14 25 | 686 | -0.042199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196743 Printed all double excitations greater than 0.035947 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2818231857 7.6687989854 2 0.5269327598 14.3385697794 3 0.7245933329 19.7171875772 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.704083652376980 @@ 2 2 -112.458974078289174 @@ 2 3 -112.261313505189705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4247 % Double Excitation Contribution (+/-): 0.1478 % / 0.4274 % ||T1||/||T2|| : 13.1462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.974647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019464 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.015689 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.024955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5043 % Double Excitation Contribution (+/-): 0.4454 % / 1.0503 % ||T1||/||T2|| : 8.1154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.970093 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.039319 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.048197 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.041641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0760 % Double Excitation Contribution (+/-): 0.2596 % / 0.6644 % ||T1||/||T2|| : 10.3549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.957740 | | 2 1 | 2 3 | 12 | | 0.228343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | -0.035136 | | 2 1 1 1 | 4 3 2 3 | 9 25 | (-) 681 | 0.021588 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | 0.026564 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | -0.031431 | | 2 1 1 1 | 4 3 3 3 | 14 25 | (-) 686 | 0.020307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019225 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3795863247 10.3290693230 2 0.5843654803 15.9013936047 3 0.7514950624 20.4492208760 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.606320513349118 @@ 3 2 -112.401541357733919 @@ 3 3 -112.234411775634570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8276 % Double Excitation Contribution : 3.1724 % ||T1||/||T2|| : 5.5247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.954774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.050279 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.040929 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045271 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.049935 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.040302 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.065812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5230 % Double Excitation Contribution : 5.4770 % ||T1||/||T2|| : 4.1543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.942145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.111877 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.051047 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.094000 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.066650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.194446 Printed all double excitations greater than 0.046806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7696 % Double Excitation Contribution : 3.2304 % ||T1||/||T2|| : 5.4732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.974267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | 0.066056 | | 3 1 1 1 | 1 6 3 3 | 11 28 | 767 | -0.042199 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.081699 | | 4 1 2 1 | 2 5 1 3 | 17 27 | 745 | -0.038177 | | 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | -0.050288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196743 Printed all double excitations greater than 0.035947 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2818231857 7.6687989854 2 0.5269327598 14.3385697794 3 0.7245933329 19.7171875772 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.704083652376966 @@ 3 2 -112.458974078289174 @@ 3 3 -112.261313505189705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4247 % Double Excitation Contribution (+/-): 0.1478 % / 0.4274 % ||T1||/||T2|| : 13.1462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.974647 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019464 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.024955 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.015689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5043 % Double Excitation Contribution (+/-): 0.4454 % / 1.0503 % ||T1||/||T2|| : 8.1154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.970093 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.041641 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.048197 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.039319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0760 % Double Excitation Contribution (+/-): 0.2596 % / 0.6644 % ||T1||/||T2|| : 10.3549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.957740 | | 3 1 | 2 3 | 12 | | 0.228343 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | -0.031431 | | 3 1 1 1 | 1 6 3 3 | 11 28 | (-) 767 | 0.020307 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | -0.035136 | | 4 1 2 1 | 1 6 1 3 | 16 28 | (-) 772 | 0.021588 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | -0.026564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019225 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4888899696 13.3033727980 2 0.5003756911 13.6159151792 3 0.9466053951 25.7584431014 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.497016868521428 @@ 4 2 -112.485531147000344 @@ 4 3 -112.039301442973724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3753 % Double Excitation Contribution : 2.6247 % ||T1||/||T2|| : 6.0909 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 | 12 | | 0.684440 | | 3 2 | 1 1 | 7 | | -0.684440 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.048762 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.048762 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.048764 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.048763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8238 % Double Excitation Contribution : 3.1762 % ||T1||/||T2|| : 5.5213 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 | 12 | | 0.684217 | | 3 2 | 1 1 | 7 | | 0.684244 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.036974 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.057337 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.051972 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.051970 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1763 % Double Excitation Contribution : 4.8237 % ||T1||/||T2|| : 4.4420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.680333 | | 3 2 | 2 1 | 8 | | 0.680322 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.072334 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.073656 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.072334 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.073656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043926 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4570199382 12.4361451302 2 0.4864487222 13.2369430775 3 0.9371518462 25.5011989487 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.528886899870713 @@ 4 2 -112.499458115906151 @@ 4 3 -112.048754991925733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2758 % Double Excitation Contribution (+/-): 0.1651 % / 0.5591 % ||T1||/||T2|| : 11.7086 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 | 12 | | 0.687964 | | 3 2 | 1 1 | 7 | | 0.687948 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.022549 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.019879 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.019880 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.022549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0764 % Double Excitation Contribution (+/-): 0.1912 % / 0.7324 % ||T1||/||T2|| : 10.3574 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 | 12 | | -0.690330 | | 3 2 | 1 1 | 7 | | 0.690332 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.027237 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.021829 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.021828 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.027237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6511 % Double Excitation Contribution (+/-): 0.2940 % / 1.0550 % ||T1||/||T2|| : 8.5517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.689945 | | 3 2 | 2 1 | 8 | | 0.689951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.033900 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.034597 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.033903 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.034599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023229 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.9859068380776392 Iter. 1: Coupled cluster CCSD energy : -112.9861642561936179 Iter. 2: Coupled cluster CCSD energy : -112.9924457556768971 Iter. 3: Coupled cluster CCSD energy : -112.9929147443970834 Iter. 4: Coupled cluster CCSD energy : -112.9929514511198221 Iter. 5: Coupled cluster CCSD energy : -112.9929732027723901 Iter. 6: Coupled cluster CCSD energy : -112.9929702746073445 Iter. 7: Coupled cluster CCSD energy : -112.9929703121914883 Iter. 8: Coupled cluster CCSD energy : -112.9929703136268273 CCSD energy converged to within 0.10D-07 is -112.992970313627 Final 2-norm of the CC vector function: 4.22256266D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7121927565 Total RSTAR energy: -112.9859068381 Total CCSD energy: -112.9929703136 +--------------------------------------------+ ! 