************************************************************************ *************** 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 14:39:18 2019 Host name : nazare063.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 1.400 ******************************************************************* *********** 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 0.60010898 Isotope 1 6 : 0.00000000 0.00000000 -0.79989102 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 -0.7998910159 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6001089841 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.763071 0.000000 1.000000 0.000000 IC 3.763071 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 134299.63 MHz ( 4.479754 cm-1) @ Nuclear repulsion energy : 34.285714285714 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 0.00152578 0.00387814 0.01293608 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: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 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 -20.701374 -11.407626 -1.708375 -0.779912 -0.355396 -0.052217 Huckel EWMO eigenvalues for symmetry : 2 -0.815192 -0.207908 Huckel EWMO eigenvalues for symmetry : 3 -0.815192 -0.207908 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:39:18 2019 Host name : nazare063.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 -111.025083527 3.91D+00 -1.11D+02 5 1 1 0 Virial theorem: -V/T = 1.974470 @ MULPOP C -0.21; O 0.21; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.730146577 1.15D+00 -7.05D-01 5 1 1 0 Virial theorem: -V/T = 1.937855 @ MULPOP C -0.09; O 0.09; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -111.774754261 2.23D-01 -4.46D-02 5 1 1 0 Virial theorem: -V/T = 1.951714 @ MULPOP C -0.33; O 0.33; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -111.778309979 7.27D-02 -3.56D-03 5 1 1 0 Virial theorem: -V/T = 1.951262 @ MULPOP C -0.31; O 0.31; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -111.778630720 1.33D-02 -3.21D-04 5 1 1 0 Virial theorem: -V/T = 1.951654 @ MULPOP C -0.34; O 0.34; ----------------------------------------------------------------------------- @ 6 -111.778644919 1.37D-03 -1.42D-05 5 1 1 0 Virial theorem: -V/T = 1.951585 @ MULPOP C -0.34; O 0.34; ----------------------------------------------------------------------------- @ 7 -111.778645075 1.35D-04 -1.55D-07 5 1 1 0 Virial theorem: -V/T = 1.951594 @ MULPOP C -0.34; O 0.34; ----------------------------------------------------------------------------- @ 8 -111.778645076 1.22D-05 -1.36D-09 5 1 1 0 Virial theorem: -V/T = 1.951594 @ MULPOP C -0.34; O 0.34; ----------------------------------------------------------------------------- @ 9 -111.778645076 1.59D-06 -1.38D-11 5 1 1 0 Virial theorem: -V/T = 1.951594 @ MULPOP C -0.34; O 0.34; ----------------------------------------------------------------------------- @ 10 -111.778645076 3.37D-07 -3.41D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -111.778645076007 3.37D-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 -20.66341741 -11.28469025 -1.74054044 -0.81422368 -0.48196498 0.39554274 0.63759258 1.02204090 1.34230528 1.63680176 2.09824631 2.78811859 3.10376238 3.75383107 5.15719101 6.67904727 2 B1 -0.87680668 0.31493597 0.71763398 1.18916728 2.05814967 3.89315412 3 B2 -0.87680668 0.31493597 0.71763398 1.18916728 2.05814967 3.89315412 4 A2 1.34230528 3.10376238 E(LUMO) : 0.31493597 au (symmetry 2) - E(HOMO) : -0.48196498 au (symmetry 1) ------------------------------------------ gap : 0.79690094 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -111.778645076007 @ Nuclear repulsion: 34.285714285714 @ Electronic energy: -146.064359361721 @ Final gradient norm: 0.000000337125 Date and time (Linux) : Wed Oct 9 14:39:18 2019 Host name : nazare063.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 -0.0023 0.9981 -0.1049 0.0556 0.0007 0.0485 0.1142 2 C :s -0.0097 0.0118 0.5019 -0.2803 0.6068 0.0890 0.7779 3 C :s 0.0053 -0.0003 -0.2219 0.2057 0.2941 2.1562 -2.2495 4 C :pz -0.0036 0.0161 0.4799 -0.3644 -0.6441 0.1477 -0.9372 5 C :pz 0.0020 -0.0058 -0.1972 0.1716 0.1039 1.6803 1.0881 6 C :dxx 0.0008 -0.0014 0.0104 -0.0124 -0.0011 -0.0441 0.1457 7 C :dyy 0.0008 -0.0014 0.0104 -0.0124 -0.0011 -0.0441 0.1457 8 C :dzz 0.0003 0.0033 0.0587 -0.0398 -0.0358 -0.0112 0.1971 9 O :s 1.0024 -0.0096 -0.0484 0.0160 0.0139 0.0738 -0.0613 10 O :s 0.0152 0.0078 0.8069 0.3913 -0.1909 -0.1449 -0.1962 11 O :s -0.0065 -0.0133 -0.3838 0.2935 0.0208 -2.4218 0.7508 12 O :pz -0.0086 -0.0148 -0.4106 0.9265 0.1337 -0.1019 0.1995 13 O :pz 0.0042 0.0098 0.2381 -0.1973 -0.0826 0.2248 -0.8315 14 O :dxx -0.0017 -0.0025 -0.0137 0.0155 0.0118 0.0376 -0.0170 15 O :dyy -0.0017 -0.0025 -0.0137 0.0155 0.0118 0.0376 -0.0170 16 O :dzz 0.0003 0.0027 0.0292 -0.0210 -0.0167 0.0052 0.0554 Orbital 8 9 10 11 12 13 14 1 C :s -0.8017 -0.0000 -0.0964 -0.6695 -0.0484 -0.0000 0.7949 2 C :s -3.0991 -0.0000 -0.3453 -2.6546 -1.9260 -0.0000 1.4756 3 C :s 1.8466 0.0000 1.7862 -0.2952 0.1106 0.0000 -0.2740 4 C :pz 0.0542 -0.0000 -0.0728 -0.5303 0.7212 -0.0000 -0.7700 5 C :pz -0.0979 0.0000 1.2272 -0.6651 0.0970 0.0000 0.5123 6 C :dxx -0.0852 -0.4769 -0.3508 -0.1932 0.8408 -0.2506 0.4219 7 C :dyy -0.0852 0.4769 -0.3508 -0.1932 0.8408 0.2506 0.4219 8 C :dzz -0.1603 0.0000 0.6193 0.2401 1.1238 -0.0000 -0.4216 9 O :s 0.0235 0.0000 0.0673 -0.8035 -0.1641 0.0000 1.0155 10 O :s 0.1973 -0.0000 0.7454 -2.8587 -0.5629 0.0000 3.6605 11 O :s 1.1377 -0.0000 -2.8941 6.3965 -1.3281 -0.0000 -4.8711 12 O :pz 0.7580 -0.0000 0.0179 -0.6864 -0.3206 -0.0000 -0.5211 13 O :pz -2.1765 0.0000 -0.4111 -0.7436 0.8028 0.0000 1.8146 14 O :dxx 0.0370 -0.0550 0.0551 -0.0351 -0.1133 0.5359 0.3119 15 O :dyy 0.0370 0.0550 0.0551 -0.0351 -0.1133 -0.5359 0.3119 16 O :dzz -0.0575 0.0000 0.0613 -0.3181 0.2969 0.0000 -0.5030 Orbital 15 1 C :s -2.0210 2 C :s -6.7902 3 C :s 2.4718 4 C :pz -3.4236 5 C :pz 1.0223 6 C :dxx 0.2491 7 C :dyy 0.2491 8 C :dzz -0.4430 9 O :s 0.9114 10 O :s 4.0653 11 O :s 1.8303 12 O :pz -1.9037 13 O :pz -0.4189 14 O :dxx -0.5124 15 O :dyy -0.5124 16 O :dzz 0.1697 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5599 -0.2622 1.5457 0.2663 -0.4641 1.7490 2 C :px -0.2059 -1.1589 -1.1248 -1.2241 -0.0426 -0.4741 3 C :dxz 0.0599 -0.0249 -0.0323 -0.5822 -1.2011 0.9806 4 O :px 0.8267 0.4656 -0.0569 -1.0326 1.2138 -0.7326 5 O :px -0.1616 0.5321 -0.6431 2.2052 -0.2338 -0.6573 6 O :dxz -0.0578 -0.0176 -0.0801 -0.0705 0.1406 1.3536 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5599 -0.2622 1.5457 0.2663 -0.4641 1.7490 2 C :py -0.2059 -1.1589 -1.1248 -1.2241 -0.0426 -0.4741 3 C :dyz 0.0599 -0.0249 -0.0323 -0.5822 -1.2011 0.9806 4 O :py 0.8267 0.4656 -0.0569 -1.0326 1.2138 -0.7326 5 O :py -0.1616 0.5321 -0.6431 2.2052 -0.2338 -0.6573 6 O :dyz -0.0578 -0.0176 -0.0801 -0.0705 0.1406 1.3536 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy 0.9538 -0.5011 2 O :dxy 0.1099 1.0719 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:39:18 2019 Host name : nazare063.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6634 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2847 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 : -112.0080512110711624 Iter. 1: Coupled cluster CC2 energy : -112.0080289379424414 Iter. 2: Coupled cluster CC2 energy : -112.0090143878849602 Iter. 3: Coupled cluster CC2 energy : -112.0091211925186627 Iter. 4: Coupled cluster CC2 energy : -112.0091029370862117 Iter. 5: Coupled cluster CC2 energy : -112.0091032288413118 Iter. 6: Coupled cluster CC2 energy : -112.0091034616399099 Iter. 7: Coupled cluster CC2 energy : -112.0091034409028623 Iter. 8: Coupled cluster CC2 energy : -112.0091034391419100 CC2 energy converged to within 0.10D-07 is -112.009103439142 Final 2-norm of the CC vector function: 4.48690959D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.7786450760 Total MP2 energy: -112.0080512111 Total CC2 energy: -112.0091034391 +--------------------------------------------+ ! 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. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5693055422 15.4915918413 2 0.7861763479 21.3929466606 3 0.7875661013 21.4307637719 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.439797896955326 @@ 1 2 -111.222927091200731 @@ 1 3 -111.221537337891490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3059 % Double Excitation Contribution : 2.6941 % ||T1||/||T2|| : 6.0098 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 | | 0.982100 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.034007 | | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.087836 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.041445 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.058765 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.058765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8892 % Double Excitation Contribution : 2.1108 % ||T1||/||T2|| : 6.8099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.555337 | | 1 1 | 2 3 | 24 | | 0.769587 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | -0.032871 | | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.040946 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.037285 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.037286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.197878 Printed all double excitations greater than 0.029057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8537 % Double Excitation Contribution : 2.1463 % ||T1||/||T2|| : 6.7521 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 | | -0.683330 | | 3 3 | 1 1 | 39 | | 0.683377 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.039895 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.039898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029301 -------------------------- 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. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5434349919 14.7876183588 2 0.6613380892 17.9959248387 3 0.7192476942 19.5717253495 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.465668447202304 @@ 1 2 -111.347765349911526 @@ 1 3 -111.289855744922733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2995 % Double Excitation Contribution (+/-): 0.1723 % / 0.5282 % ||T1||/||T2|| : 11.9058 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 | | 0.991300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.032769 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.020942 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.020679 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.028750 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.020679 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.028750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7620 % Double Excitation Contribution (+/-): 0.0586 % / 0.1794 % ||T1||/||T2|| : 20.4746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.985237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.011059 | | 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.009908 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.011489 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.011489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199762 Printed all double excitations greater than 0.009757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3937 % Double Excitation Contribution (+/-): 0.2431 % / 0.3632 % ||T1||/||T2|| : 12.8037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.223078 | | 2 2 | 1 1 | 34 | | 0.649241 | | 3 3 | 1 1 | 39 | | 0.649196 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.024827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015573 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4801908216 13.0666569404 2 0.7086086224 19.2822214799 3 0.7805619576 21.2401713278 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.528912617551029 @@ 2 2 -111.300494816694254 @@ 2 3 -111.228541481548248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4530 % Double Excitation Contribution : 2.5470 % ||T1||/||T2|| : 6.1856 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 | | 0.977808 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.040281 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.077898 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.042108 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.040455 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.042929 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.041466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.031919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4110 % Double Excitation Contribution : 3.5890 % ||T1||/||T2|| : 5.1830 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 | | 0.958923 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.047742 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.044417 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.073441 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.044533 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.088377 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.045459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2710 % Double Excitation Contribution : 1.7290 % ||T1||/||T2|| : 7.5390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.980035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.064625 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.029164 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.030563 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.032235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026298 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3871343709 10.5344621070 2 0.6723809036 18.2964151021 3 0.7295494157 19.8520494511 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.621969068256789 @@ 2 2 -111.336722535585650 @@ 2 3 -111.279554023430165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5764 % Double Excitation Contribution (+/-): 0.0932 % / 0.3305 % ||T1||/||T2|| : 15.3317 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 | | 0.970403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022903 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.014364 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.017175 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (+) 470 | 0.013305 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.018449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199576 Printed all double excitations greater than 0.013017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8820 % Double Excitation Contribution (+/-): 0.3422 % / 0.7758 % ||T1||/||T2|| : 9.4045 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 | | 0.957741 | | 2 1 | 2 2 | 7 | | -0.224139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.026308 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | 0.021194 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.028465 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.035158 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.021478 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.030284 | | 4 1 3 1 | 1 9 1 1 | 27 9 | (+) 251 | -0.022586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6125 % Double Excitation Contribution (+/-): 0.0995 % / 0.2880 % ||T1||/||T2|| : 16.0337 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 | | 0.205956 | | 2 1 | 2 3 | 12 | | 0.964593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.013099 | | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.013050 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.014675 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.017919 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.014538 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.013588 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.014922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.012450 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4801908216 13.0666569404 2 0.7086086224 19.2822214799 3 0.7805619576 21.2401713278 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.528912617551029 @@ 3 2 -111.300494816694254 @@ 3 3 -111.228541481548248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4530 % Double Excitation Contribution : 2.5470 % ||T1||/||T2|| : 6.1856 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 | | 0.977808 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.040281 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.077898 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.042108 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.041466 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.040455 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.042929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.031919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4110 % Double Excitation Contribution : 3.5890 % ||T1||/||T2|| : 5.1830 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 | | 0.958923 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.047742 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.044417 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.088377 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.045459 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.073441 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.044533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196378 Printed all double excitations greater than 0.037889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2710 % Double Excitation Contribution : 1.7290 % ||T1||/||T2|| : 7.5390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.980035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.064625 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.029164 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.030563 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.032235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026298 ******************************************************************************* -------------------------- 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. 