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: 1937 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 0.4866683553 13.2429195992 2 0.5826686992 15.8552218417 3 0.6628520349 18.0371213950 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.506301958317337 @@ 1 2 -112.410301614404347 @@ 1 3 -112.330118278762512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4762 % Double Excitation Contribution : 4.5238 % ||T1||/||T2|| : 4.5940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.678012 | | 3 3 | 1 1 | 39 | | 0.678012 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.075922 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.075922 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.057872 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.057872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195424 Printed all double excitations greater than 0.042539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4952 % Double Excitation Contribution : 5.5048 % ||T1||/||T2|| : 4.1432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.919185 | | 2 2 | 1 1 | 34 | | 0.218615 | | 3 3 | 1 1 | 39 | | 0.218615 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.110835 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.076812 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.062493 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.076812 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.062493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.194417 Printed all double excitations greater than 0.046925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3429 % Double Excitation Contribution : 5.6571 % ||T1||/||T2|| : 4.0837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.289744 | | 2 2 | 1 1 | 34 | | 0.619520 | | 3 3 | 1 1 | 39 | | 0.619520 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.072950 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.084003 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.072950 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.064773 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.064773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.194261 Printed all double excitations greater than 0.047569 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.4118539487 11.2071160363 2 0.4496861875 12.2365836232 3 0.5547429599 15.0953238207 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.581116364933408 @@ 1 2 -112.543284126080010 @@ 1 3 -112.438227353686869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2036 % Double Excitation Contribution (+/-): 0.3372 % / 0.4593 % ||T1||/||T2|| : 11.1606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.682643 | | 3 3 | 1 1 | 39 | | 0.682643 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.039197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0498 % Double Excitation Contribution (+/-): 0.1378 % / 0.8124 % ||T1||/||T2|| : 10.2099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.686331 | | 3 3 | 1 1 | 39 | | -0.686331 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.052105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5630 % Double Excitation Contribution (+/-): 0.2019 % / 1.2351 % ||T1||/||T2|| : 8.2819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.986269 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.041965 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.038214 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.032950 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.038214 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.032950 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.029153 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.029153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023975 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3758758049 10.2281009416 2 0.5818196720 15.8321186352 3 0.7447038395 20.2644222994 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.617094508754747 @@ 2 2 -112.411150641643687 @@ 2 3 -112.248266474120697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6662 % Double Excitation Contribution : 5.3338 % ||T1||/||T2|| : 4.2129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.947131 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.050636 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.057966 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.057599 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.108896 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.064738 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.050236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.194593 Printed all double excitations greater than 0.046190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2400 % Double Excitation Contribution : 8.7600 % ||T1||/||T2|| : 3.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.929388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.087140 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.121819 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.142082 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.076166 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.069043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.191039 Printed all double excitations greater than 0.059195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9229 % Double Excitation Contribution : 5.0771 % ||T1||/||T2|| : 4.3239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.963621 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.075617 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.093918 | | 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | -0.055825 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | 0.061984 | | 1 1 2 1 | 10 2 1 3 | 25 24 | 669 | 0.048380 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.054240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045065 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2816812391 7.6649364221 2 0.5276449780 14.3579502237 3 0.7173763891 19.5208045469 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.711289074518703 @@ 2 2 -112.465325335595850 @@ 2 3 -112.275593924530014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1303 % Double Excitation Contribution (+/-): 0.1383 % / 0.7314 % ||T1||/||T2|| : 10.6760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026621 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.037396 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.026617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3441 % Double Excitation Contribution (+/-): 0.3260 % / 1.3299 % ||T1||/||T2|| : 7.7065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.967354 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.032858 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.049731 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.042109 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.031943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4261 % Double Excitation Contribution (+/-): 0.2420 % / 1.3320 % ||T1||/||T2|| : 7.9079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.962015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.036968 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | -0.043489 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | -0.031502 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.043813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025091 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3758758049 10.2281009416 2 0.5818196720 15.8321186352 3 0.7447038395 20.2644222994 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.617094508754747 @@ 3 2 -112.411150641643687 @@ 3 3 -112.248266474120697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6662 % Double Excitation Contribution : 5.3338 % ||T1||/||T2|| : 4.2129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.947131 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.057599 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.050636 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.057966 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.064738 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.108896 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.050236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.194593 Printed all double excitations greater than 0.046190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2400 % Double Excitation Contribution : 8.7600 % ||T1||/||T2|| : 3.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.929388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.121819 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.076166 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.087140 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.142082 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.069043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.191039 Printed all double excitations greater than 0.059195 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9229 % Double Excitation Contribution : 5.0771 % ||T1||/||T2|| : 4.3239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.963621 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.075617 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | 0.061984 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.093918 | | 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | -0.055825 | | 1 1 3 1 | 10 5 1 3 | 27 27 | 755 | 0.048380 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.054240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045065 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.2816812391 7.6649364221 2 0.5276449780 14.3579502237 3 0.7173763891 19.5208045469 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.711289074518703 @@ 3 2 -112.465325335595850 @@ 3 3 -112.275593924530014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1303 % Double Excitation Contribution (+/-): 0.1383 % / 0.7314 % ||T1||/||T2|| : 10.6760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972865 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026621 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.037396 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.026617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3441 % Double Excitation Contribution (+/-): 0.3260 % / 1.3299 % ||T1||/||T2|| : 7.7065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.967354 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.042109 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.031943 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.049731 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.032858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4261 % Double Excitation Contribution (+/-): 0.2420 % / 1.3320 % ||T1||/||T2|| : 7.9079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.962015 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.036968 | | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | -0.031502 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | -0.043489 