12 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3871343709 10.5344621070 2 0.6723809036 18.2964151021 3 0.7295494157 19.8520494511 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.621969068256789 @@ 3 2 -111.336722535585636 @@ 3 3 -111.279554023430165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5764 % Double Excitation Contribution (+/-): 0.0932 % / 0.3305 % ||T1||/||T2|| : 15.3317 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 | | 0.970403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.022903 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.014364 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.018449 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.017175 | | 4 2 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.013305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199576 Printed all double excitations greater than 0.013017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8820 % Double Excitation Contribution (+/-): 0.3422 % / 0.7758 % ||T1||/||T2|| : 9.4045 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 | | 0.957741 | | 3 1 | 2 2 | 7 | | -0.224139 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.026308 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | 0.021194 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030284 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.022586 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.035158 | | 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.021478 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.028465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6125 % Double Excitation Contribution (+/-): 0.0995 % / 0.2880 % ||T1||/||T2|| : 16.0337 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 | | 0.205956 | | 3 1 | 2 3 | 12 | | 0.964593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.013050 | | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.013099 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.014675 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.017919 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.014538 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.013588 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.014922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.012450 ******************************************************************************* -------------------------- 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.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7827399047 21.2994362843 2 0.7875661765 21.4307658208 3 1.1040507222 30.0427483898 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.226363534401955 @@ 4 2 -111.221537262594723 @@ 4 3 -110.905052716914724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7870 % Double Excitation Contribution : 2.2130 % ||T1||/||T2|| : 6.6473 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 | | 0.679252 | | 3 2 | 1 1 | 7 | | -0.679252 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.035452 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.035452 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.035452 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.035452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.197775 Printed all double excitations greater than 0.029752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3756 % Double Excitation Contribution : 2.6244 % ||T1||/||T2|| : 6.0913 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 | | 0.681682 | | 3 2 | 1 1 | 7 | | 0.681682 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.044116 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.041704 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.037893 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.037893 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.041704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3638 % Double Excitation Contribution : 2.6362 % ||T1||/||T2|| : 6.0773 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 | | 0.686242 | | 3 2 | 2 1 | 8 | | 0.686242 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.035279 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.035279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197346 Printed all double excitations greater than 0.032473 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7539017626 20.5147105189 2 0.7813241365 21.2609112707 3 1.0792128572 29.3668757021 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.255201676533630 @@ 4 2 -111.227779302645544 @@ 4 3 -110.929890581923758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3475 % Double Excitation Contribution (+/-): 0.1779 % / 0.4746 % ||T1||/||T2|| : 12.3391 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 | | 0.676415 | | 3 2 | 1 1 | 7 | | 0.676415 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.016228 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.016228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1727 % Double Excitation Contribution (+/-): 0.2079 % / 0.6194 % ||T1||/||T2|| : 10.9485 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 | | -0.683681 | | 3 2 | 1 1 | 7 | | 0.683681 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.021692 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.019747 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.019747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2615 % Double Excitation Contribution (+/-): 0.1598 % / 0.5786 % ||T1||/||T2|| : 11.5937 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 | | 0.684332 | | 3 2 | 2 1 | 8 | | 0.684332 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 31 | 0.003514 | | 3 2 1 1 | 1 2 2 1 | 6 2 | (-) 34 | -0.003723 | | 3 2 1 1 | 2 2 2 1 | 7 2 | (-) 35 | 0.003736 | | 3 2 1 1 | 5 2 2 1 | 10 2 | (-) 38 | -0.003597 | | 3 2 1 1 | 1 2 3 1 | 11 2 | (-) 39 | 0.005828 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 58 | -0.003514 | | 3 2 1 1 | 2 1 1 2 | 2 6 | (-) 142 | 0.003723 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 147 | 0.005674 | | 3 2 1 1 | 2 2 1 2 | 2 7 | (-) 170 | -0.003736 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 174 | -0.005674 | | 3 2 1 1 | 2 5 1 2 | 2 10 | (-) 254 | 0.003597 | | 3 2 1 1 | 2 1 1 3 | 2 11 | (+) 282 | -0.004755 | | 3 2 1 1 | 2 1 1 3 | 2 11 | (-) 282 | -0.005828 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.011437 | | 3 2 1 1 | 1 2 1 3 | 1 12 | (+) 309 | 0.004755 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.011437 | | 4 2 2 1 | 1 1 1 3 | 16 11 | (-) 296 | -0.007218 | | 4 2 2 1 | 2 1 1 3 | 17 11 | (-) 297 | 0.009055 | | 4 2 2 1 | 2 2 1 3 | 17 12 | (-) 325 | -0.005993 | | 1 2 3 1 | 2 2 1 1 | 19 2 | (-) 47 | 0.005190 | | 1 2 3 1 | 6 2 1 1 | 23 2 | (-) 51 | -0.004718 | | 1 2 3 1 | 10 2 1 1 | 27 2 | (+) 55 | 0.003990 | | 1 2 3 1 | 10 2 1 1 | 27 2 | (-) 55 | -0.007269 | | 1 2 3 1 | 11 2 1 1 | 28 2 | (-) 56 | -0.005299 | | 1 2 3 1 | 1 1 1 3 | 18 11 | (-) 298 | -0.004279 | | 1 2 3 1 | 10 2 1 3 | 27 12 | (-) 335 | -0.004377 | | 3 1 1 2 | 2 1 1 1 | 2 16 | (+) 422 | 0.003990 | | 3 1 1 2 | 2 1 1 1 | 2 16 | (-) 422 | 0.007269 | | 3 1 1 2 | 2 1 3 1 | 12 16 | (-) 432 | 0.004377 | | 3 1 1 2 | 2 2 1 1 | 2 17 | (-) 450 | 0.005299 | | 3 1 1 2 | 1 3 3 1 | 11 18 | (-) 487 | 0.007218 | | 3 1 1 2 | 1 4 3 1 | 11 19 | (-) 515 | -0.009055 | | 3 1 1 2 | 2 4 3 1 | 12 19 | (-) 516 | 0.005993 | | 3 1 1 2 | 1 5 3 1 | 11 20 | (-) 543 | 0.004279 | | 3 1 1 2 | 2 6 1 1 | 2 21 | (-) 562 | 0.005190 | | 3 1 1 2 | 2 10 1 1 | 2 25 | (-) 674 | -0.004718 | | 4 1 2 2 | 1 6 1 1 | 16 21 | (+) 576 | 0.004820 | | 4 1 2 2 | 2 6 1 1 | 17 21 | (+) 577 | -0.004286 | | 4 1 2 2 | 2 6 1 1 | 17 21 | (-) 577 | -0.003653 | | 1 1 3 2 | 2 4 1 1 | 19 19 | (-) 523 | -0.003653 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.008084 | | 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.005868 | | 4 1 1 1 | 1 9 1 2 | 1 20 | (+) 1089 | 0.003453 | | 4 1 1 1 | 1 9 1 2 | 1 20 | (-) 1089 | 0.003938 | | 4 1 1 1 | 2 9 1 2 | 2 20 | (+) 1090 | 0.004340 | | 4 1 1 1 | 2 9 1 2 | 2 20 | (-) 1090 | -0.005391 | | 4 1 1 1 | 2 9 3 2 | 6 20 | (-) 1094 | -0.003634 | | 4 1 1 1 | 2 10 2 2 | 4 21 | (-) 1108 | -0.004349 | | 4 1 1 1 | 1 11 1 2 | 1 22 | (-) 1121 | 0.013629 | | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.014733 | | 4 1 1 1 | 1 11 3 2 | 5 22 | (-) 1125 | 0.004088 | | 4 1 1 1 | 2 11 3 2 | 6 22 | (+) 1126 | -0.006441 | | 4 1 1 1 | 2 11 3 2 | 6 22 | (-) 1126 | 0.012826 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | -0.006442 | | 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | 0.005584 | | 4 1 1 1 | 2 9 3 3 | 6 31 | (+) 1270 | 0.003535 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.013798 | | 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.005868 | | 4 1 1 1 | 1 11 3 3 | 5 33 | (+) 1301 | -0.003502 | | 4 1 1 1 | 1 11 3 3 | 5 33 | (-) 1301 | 0.004687 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.007427 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.013798 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.008266 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | -0.009393 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.008450 | | 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.005259 | | 3 1 2 1 | 3 9 1 2 | 9 20 | (+) 1097 | -0.003517 | | 3 1 2 1 | 3 9 1 2 | 9 20 | (-) 1097 | 0.007767 | | 3 1 2 1 | 4 9 1 2 | 10 20 | (-) 1098 | -0.003947 | | 3 1 2 1 | 5 9 1 2 | 11 20 | (+) 1099 | 0.008787 | | 3 1 2 1 | 5 9 1 2 | 11 20 | (-) 1099 | -0.010366 | | 3 1 2 1 | 1 10 1 2 | 7 21 | (-) 1111 | 0.004292 | | 3 1 2 1 | 2 10 1 2 | 8 21 | (+) 1112 | -0.003776 | | 3 1 2 1 | 2 10 1 2 | 8 21 | (-) 1112 | 0.004808 | | 3 1 2 1 | 1 11 1 2 | 7 22 | (+) 1127 | 0.003526 | | 3 1 2 1 | 1 11 1 2 | 7 22 | (-) 1127 | -0.004134 | | 3 1 2 1 | 4 2 1 3 | 10 24 | (-) 1162 | -0.003812 | | 3 1 2 1 | 1 9 1 3 | 7 31 | (+) 1271 | 0.004718 | | 3 1 2 1 | 1 9 1 3 | 7 31 | (-) 1271 | -0.005474 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.008266 | | 3 1 2 1 | 2 11 1 3 | 8 33 | (+) 1304 | -0.003453 | | 3 1 2 1 | 2 11 1 3 | 8 33 | (-) 1304 | -0.003938 | | 3 1 2 1 | 3 11 1 3 | 9 33 | (+) 1305 | 0.004340 | | 3 1 2 1 | 3 11 1 3 | 9 33 | (-) 1305 | -0.005391 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | -0.006442 | | 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | 0.005584 | | 2 1 3 1 | 4 6 1 2 | 15 17 | (+) 1055 | 0.003535 | | 2 1 3 1 | 5 6 1 2 | 16 17 | (+) 1056 | 0.004718 | | 2 1 3 1 | 5 6 1 2 | 16 17 | (-) 1056 | -0.005474 | | 2 1 3 1 | 3 8 1 2 | 14 19 | (+) 1086 | -0.003502 | | 2 1 3 1 | 3 8 1 2 | 14 19 | (-) 1086 | 0.004687 | | 2 1 3 1 | 3 9 1 2 | 14 20 | (+) 1102 | -0.003951 | | 2 1 3 1 | 3 9 1 2 | 14 20 | (-) 1102 | 0.005116 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.016568 | | 2 1 3 1 | 5 1 1 3 | 16 23 | (-) 1152 | 0.003498 | | 2 1 3 1 | 4 2 1 3 | 15 24 | (-) 1167 | -0.004481 | | 2 1 3 1 | 5 2 1 3 | 16 24 | (-) 1168 | 0.004557 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.007427 | | 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.005259 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.008084 | | 2 1 3 1 | 2 11 1 3 | 13 33 | (-) 1309 | -0.003634 | | 2 1 3 1 | 5 11 1 3 | 16 33 | (+) 1312 | -0.003517 | | 2 1 3 1 | 5 11 1 3 | 16 33 | (-) 1312 | 0.007767 | | 4 2 1 2 | 1 1 1 1 | 1 34 | (-) 1313 | -0.003947 | | 4 2 1 2 | 2 1 1 1 | 2 34 | (+) 1314 | 0.008787 | | 4 2 1 2 | 2 1 1 1 | 2 34 | (-) 1314 | -0.010366 | | 4 2 1 2 | 1 1 3 1 | 5 34 | (+) 1317 | -0.003951 | | 4 2 1 2 | 1 1 3 1 | 5 34 | (-) 1317 | 0.005116 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | 0.009393 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.014733 | | 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.008450 | | 4 2 1 2 | 1 5 1 1 | 1 38 | (-) 1377 | -0.004481 | | 4 2 1 2 | 2 5 1 1 | 2 38 | (+) 1378 | 0.006441 | | 4 2 1 2 | 2 5 1 1 | 2 38 | (-) 1378 | 0.004557 | | 4 2 1 2 | 2 5 3 1 | 6 38 | (-) 1382 | -0.003812 | | 3 2 2 2 | 5 1 1 1 | 11 34 | (-) 1323 | -0.004349 | | 3 2 2 2 | 1 2 1 1 | 7 35 | (-) 1335 | 0.004088 | | 3 2 2 2 | 2 2 1 1 | 8 35 | (-) 1336 | 0.012826 | | 3 2 2 2 | 3 2 1 1 | 9 35 | (-) 1337 | -0.004134 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.016568 | | 3 2 2 2 | 1 4 1 1 | 7 37 | (-) 1367 | 0.003498 | | 2 2 3 2 | 3 1 1 1 | 14 34 | (-) 1326 | -0.004292 | | 2 2 3 2 | 4 1 1 1 | 15 34 | (+) 1327 | -0.003776 | | 2 2 3 2 | 4 1 1 1 | 15 34 | (-) 1327 | 0.004808 | | 2 2 3 2 | 2 2 1 1 | 13 35 | (-) 1341 | 0.013629 | | 2 3 3 3 | 2 2 1 1 | 13 40 | (+) 1421 | -0.003526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.003437 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 : -112.0091034391419100 Iter. 1: Coupled cluster CCSD energy : -112.0184542485173864 Iter. 2: Coupled cluster CCSD energy : -112.0224079605197574 Iter. 3: Coupled cluster CCSD energy : -112.0223702981501077 Iter. 4: Coupled cluster CCSD energy : -112.0223894860842933 Iter. 5: Coupled cluster CCSD energy : -112.0223910882154570 Iter. 6: Coupled cluster CCSD energy : -112.0223906373370681 Iter. 7: Coupled cluster CCSD energy : -112.0223908065899963 Iter. 8: Coupled cluster CCSD energy : -112.0223907987879386 CCSD energy converged to within 0.10D-07 is -112.022390798788 Final 2-norm of the CC vector function: 8.04816649D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.7786450760 Total RSTAR energy: -112.0091034391 Total CCSD energy: -112.0223907988 +--------------------------------------------+ ! 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 0.5644288589 15.3588905380 2 0.7785209222 21.1846319307 3 0.7819883483 21.2789853931 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.457961939912636 @@ 1 2 -111.243869876541581 @@ 1 3 -111.240402450496035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6240 % Double Excitation Contribution : 4.3760 % ||T1||/||T2|| : 4.6746 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 | | 0.973521 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.113964 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.054526 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.071805 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.071805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195575 Printed all double excitations greater than 0.041838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5271 % Double Excitation Contribution : 4.4729 % ||T1||/||T2|| : 4.6214 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 | | -0.673851 | | 3 3 | 1 1 | 39 | | 0.673851 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.044483 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.044483 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070199 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.054369 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.070199 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.054369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195476 Printed all double excitations greater than 0.042298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5787 % Double Excitation Contribution : 3.4213 % ||T1||/||T2|| : 5.3130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.487591 | | 1 1 | 2 3 | 24 | | 0.809241 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.068095 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.050767 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.050767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196549 Printed all double excitations greater than 0.036994 -------------------------- 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 0.5402390394 14.7006520676 2 0.6621438316 18.0178502030 3 0.7150974224 19.4587907082 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.482151759341335 @@ 1 2 -111.360246967221158 @@ 1 3 -111.307293376397496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9376 % Double Excitation Contribution (+/-): 0.1684 % / 0.8939 % ||T1||/||T2|| : 9.6503 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 | | 0.989758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.044474 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.025033 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.036212 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.036212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5622 % Double Excitation Contribution (+/-): 0.0689 % / 0.3690 % ||T1||/||T2|| : 15.0797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.983199 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.013615 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.014073 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.015259 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.015259 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.015738 | | 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.015745 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.015738 | | 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.015745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199562 