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.043813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025091 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.4819669836 13.1149887660 2 0.4866680607 13.2429115830 3 0.8391592501 22.8346847680 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.511003330072924 @@ 4 2 -112.506302252904021 @@ 4 3 -112.153811063520578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0872 % Double Excitation Contribution : 3.9128 % ||T1||/||T2|| : 4.9555 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 | 12 | | 0.678847 | | 3 2 | 1 1 | 7 | | -0.678847 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.063750 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.063750 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.063750 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.063750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.196048 Printed all double excitations greater than 0.039562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6071 % Double Excitation Contribution : 6.3929 % ||T1||/||T2|| : 3.8265 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 | 12 | | 0.671343 | | 3 2 | 1 1 | 7 | | 0.671343 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.114601 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.079824 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.070534 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.070534 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.079824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.193502 Printed all double excitations greater than 0.050568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1918 % Double Excitation Contribution : 97.8082 % ||T1||/||T2|| : 0.1497 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 | 12 | | 0.060386 | | 3 2 | 1 1 | 7 | | 0.060386 | | 4 1 | 1 2 | 3 | | 0.039083 | | 4 1 | 1 3 | 5 | | 0.112881 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.299228 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.299228 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.827282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.029609 Printed all double excitations greater than 0.197796 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.4496879552 12.2366317238 2 0.4730823375 12.8732252481 3 0.7983120350 21.7231755033 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.543282358417557 @@ 4 2 -112.519887976145640 @@ 4 3 -112.194658278646642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0499 % Double Excitation Contribution (+/-): 0.1378 % / 0.8123 % ||T1||/||T2|| : 10.2104 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 | 12 | | 0.686327 | | 3 2 | 1 1 | 7 | | 0.686327 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.029721 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.022381 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.022381 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.029721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3273 % Double Excitation Contribution (+/-): 0.1596 % / 1.5131 % ||T1||/||T2|| : 7.6670 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 | 12 | | -0.686602 | | 3 2 | 1 1 | 7 | | 0.686602 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.059740 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.037828 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.037828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198320 Printed all double excitations greater than 0.025867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9027 % Double Excitation Contribution (+/-): 6.7966 % / 90.3007 % ||T1||/||T2|| : 0.1729 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 | 12 | | -0.116428 | | 3 2 | 1 1 | 7 | | 0.116428 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.308537 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.237664 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.308538 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.773666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.034075 Printed all double excitations greater than 0.197076 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.9929703136268273 Iter. 1: Coupled cluster CC3 energy : -113.0017119231199842 Iter. 2: Coupled cluster CC3 energy : -113.0013521464283173 Iter. 3: Coupled cluster CC3 energy : -113.0016459876347881 Iter. 4: Coupled cluster CC3 energy : -113.0016984117397527 Iter. 5: Coupled cluster CC3 energy : -113.0016951623286303 Iter. 6: Coupled cluster CC3 energy : -113.0016962600617489 Iter. 7: Coupled cluster CC3 energy : -113.0016963400495627 Iter. 8: Coupled cluster CC3 energy : -113.0016963532096099 Iter. 9: Coupled cluster CC3 energy : -113.0016963561341186 CC3 energy converged to within 0.10D-07 is -113.001696356134 Final 2-norm of the CC vector function: 1.83317991D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.7121927565 Total RSTAR energy: -112.9929703136 Total CC3 energy: -113.0016963561 +--------------------------------------------+ ! 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: 1937 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= 0.662852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4849302564 13.1956235216 2 0.5777104651 15.7203014275 3 0.6573808194 17.8882420477 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.516766099746846 @@ 1 2 -112.423985891052112 @@ 1 3 -112.344315536780812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6545 % Double Excitation Contribution : 5.3455 % ||T1||/||T2|| : 4.2080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.675331 | | 3 3 | 1 1 | 39 | | 0.675331 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.082821 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.082821 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070465 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.070465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194581 Printed all double excitations greater than 0.046240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5474 % Double Excitation Contribution : 6.4526 % ||T1||/||T2|| : 3.8076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.918720 | | 2 2 | 1 1 | 34 | | 0.208987 | | 3 3 | 1 1 | 39 | | 0.208987 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.116889 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.085632 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.068005 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.085632 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.068005 | | 1 2 2 1 | 1 1 1 3 | 16 11 | 1077 | -0.050985 | | 1 3 3 1 | 1 1 1 3 | 18 11 | 1516 | -0.050985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.193440 Printed all double excitations greater than 0.050804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6097 % Double Excitation Contribution : 7.3903 % ||T1||/||T2|| : 3.5399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.293761 | | 2 2 | 1 1 | 34 | | 0.614163 | | 3 3 | 1 1 | 39 | | 0.614163 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.084025 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.099465 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.084025 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.084448 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.084448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.192468 Printed all double excitations greater than 0.054370 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= 0.657381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484937 13.195805 2 0.577725 15.720692 3 0.657380 17.888220 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.344316329078865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6545 % Double Excitation Contribution : 5.3455 % ||T1||/||T2|| : 4.2080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.675331 | | 3 3 | 1 1 | 39 | | 0.675331 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.082821 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.082821 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070465 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.070465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194581 Printed all double excitations greater than 0.046240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5474 % Double Excitation Contribution : 6.4526 % ||T1||/||T2|| : 3.8076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.918699 | | 2 2 | 1 1 | 34 | | 0.209033 | | 3 3 | 1 1 | 39 | | 0.209033 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.116887 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.085632 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.068004 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.085632 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.068004 | | 1 2 2 1 | 1 1 1 3 | 16 11 | 1077 | -0.050985 | | 1 3 3 1 | 1 1 1 3 | 18 11 | 1516 | -0.050985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.193440 Printed all double excitations greater than 0.050804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6126 % Double Excitation Contribution : 7.3874 % ||T1||/||T2|| : 3.5407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | -0.293790 | | 2 2 | 1 1 | 34 | | 0.614173 | | 3 3 | 1 1 | 39 | | 0.614173 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.083997 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.099421 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.083997 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.084441 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.084441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.192471 Printed all double excitations greater than 0.054359 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= 0.577725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485105 13.200382 2 0.577960 15.727084 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= 0.577960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485105 13.200375 2 0.577959 15.727069 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.423737192923966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6875 % Double Excitation Contribution : 5.3125 % ||T1||/||T2|| : 4.2218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.675447 | | 3 3 | 1 1 | 39 | | 0.675447 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.082542 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.082542 