Printed all double excitations greater than 0.013234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2365 % Double Excitation Contribution (+/-): 0.2607 % / 0.5027 % ||T1||/||T2|| : 11.4009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.209212 | | 2 2 | 1 1 | 34 | | 0.648737 | | 3 3 | 1 1 | 39 | | 0.648725 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.025138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017475 ******************************************************************************* -------------------------- 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 0.4744213940 12.9096628289 2 0.7099807440 19.3195588072 3 0.7758564389 21.1121276518 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.547969404811496 @@ 2 2 -111.312410054769245 @@ 2 3 -111.246534359847800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5643 % Double Excitation Contribution : 4.4357 % ||T1||/||T2|| : 4.6416 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 | | 0.968873 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.047646 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.110385 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054747 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.061331 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053944 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.050188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6362 % Double Excitation Contribution : 4.3638 % ||T1||/||T2|| : 4.6815 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 | | 0.953052 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.047782 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.047111 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.072183 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.042586 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.096388 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.046099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2858 % Double Excitation Contribution : 3.7142 % ||T1||/||T2|| : 5.0915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.969944 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.112681 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.043687 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.047486 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.045449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196251 Printed all double excitations greater than 0.038545 ******************************************************************************* -------------------------- 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 0.3869415477 10.5292151222 2 0.6731992397 18.3186831611 3 0.7259572958 19.7543028960 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.635449251053245 @@ 2 2 -111.349191559095530 @@ 2 3 -111.296433502989615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3391 % Double Excitation Contribution (+/-): 0.0923 % / 0.5686 % ||T1||/||T2|| : 12.2598 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 | | 0.970094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033394 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019555 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.020368 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.018706 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.024161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7681 % Double Excitation Contribution (+/-): 0.2945 % / 0.9374 % ||T1||/||T2|| : 8.9539 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 | | 0.953984 | | 2 1 | 2 2 | 7 | | -0.234349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.027105 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | 0.023540 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.025504 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.036348 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.027998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2129 % Double Excitation Contribution (+/-): 0.1296 % / 0.6574 % ||T1||/||T2|| : 11.2274 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 | | 0.199534 | | 2 1 | 2 3 | 12 | | 0.964424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.019318 | | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.019436 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.030766 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.023501 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.024104 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.021659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017743 ******************************************************************************* -------------------------- 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 0.4744213940 12.9096628289 2 0.7099807440 19.3195588072 3 0.7758564389 21.1121276518 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.547969404811511 @@ 3 2 -111.312410054769245 @@ 3 3 -111.246534359847814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5643 % Double Excitation Contribution : 4.4357 % ||T1||/||T2|| : 4.6416 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 | | 0.968873 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.047646 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.110385 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054747 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.050188 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.061331 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.053944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195514 Printed all double excitations greater than 0.042122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6362 % Double Excitation Contribution : 4.3638 % ||T1||/||T2|| : 4.6815 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 | | 0.953052 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.047782 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.047111 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.096388 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.046099 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.072183 | | 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.042586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2858 % Double Excitation Contribution : 3.7142 % ||T1||/||T2|| : 5.0915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.969944 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.112681 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.043687 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.047486 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.045449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196251 Printed all double excitations greater than 0.038545 ******************************************************************************* -------------------------- 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 0.3869415477 10.5292151222 2 0.6731992397 18.3186831611 3 0.7259572958 19.7543028960 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.635449251053245 @@ 3 2 -111.349191559095530 @@ 3 3 -111.296433502989629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3391 % Double Excitation Contribution (+/-): 0.0923 % / 0.5686 % ||T1||/||T2|| : 12.2598 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 | | 0.970094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033394 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019555 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.018706 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.024161 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.020368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7681 % Double Excitation Contribution (+/-): 0.2945 % / 0.9374 % ||T1||/||T2|| : 8.9539 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 | | 0.953984 | | 3 1 | 2 2 | 7 | | -0.234349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.027105 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | 0.023540 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027998 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.036348 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.025504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2129 % Double Excitation Contribution (+/-): 0.1296 % / 0.6574 % ||T1||/||T2|| : 11.2274 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 | | 0.199534 | | 3 1 | 2 3 | 12 | | 0.964424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.019436 | | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.019318 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.030766 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.023501 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.024104 