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.069974 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.069974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194615 Printed all double excitations greater than 0.046098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5770 % Double Excitation Contribution : 6.4230 % ||T1||/||T2|| : 3.8169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.918607 | | 2 2 | 1 1 | 34 | | 0.209574 | | 3 3 | 1 1 | 39 | | 0.209574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.116703 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.085380 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.067840 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.085380 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.067840 | | 1 2 2 1 | 1 1 1 3 | 16 11 | 1077 | -0.050747 | | 1 3 3 1 | 1 1 1 3 | 18 11 | 1516 | -0.050747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.193470 Printed all double excitations greater than 0.050687 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485285 13.205268 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485284 13.205262 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.516411879314177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7213 % Double Excitation Contribution : 5.2787 % ||T1||/||T2|| : 4.2361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.675565 | | 3 3 | 1 1 | 39 | | 0.675565 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.082258 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.082258 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.069446 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.069446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194650 Printed all double excitations greater than 0.045951 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.554743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4139084245 11.2630211656 2 0.4506497355 12.2628030968 3 0.5496042129 14.9554914018 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.587787931678065 @@ 1 2 -112.551046620636029 @@ 1 3 -112.452092143193056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0908 % Double Excitation Contribution (+/-): 0.4101 % / 0.4991 % ||T1||/||T2|| : 10.4397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.682737 | | 3 3 | 1 1 | 39 | | 0.682737 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.045220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9064 % Double Excitation Contribution (+/-): 0.1489 % / 0.9447 % ||T1||/||T2|| : 9.5102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.686097 | | 3 3 | 1 1 | 39 | | -0.686097 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.059125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3223 % Double Excitation Contribution (+/-): 0.2264 % / 1.4513 % ||T1||/||T2|| : 7.6554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.985271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.043722 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.042174 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.035487 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.042174 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.035487 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.033399 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.033399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025905 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= 0.549604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413905 11.262921 2 0.450648 12.262757 3 0.549615 14.955774 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.452081753597824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0908 % Double Excitation Contribution (+/-): 0.4101 % / 0.4991 % ||T1||/||T2|| : 10.4397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.682737 | | 3 3 | 1 1 | 39 | | 0.682737 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.045220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9064 % Double Excitation Contribution (+/-): 0.1489 % / 0.9447 % ||T1||/||T2|| : 9.5102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.686097 | | 3 3 | 1 1 | 39 | | -0.686097 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.059125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3223 % Double Excitation Contribution (+/-): 0.2264 % / 1.4513 % ||T1||/||T2|| : 7.6554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.985271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.043722 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.042174 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.035487 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.042174 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.035487 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.033399 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.033399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025905 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= 0.450648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413913 11.263133 2 0.450710 12.264436 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.550986600179940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0957 % Double Excitation Contribution (+/-): 0.4062 % / 0.4981 % ||T1||/||T2|| : 10.4682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.682744 | | 3 3 | 1 1 | 39 | | 0.682744 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.044892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9126 % Double Excitation Contribution (+/-): 0.1484 % / 0.9390 % ||T1||/||T2|| : 9.5373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.686115 | | 3 3 | 1 1 | 39 | | -0.686115 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.058796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020856 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413920 11.263328 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.587776672514394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0971 % Double Excitation Contribution (+/-): 0.4052 % / 0.4977 % ||T1||/||T2|| : 10.4766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.682747 | | 3 3 | 1 1 | 39 | | 0.682747 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.044813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019004 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.744704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3720647380 10.1243965362 2 0.5782171461 15.7340889203 3 0.7430776842 20.2201723631 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.629631618152729 @@ 2 2 -112.423479209999456 @@ 2 3 -112.258618671915968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6410 % Double Excitation Contribution : 6.3590 % ||T1||/||T2|| : 3.8374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.943957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050982 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053639 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060359 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064469 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.123616 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.074414 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.058723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.193537 Printed all double excitations greater than 0.050434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2267 % Double Excitation Contribution : 12.7733 % ||T1||/||T2|| : 2.6132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.909959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.116070 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.155860 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.176589 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.096389 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.089326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.186791 Printed all double excitations greater than 0.071479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0383 % Double Excitation Contribution : 6.9617 % ||T1||/||T2|| : 3.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.953243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092572 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.104913 | | 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | -0.057353 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | 0.070736 | | 1 1 2 1 | 10 2 1 3 | 25 24 | 669 | 0.055298 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.093700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192913 Printed all double excitations greater than 0.052770 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= 0.743078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372069 10.124523 2 0.578218 15.734122 3 0.743079 20.220209 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.258617329755737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6411 % Double Excitation Contribution : 6.3589 % ||T1||/||T2|| : 3.8374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.943955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050982 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053639 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060359 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064470 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.123614 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.074413 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.058722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.193537 Printed all double excitations greater than 0.050434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2267 % Double Excitation Contribution : 12.7733 % ||T1||/||T2|| : 2.6132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.909956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.116069 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.155858 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.176592 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.096390 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.089327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.186790 Printed all double excitations greater than 0.071480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0383 % Double Excitation Contribution : 6.9617 % ||T1||/||T2|| : 3.