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.021659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017743 ******************************************************************************* -------------------------- 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 0.7785209986 21.1846340092 2 0.7797158190 21.2171467246 3 1.0871660889 29.5832941443 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.243869800159786 @@ 4 2 -111.242674979816854 @@ 4 3 -110.935224709917875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1293 % Double Excitation Contribution : 5.8707 % ||T1||/||T2|| : 4.0042 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 | | 0.668898 | | 3 2 | 1 1 | 7 | | 0.668898 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.139362 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.053971 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.053971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.194041 Printed all double excitations greater than 0.048459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9490 % Double Excitation Contribution : 3.0510 % ||T1||/||T2|| : 5.6370 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 | | 0.675923 | | 3 2 | 1 1 | 7 | | -0.675923 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.038291 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.038291 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.038291 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.038291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.2896 % Double Excitation Contribution : 60.7104 % ||T1||/||T2|| : 0.8045 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 | | 0.160207 | | 2 3 | 2 1 | 13 | | 0.390905 | | 3 2 | 1 1 | 7 | | 0.160207 | | 3 2 | 2 1 | 8 | | 0.390905 | | 4 1 | 1 3 | 5 | | -0.188270 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.672708 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.233513 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.233513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.125363 Printed all double excitations greater than 0.155834 ******************************************************************************* -------------------------- 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 0.7507160499 20.4280228653 2 0.7709833635 20.9795245234 3 1.0662514806 29.0141787038 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.271674748927680 @@ 4 2 -111.251407435298674 @@ 4 3 -110.956139318160496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1677 % Double Excitation Contribution (+/-): 0.1683 % / 0.6640 % ||T1||/||T2|| : 10.9154 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 | | 0.675344 | | 3 2 | 1 1 | 7 | | 0.675344 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.018314 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.018314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.199166 Printed all double excitations greater than 0.018246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2140 % Double Excitation Contribution (+/-): 0.1991 % / 1.5869 % ||T1||/||T2|| : 7.4156 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 | | -0.679151 | | 3 2 | 1 1 | 7 | | 0.679151 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.076362 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.028520 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.028520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.198206 Printed all double excitations greater than 0.026728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3626 % Double Excitation Contribution (+/-): 0.1566 % / 1.4808 % ||T1||/||T2|| : 7.7505 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 | | 0.681784 | | 3 2 | 2 1 | 8 | | 0.681784 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.045846 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.045846 | | 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.028469 | | 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.028469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025593 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 : -112.0223907987879386 Iter. 1: Coupled cluster CC3 energy : -112.0267848180042733 Iter. 2: Coupled cluster CC3 energy : -112.0269007559519565 Iter. 3: Coupled cluster CC3 energy : -112.0270099640602126 Iter. 4: Coupled cluster CC3 energy : -112.0270190121058533 Iter. 5: Coupled cluster CC3 energy : -112.0270176872578816 Iter. 6: Coupled cluster CC3 energy : -112.0270177378463927 Iter. 7: Coupled cluster CC3 energy : -112.0270177393417583 CC3 energy converged to within 0.10D-07 is -112.027017739342 Final 2-norm of the CC vector function: 1.25883797D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -111.7786450760 Total RSTAR energy: -112.0223907988 Total CC3 energy: -112.0270177393 +--------------------------------------------+ ! 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= 0.781988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5639122845 15.3448338350 2 0.7760625187 21.1177353673 3 0.7812605308 21.2591804714 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.463105454815050 @@ 1 2 -111.250955220642197 @@ 1 3 -111.245757208552263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0047 % Double Excitation Contribution : 4.9953 % ||T1||/||T2|| : 4.3610 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 | | 0.970373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.120994 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.055950 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077034 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194941 Printed all double excitations greater than 0.044700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2527 % Double Excitation Contribution : 5.7473 % ||T1||/||T2|| : 4.0496 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 | | -0.669225 | | 3 3 | 1 1 | 39 | | 0.669225 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.049188 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.049188 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.089820 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.063759 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.089820 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.063759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.194168 Printed all double excitations greater than 0.047947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1314 % Double Excitation Contribution : 3.8686 % ||T1||/||T2|| : 4.9849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.451417 | | 1 1 | 2 3 | 24 | | 0.829419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.071191 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.055765 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.055765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.196093 Printed all double excitations greater than 0.039338 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= 0.781261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563913 15.344840 2 0.776063 21.117743 3 0.781261 21.259182 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.245757142230588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0047 % Double Excitation Contribution : 4.9953 % ||T1||/||T2|| : 4.3610 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 | | 0.970373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.120994 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.055950 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077034 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194941 Printed all double excitations greater than 0.044700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2527 % Double Excitation Contribution : 5.7473 % ||T1||/||T2|| : 4.0496 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 | | -0.669225 | | 3 3 | 1 1 | 39 | | 0.669225 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.049188 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.049188 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.089820 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.063759 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.089820 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.063759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.194168 Printed all double excitations greater than 0.047947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1314 % Double Excitation Contribution : 3.8686 % ||T1||/||T2|| : 4.9849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | 0.451417 | | 1 1 | 2 3 | 24 | | 0.829419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.071191 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.055765 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.055765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.196093 Printed all double excitations greater