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.953243 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092572 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.104913 | | 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | -0.057353 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | 0.070736 | | 1 1 2 1 | 10 2 1 3 | 25 24 | 669 | 0.055298 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.093700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192913 Printed all double excitations greater than 0.052770 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= 0.578218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372547 10.137528 2 0.578468 15.740907 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= 0.578468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372547 10.137511 2 0.578468 15.740903 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.423228815188381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6942 % Double Excitation Contribution : 6.3058 % ||T1||/||T2|| : 3.8547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.944072 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050529 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053516 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060268 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064067 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.122969 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.074015 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.058296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.193592 Printed all double excitations greater than 0.050223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5169 % Double Excitation Contribution : 12.4831 % ||T1||/||T2|| : 2.6478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.911351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.113606 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.153175 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.174696 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.095076 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.088359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.187101 Printed all double excitations greater than 0.070663 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373068 10.151688 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373067 10.151658 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.628629784003508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7535 % Double Excitation Contribution : 6.2465 % ||T1||/||T2|| : 3.8742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.944217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050058 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053368 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060168 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.063606 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.122250 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.073585 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.057792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.193653 Printed all double excitations greater than 0.049986 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.717376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2785044044 7.5784903517 2 0.5282486371 14.3743766212 3 0.7086985159 19.2846676043 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.723191951757116 @@ 2 2 -112.473447719084064 @@ 2 3 -112.292997840266764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9748 % Double Excitation Contribution (+/-): 0.1615 % / 0.8636 % ||T1||/||T2|| : 9.8257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.973039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027986 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.021610 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.043580 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.031474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6442 % Double Excitation Contribution (+/-): 0.4691 % / 1.8868 % ||T1||/||T2|| : 6.4380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.963387 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.043880 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.064681 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.053445 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.042338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.030697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.2318 % Double Excitation Contribution (+/-): 6.7845 % / 34.9837 % ||T1||/||T2|| : 1.1807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.686655 | | 2 1 | 2 3 | 12 | | 0.281293 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.338223 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.244812 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.428301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.152619 Printed all double excitations greater than 0.129257 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= 0.708699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278526 7.579070 2 0.528248 14.374346 3 0.708812 19.287747 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= 0.708812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278525 7.579063 2 0.528248 14.374360 3 0.708811 19.287727 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.292885419993610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9749 % Double Excitation Contribution (+/-): 0.1615 % / 0.8636 % ||T1||/||T2|| : 9.8263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.973039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027986 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.021605 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.043580 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.031464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6467 % Double Excitation Contribution (+/-): 0.4684 % / 1.8848 % ||T1||/||T2|| : 6.4416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.963402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.043838 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.064629 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.053405 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.042320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.7804 % Double Excitation Contribution (+/-): 6.6893 % / 34.5304 % ||T1||/||T2|| : 1.1942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.690335 | | 2 1 | 2 3 | 12 | | 0.282277 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.336087 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.243034 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.425288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.153337 Printed all double excitations greater than 0.128405 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= 0.528248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279027 7.592711 2 0.528219 14.373557 Converged root to diff. 0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.473477831407450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9829 % Double Excitation Contribution (+/-): 0.1604 % / 0.8567 % ||T1||/||T2|| : 9.8649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.973022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027918 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.021487 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.043297 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.031234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7078 % Double Excitation Contribution (+/-): 0.4548 % / 1.8374 % ||T1||/||T2|| : 6.5289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.963756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.042771 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.063346 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.052370 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.041574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197695 Printed all double excitations greater than 0.030280 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279612 7.608632 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279611 7.608606 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.722085228586351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9925 % Double Excitation Contribution (+/-): 0.1592 % / 0.8483 % ||T1||/||T2|| : 9.9124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.972997 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027852 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.021339 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.042956 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.030903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020075 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.744704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3720647380 10.1243965362 2 0.5782171461 15.7340889203 3 0.7430776842 20.2201723631 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.629631618152729 @@ 3 2 -112.423479209999456 @@ 3 3 -112.258618671915968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6410 % Double Excitation Contribution : 6.3590 % ||T1||/||T2|| : 3.8374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.943957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064469 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050982 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053639 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060359 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.074414 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.123616 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.058723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.193537 Printed all double excitations greater than 0.050434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2267 % Double Excitation Contribution : 12.7733 % ||T1||/||T2|| : 2.6132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.909959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.155860 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.096389 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.116070 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.176589 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.089326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.186791 Printed all double excitations greater than 0.071479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0383 % Double Excitation Contribution : 6.9617 % ||T1||/||T2|| : 3.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.953243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092572 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | 0.070736 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.104913 | | 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | -0.057353 | | 1 1 3 1 | 10 5 1 3 | 27 27 | 755 | 0.055298 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.093700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192913 Printed all double excitations greater than 0.052770 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= 0.743078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372069 10.124523 2 0.578218 15.734122 3 0.743079 20.220209 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.258617329755737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6411 % Double Excitation Contribution : 6.3589 % ||T1||/||T2|| : 3.8374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.943955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064470 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050982 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053639 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060359 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.074413 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.123614 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.058722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.193537 Printed all double excitations greater than 0.050434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2267 % Double Excitation Contribution : 12.7733 % ||T1||/||T2|| : 2.6132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.909956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.155858 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.096390 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.116069 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.176592 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.089327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.186790 Printed all double excitations greater than 0.071480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0383 % Double Excitation Contribution : 6.9617 % ||T1||/||T2|| : 3.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.953243 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092572 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | 0.070736 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.104913 | | 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | -0.057353 | | 1 1 3 1 | 10 5 1 3 | 27 27 | 755 | 0.055298 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.093700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192913 Printed all double excitations greater than 0.052770 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= 0.578218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372547 10.137528 2 0.578468 15.740907 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= 0.578468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372547 10.137511 2 0.578468 15.740903 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.423228815188381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6942 % Double Excitation Contribution : 6.3058 % ||T1||/||T2|| : 3.8547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.944072 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064067 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050529 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053516 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060268 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.074015 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.122969 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.058296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.193592 Printed all double excitations greater than 0.050223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5169 % Double Excitation Contribution : 12.4831 % ||T1||/||T2|| : 2.6478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.911351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.153175 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.095076 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.113606 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.174696 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.088359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.187101 Printed all double excitations greater than 0.070663 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373068 10.151688 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373067 10.151658 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.628629784003508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7535 % Double Excitation Contribution : 6.2465 % ||T1||/||T2|| : 3.8742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.944217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.063606 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050058 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053368 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060168 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.073585 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.122250 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.057792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.193653 Printed all double excitations greater than 0.049986 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.717376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2785044044 7.5784903517 2 0.5282486371 14.3743766212 3 0.7086985159 19.2846676043 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.723191951757116 @@ 3 2 -112.473447719084064 @@ 3 3 -112.292997840266764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9748 % Double Excitation Contribution (+/-): 0.1615 % / 0.8636 % ||T1||/||T2|| : 9.8257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.973039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027986 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.043580 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.021610 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.031474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6442 % Double Excitation Contribution (+/-): 0.4691 % / 1.8868 % ||T1||/||T2|| : 6.4380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.963387 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.053445 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.042338 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.064681 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.043880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.030697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.2318 % Double Excitation Contribution (+/-): 6.7845 % / 34.9837 % ||T1||/||T2|| : 1.1807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.686655 | | 3 1 | 2 3 | 12 | | 0.281293 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.338223 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.244812 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.428301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.152619 Printed all double excitations greater than 0.129257 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= 0.708699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278526 7.579070 2 0.528248 14.374346 3 0.708812 19.287747 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= 0.708812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278525 7.579063 2 0.528248 14.374360 3 0.708811 19.287727 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.292885419993610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9749 % Double Excitation Contribution (+/-): 0.1615 % / 0.8636 % ||T1||/||T2|| : 9.8263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.973039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027986 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.043580 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.021605 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.031464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6467 % Double Excitation Contribution (+/-): 0.4684 % / 1.8848 % ||T1||/||T2|| : 6.4416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.963402 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.053405 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.042320 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.064629 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.043838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197633 Printed all double excitations greater than 0.030681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.7804 % Double Excitation Contribution (+/-): 6.6893 % / 34.5304 % ||T1||/||T2|| : 1.1942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.690335 | | 3 1 | 2 3 | 12 | | 0.282277 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.336087 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.243034 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.425288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.153337 Printed all double excitations greater than 0.128405 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= 0.528248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279027 7.592711 2 0.528219 14.373557 Converged root to diff. 0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.473477831407450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9829 % Double Excitation Contribution (+/-): 0.1604 % / 0.8567 % ||T1||/||T2|| : 9.8649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.973022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027918 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.043297 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.021487 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.031234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7078 % Double Excitation Contribution (+/-): 0.4548 % / 1.8374 % ||T1||/||T2|| : 6.5289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.963756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.052370 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.041574 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.063346 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.042771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197695 Printed all double excitations greater than 0.030280 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279612 7.608632 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279611 7.608606 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.722085228586351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9925 % Double Excitation Contribution (+/-): 0.1592 % / 0.8483 % ||T1||/||T2|| : 9.9124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.972997 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027852 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.042956 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.021339 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.030903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020075 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.839159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4811919322 13.0938985460 2 0.4845257041 13.1846150950 3 0.7581654870 20.6307323618 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.520504423928926 @@ 4 2 -112.517170651991307 @@ 4 3 -112.243530869124413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3590 % Double Excitation Contribution : 4.6410 % ||T1||/||T2|| : 4.5329 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 | 12 | | 0.676471 | | 3 2 | 1 1 | 7 | | -0.676471 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.072966 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.072966 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.072966 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.072966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195304 Printed all double excitations greater than 0.043086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1643 % Double Excitation Contribution : 7.8357 % ||T1||/||T2|| : 3.4296 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 | 12 | | 0.666396 | | 3 2 | 1 1 | 7 | | 0.666396 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.141556 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.087987 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.076802 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.076802 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.087987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192004 Printed all double excitations greater than 0.055985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3357 % Double Excitation Contribution : 97.6643 % ||T1||/||T2|| : 0.1546 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 | 12 | | 0.080753 | | 3 2 | 1 1 | 7 | | 0.080753 | | 4 1 | 1 2 | 3 | | 0.036230 | | 4 1 | 1 3 | 5 | | 0.091458 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.322045 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.322045 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.819260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.030566 Printed all double excitations greater than 0.197651 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= 0.758165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481293 13.096655 2 0.484719 13.189866 3 0.760424 20.692187 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= 0.760424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481291 13.096582 2 0.484714 13.189730 3 0.760363 20.690528 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.241333425349012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3856 % Double Excitation Contribution : 4.6144 % ||T1||/||T2|| : 4.5466 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 | 12 | | 0.676563 | | 3 2 | 1 1 | 7 | | -0.676563 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.072624 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.072624 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.072624 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.072624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195331 Printed all double excitations greater than 0.042962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2252 % Double Excitation Contribution : 7.7748 % ||T1||/||T2|| : 3.4441 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 | 12 | | 0.666613 | | 3 2 | 1 1 | 7 | | 0.666613 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.140431 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.087638 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.076560 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.076560 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.087638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192068 Printed all double excitations greater than 0.055767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3071 % Double Excitation Contribution : 97.6929 % ||T1||/||T2|| : 0.1537 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 | 12 | | 0.079629 | | 3 2 | 1 1 | 7 | | 0.079629 | | 4 1 | 1 2 | 3 | | 0.036390 | | 4 1 | 1 3 | 5 | | 0.091900 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.322226 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.322226 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.818911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.030378 Printed all double excitations greater than 0.197679 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= 0.484714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481612 13.105333 2 0.485284 13.205259 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= 0.485284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481612 13.105317 2 0.485283 13.205231 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.516413022839544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4654 % Double Excitation Contribution : 4.5346 % ||T1||/||T2|| : 4.5883 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 | 12 | | 0.676840 | | 3 2 | 1 1 | 7 | | -0.676840 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.071596 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.071596 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.071596 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.071596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4014 % Double Excitation Contribution : 7.5986 % ||T1||/||T2|| : 3.4872 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 | 12 | | 0.667241 | | 3 2 | 1 1 | 7 | | 0.667241 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.137123 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.086659 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.075874 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.075874 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.086659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192251 Printed all double excitations greater than 0.055131 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.481612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.481615 13.105419 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.520081061333528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4654 % Double Excitation Contribution : 4.5346 % ||T1||/||T2|| : 4.5883 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 | 12 | | 0.676840 | | 3 2 | 1 1 | 7 | | -0.676840 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.071596 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.071596 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.071596 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.071596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195413 Printed all double excitations greater than 0.042589 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.798312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4505055481 12.2588795585 2 0.4710181519 12.8170559016 3 0.7147478364 19.4492779899 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.551190808018859 @@ 4 2 -112.530678204219583 @@ 4 3 -112.286948519718877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8896 % Double Excitation Contribution (+/-): 0.1498 % / 0.9605 % ||T1||/||T2|| : 9.4372 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 | 12 | | 0.686050 | | 3 2 | 1 1 | 7 | | 0.686050 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.034241 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.025796 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.025796 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.034241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8910 % Double Excitation Contribution (+/-): 0.1795 % / 1.9295 % ||T1||/||T2|| : 6.8130 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 | 12 | | -0.685340 | | 3 2 | 1 1 | 7 | | 0.685340 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.075704 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.042461 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197880 Printed all double excitations greater than 0.029045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0886 % Double Excitation Contribution (+/-): 7.7325 % / 87.1789 % ||T1||/||T2|| : 0.2315 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 | 12 | | -0.154278 | | 3 2 | 1 1 | 7 | | 0.154278 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.330889 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.255532 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.330889 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.745491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.045116 Printed all double excitations greater than 0.194845 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= 0.714748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450556 12.260249 2 0.471206 12.822172 3 0.717091 19.513037 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= 0.717091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450557 12.260275 2 0.471205 12.822138 3 0.717027 19.511301 Converged root to diff. 0.000064 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.284669207269332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8957 % Double Excitation Contribution (+/-): 0.1494 % / 0.9549 % ||T1||/||T2|| : 9.4633 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 | 12 | | 0.686067 | | 3 2 | 1 1 | 7 | | 0.686067 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.034077 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.025635 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.025635 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.034077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.021017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9097 % Double Excitation Contribution (+/-): 0.1789 % / 1.9114 % ||T1||/||T2|| : 6.8440 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 | 12 | | -0.685404 | | 3 2 | 1 1 | 7 | | 0.685404 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.075047 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.042261 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9526 % Double Excitation Contribution (+/-): 7.7294 % / 87.3180 % ||T1||/||T2|| : 0.2283 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 | 12 | | -0.152226 | | 3 2 | 1 1 | 7 | | 0.152226 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.330886 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.255449 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.330886 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.745990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.044509 Printed all double excitations greater than 0.194984 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= 0.471205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450699 12.264135 2 0.471698 12.835564 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= 0.471698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450699 12.264139 2 0.471698 12.835561 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.529998161937002 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 : 98.9114 % Double Excitation Contribution (+/-): 0.1485 % / 0.9400 % ||T1||/||T2|| : 9.5323 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 | 12 | | 0.686111 | | 3 2 | 1 1 | 7 | | 0.686111 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.033616 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.025236 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.025236 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.033616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9585 % Double Excitation Contribution (+/-): 0.1774 % / 1.8641 % ||T1||/||T2|| : 6.9270 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 | 12 | | -0.685558 | | 3 2 | 1 1 | 7 | | 0.685558 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.073291 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.041739 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.041739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028576 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450693 12.263969 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.551003757622468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9114 % Double Excitation Contribution (+/-): 0.1485 % / 0.9400 % ||T1||/||T2|| : 9.5323 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 | 12 | | 0.686111 | | 3 2 | 1 1 | 7 | | 0.686111 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.033616 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.025236 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.025236 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.033616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020867 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.7121927565 Total MP2 energy: -112.9821192344 Total CC2 energy: -112.9859068381 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5003766 | 13.61594 | 109819.966 | 97.62 | | ^1A1 | 2 | 0.5852479 | 15.92541 | 128447.066 | 96.67 | | ^1A1 | 3 | 0.6600400 | 17.96060 | 144862.031 | 96.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4208511 | 11.45194 | 92366.143 | 99.36 | | ^3A1 | 2 | 0.4570211 | 12.43618 | 100304.531 | 99.28 | | ^3A1 | 3 | 0.5572980 | 15.16485 | 122312.777 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3795863 | 10.32907 | 83309.568 | 96.83 | | ^1B1 | 2 | 0.5843655 | 15.90139 | 128253.397 | 94.52 | | ^1B1 | 3 | 0.7514951 | 20.44922 | 164934.100 | 96.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2818232 | 7.66880 | 61853.039 | 99.42 | | ^3B1 | 2 | 0.5269328 | 14.33857 | 115648.372 | 98.50 | | ^3B1 | 3 | 0.7245933 | 19.71719 | 159029.853 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3795863 | 10.32907 | 83309.568 | 96.83 | | ^1B2 | 2 | 0.5843655 | 15.90139 | 128253.397 | 94.52 | | ^1B2 | 3 | 0.7514951 | 20.44922 | 164934.100 | 96.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2818232 | 7.66880 | 61853.039 | 99.42 | | ^3B2 | 2 | 0.5269328 | 14.33857 | 115648.372 | 98.50 | | ^3B2 | 3 | 0.7245933 | 19.71719 | 159029.853 | 99.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4888900 | 13.30337 | 107298.945 | 97.38 | | ^1A2 | 2 | 0.5003757 | 13.61592 | 109819.769 | 96.82 | | ^1A2 | 3 | 0.9466054 | 25.75844 | 207755.868 | 95.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4570199 | 12.43615 | 100304.282 | 99.28 | | ^3A2 | 2 | 0.4864487 | 13.23694 | 106763.153 | 99.08 | | ^3A2 | 3 | 0.9371518 | 25.50120 | 205681.054 | 98.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.4855302511 2 ^1A1 -112.4006589364 3 ^1A1 -112.3258668554 1 ^3A1 -112.5650557185 2 ^3A1 -112.5288857622 3 ^3A1 -112.4286088158 1 ^1B1 -112.6063205133 2 ^1B1 -112.4015413577 3 ^1B1 -112.2344117756 1 ^3B1 -112.7040836524 2 ^3B1 -112.4589740783 3 ^3B1 -112.2613135052 1 ^1B2 -112.6063205133 2 ^1B2 -112.4015413577 3 ^1B2 -112.2344117756 1 ^3B2 -112.7040836524 2 ^3B2 -112.4589740783 3 ^3B2 -112.2613135052 1 ^1A2 -112.4970168685 2 ^1A2 -112.4855311470 3 ^1A2 -112.0393014430 1 ^3A2 -112.5288868999 2 ^3A2 -112.4994581159 3 ^3A2 -112.0487549919 Total SCF energy: -112.7121927565 Total RSTAR energy: -112.9859068381 Total CCSD energy: -112.9929703136 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4866684 | 13.24292 | 106811.357 | 95.48 | | ^1A1 | 2 | 0.5826687 | 15.85522 | 127880.997 | 94.50 | | ^1A1 | 3 | 0.6628520 | 18.03712 | 145479.205 | 94.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4118539 | 11.20712 | 90391.493 | 99.20 | | ^3A1 | 2 | 0.4496862 | 12.23658 | 98694.709 | 99.05 | | ^3A1 | 3 | 0.5547430 | 15.09532 | 121752.006 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3758758 | 10.22810 | 82495.203 | 94.67 | | ^1B1 | 2 | 0.5818197 | 15.83212 | 127694.657 | 91.24 | | ^1B1 | 3 | 0.7447038 | 20.26442 | 163443.599 | 94.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2816812 | 7.66494 | 61821.886 | 99.13 | | ^3B1 | 2 | 0.5276450 | 14.35795 | 115804.686 | 98.34 | | ^3B1 | 3 | 0.7173764 | 19.52080 | 157445.917 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3758758 | 10.22810 | 82495.203 | 94.67 | | ^1B2 | 2 | 0.5818197 | 15.83212 | 127694.657 | 91.24 | | ^1B2 | 3 | 0.7447038 | 20.26442 | 163443.599 | 94.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2816812 | 7.66494 | 61821.886 | 99.13 | | ^3B2 | 2 | 0.5276450 | 14.35795 | 115804.686 | 98.34 | | ^3B2 | 3 | 0.7173764 | 19.52080 | 157445.917 | 98.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4819670 | 13.11499 | 105779.525 | 96.09 | | ^1A2 | 2 | 0.4866681 | 13.24291 | 106811.292 | 93.61 | | ^1A2 | 3 | 0.8391593 | 22.83468 | 184174.165 | 2.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4496880 | 12.23663 | 98695.097 | 99.05 | | ^3A2 | 2 | 0.4730823 | 12.87323 | 103829.571 | 98.33 | | ^3A2 | 3 | 0.7983120 | 21.72318 | 175209.238 | 2.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5063019583 2 ^1A1 -112.4103016144 3 ^1A1 -112.3301182788 1 ^3A1 -112.5811163649 2 ^3A1 -112.5432841261 3 ^3A1 -112.4382273537 1 ^1B1 -112.6170945088 2 ^1B1 -112.4111506416 3 ^1B1 -112.2482664741 1 ^3B1 -112.7112890745 2 ^3B1 -112.4653253356 3 ^3B1 -112.2755939245 1 ^1B2 -112.6170945088 2 ^1B2 -112.4111506416 3 ^1B2 -112.2482664741 1 ^3B2 -112.7112890745 2 ^3B2 -112.4653253356 3 ^3B2 -112.2755939245 1 ^1A2 -112.5110033301 2 ^1A2 -112.5063022529 3 ^1A2 -112.1538110635 1 ^3A2 -112.5432823584 2 ^3A2 -112.5198879761 3 ^3A2 -112.1946582786 Total SCF energy: -112.7121927565 Total RSTAR energy: -112.9929703136 Total CC3 energy: -113.0016963561 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4852845 | 13.20526 | 106507.631 | 94.72 | | ^1A1 | 2 | 0.5779592 | 15.72707 | 126847.373 | 93.58 | | ^1A1 | 3 | 0.6573800 | 17.88822 | 144278.238 | 92.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.4139197 | 11.26333 | 90844.869 | 99.10 | | ^3A1 | 2 | 0.4507098 | 12.26444 | 98919.357 | 98.91 | | ^3A1 | 3 | 0.5496146 | 14.95577 | 120626.461 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3730666 | 10.15166 | 81878.648 | 93.75 | | ^1B1 | 2 | 0.5784675 | 15.74090 | 126958.949 | 87.52 | | ^1B1 | 3 | 0.7430790 | 20.22021 | 163086.994 | 93.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2796111 | 7.60861 | 61367.549 | 98.99 | | ^3B1 | 2 | 0.5282185 | 14.37356 | 115930.565 | 97.71 | | ^3B1 | 3 | 0.7088109 | 19.28773 | 155566.017 | 58.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3730666 | 10.15166 | 81878.648 | 93.75 | | ^1B2 | 2 | 0.5784675 | 15.74090 | 126958.949 | 87.52 | | ^1B2 | 3 | 0.7430790 | 20.22021 | 163086.994 | 93.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2796111 | 7.60861 | 61367.549 | 98.99 | | ^3B2 | 2 | 0.5282185 | 14.37356 | 115930.565 | 97.71 | | ^3B2 | 3 | 0.7088109 | 19.28773 | 155566.017 | 58.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4816153 | 13.10542 | 105702.338 | 95.47 | | ^1A2 | 2 | 0.4852833 | 13.20523 | 106507.380 | 92.40 | | ^1A2 | 3 | 0.7603629 | 20.69053 | 166880.372 | 2.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4506926 | 12.26397 | 98915.591 | 98.91 | | ^3A2 | 2 | 0.4716982 | 12.83556 | 103525.786 | 97.96 | | ^3A2 | 3 | 0.7170271 | 19.51130 | 157369.268 | 4.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.5164118793 2 ^1A1 -112.4237371929 3 ^1A1 -112.3443163291 1 ^3A1 -112.5877766725 2 ^3A1 -112.5509866002 3 ^3A1 -112.4520817536 1 ^1B1 -112.6286297840 2 ^1B1 -112.4232288152 3 ^1B1 -112.2586173298 1 ^3B1 -112.7220852286 2 ^3B1 -112.4734778314 3 ^3B1 -112.2928854200 1 ^1B2 -112.6286297840 2 ^1B2 -112.4232288152 3 ^1B2 -112.2586173298 1 ^3B2 -112.7220852286 2 ^3B2 -112.4734778314 3 ^3B2 -112.2928854200 1 ^1A2 -112.5200810613 2 ^1A2 -112.5164130228 3 ^1A2 -112.2413334253 1 ^3A2 -112.5510037576 2 ^3A2 -112.5299981619 3 ^3A2 -112.2846692073 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 801.419 117.970 Date and time (Linux) : Wed Oct 9 14:41:38 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 minutes 22 seconds Total wall time used in DALTON: 1 minute 58 seconds Date and time (Linux) : Wed Oct 9 14:41:38 2019 Host name : nazare065.cluster