than 0.039338 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= 0.776063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563914 15.344884 2 0.776065 21.117801 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.250952805560814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0047 % Double Excitation Contribution : 4.9953 % ||T1||/||T2|| : 4.3610 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 | | 0.970373 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.120994 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.055950 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077034 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194941 Printed all double excitations greater than 0.044700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2527 % Double Excitation Contribution : 5.7473 % ||T1||/||T2|| : 4.0496 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 | | -0.669225 | | 3 3 | 1 1 | 39 | | 0.669225 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.049188 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.049188 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.089820 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.063759 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.089820 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.063759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.194168 Printed all double excitations greater than 0.047947 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.563914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564039 15.348272 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.564039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564039 15.348271 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 -111.462979134984096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0443 % Double Excitation Contribution : 4.9557 % ||T1||/||T2|| : 4.3793 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 | | 0.970578 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.120491 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.055891 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.076731 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.076731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044523 -------------------------- 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= 0.715097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5398921723 14.6912133312 2 0.6621955076 18.0192563792 3 0.7157721290 19.4771504092 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -111.487125567086025 @@ 1 2 -111.364822231750452 @@ 1 3 -111.311245610335135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7972 % Double Excitation Contribution (+/-): 0.1892 % / 1.0136 % ||T1||/||T2|| : 9.0632 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 | | 0.989096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.046815 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.026408 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.022080 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038677 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.022080 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5119 % Double Excitation Contribution (+/-): 0.0765 % / 0.4116 % ||T1||/||T2|| : 14.2780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.983260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.014714 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.014505 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.016118 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.016118 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.016730 | | 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.017141 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.016730 | | 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.017141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1293 % Double Excitation Contribution (+/-): 0.3103 % / 0.5604 % ||T1||/||T2|| : 10.6700 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 | | 0.651107 | | 3 3 | 1 1 | 39 | | 0.651102 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.028783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018662 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= 0.715772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539892 14.691216 2 0.662195 18.019256 3 0.715773 19.477165 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -111.311245086023348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7972 % Double Excitation Contribution (+/-): 0.1892 % / 1.0136 % ||T1||/||T2|| : 9.0632 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 | | 0.989096 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.046815 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.026408 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.022080 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038677 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.022080 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5119 % Double Excitation Contribution (+/-): 0.0765 % / 0.4116 % ||T1||/||T2|| : 14.2780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.983260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.014714 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.014505 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.016118 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.016118 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.016730 | | 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.017141 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.016730 | | 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.017141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1293 % Double Excitation Contribution (+/-): 0.3103 % / 0.5604 % ||T1||/||T2|| : 10.6700 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 | | 0.651107 | | 3 3 | 1 1 | 39 | | 0.651102 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.028783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018662 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= 0.662195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539920 14.691975 2 0.662197 18.019302 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -111.364820558464245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7990 % Double Excitation Contribution (+/-): 0.1889 % / 1.0121 % ||T1||/||T2|| : 9.0699 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 | | 0.989104 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.046780 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.026387 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.022062 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038647 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.022062 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5119 % Double Excitation Contribution (+/-): 0.0765 % / 0.4116 % ||T1||/||T2|| : 14.2781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 24 | | 0.983259 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.014716 | | 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | -0.014504 | | 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | 0.016118 | | 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | 0.016118 | | 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.016729 | | 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | 0.017141 | | 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.016729 | | 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | 0.017141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013973 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.539920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539986 14.693779 Converged root to diff. -0.000066 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -111.487031283200011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8033 % Double Excitation Contribution (+/-): 0.1882 % / 1.0085 % ||T1||/||T2|| : 9.0862 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 | | 0.989127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.046691 | | 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.026338 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.022014 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038576 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.022014 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021879 ******************************************************************************* -------------------------- 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= 0.775856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4736365235 12.8883054160 2 0.7109976842 19.3472311584 3 0.7739600994 21.0605256281 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.553381215871568 @@ 2 2 -111.316020055097638 @@ 2 3 -111.253057639938049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0578 % Double Excitation Contribution : 4.9422 % ||T1||/||T2|| : 4.3856 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 | | 0.966436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.054685 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115228 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056467 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.066998 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.057799 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.054041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5928 % Double Excitation Contribution : 5.4072 % ||T1||/||T2|| : 4.1826 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 | | 0.947614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.056041 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.048979 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.085902 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.112139 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.049053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.194518 Printed all double excitations greater than 0.046507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7356 % Double Excitation Contribution : 4.2644 % ||T1||/||T2|| : 4.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.967486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.123366 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.047801 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.051118 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.046616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041301 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= 0.773960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473638 12.888337 2 0.710996 19.347177 3 0.773962 21.060577 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.253055766321935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0578 % Double Excitation Contribution : 4.9422 % ||T1||/||T2|| : 4.3856 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 | | 0.966436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.054685 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115228 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056467 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.066998 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.057799 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.054041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5928 % Double Excitation Contribution : 5.4072 % ||T1||/||T2|| : 4.1826 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 | | 0.947614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.056041 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.048979 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.085902 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.112139 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.049053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.194518 Printed all double excitations greater than 0.046507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7356 % Double Excitation Contribution : 4.2644 % ||T1||/||T2|| : 4.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.967486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.123366 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.047801 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.051118 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.046616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041301 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= 0.710996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473683 12.889584 2 0.710971 19.346508 Converged root to diff. 0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.316046642170647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0664 % Double Excitation Contribution : 4.9336 % ||T1||/||T2|| : 4.3896 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 | | 0.966480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.054543 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115131 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056442 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.066935 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.057740 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.053979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195004 Printed all double excitations greater than 0.044424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6153 % Double Excitation Contribution : 5.3847 % ||T1||/||T2|| : 4.1918 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 | | 0.947736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.055840 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.048959 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.085591 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.111800 | | 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.049009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.194541 Printed all double excitations greater than 0.046410 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473834 12.893675 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473834 12.893673 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.553183973088750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0992 % Double Excitation Contribution : 4.9008 % ||T1||/||T2|| : 4.4051 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 | | 0.966646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.053960 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114806 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056362 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.066613 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.057519 | | 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.053754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195038 Printed all double excitations greater than 0.044276 ******************************************************************************* -------------------------- 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= 0.725957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3865893328 10.5196308650 2 0.6744715099 18.3533033951 3 0.7243712991 19.7111457304 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -111.640428406589777 @@ 2 2 -111.352546229421108 @@ 2 3 -111.302646440244004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2730 % Double Excitation Contribution (+/-): 0.1004 % / 0.6266 % ||T1||/||T2|| : 11.6855 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 | | 0.969774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034725 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020186 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021590 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.020579 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4910 % Double Excitation Contribution (+/-): 0.3645 % / 1.1446 % ||T1||/||T2|| : 8.0788 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 | | 0.952021 | | 2 1 | 2 2 | 7 | | -0.234794 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031770 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.030734 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.042962 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.032998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1141 % Double Excitation Contribution (+/-): 0.1484 % / 0.7375 % ||T1||/||T2|| : 10.5773 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 | | 0.201432 | | 2 1 | 2 3 | 12 | | 0.963581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020829 | | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.021137 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.033153 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.025604 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.024669 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.022262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018824 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= 0.724371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386590 10.519644 2 0.674468 18.353204 3 0.724372 19.711169 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -111.302645569767890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2730 % Double Excitation Contribution (+/-): 0.1004 % / 0.6266 % ||T1||/||T2|| : 11.6855 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 | | 0.969774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034725 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020186 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021590 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.020579 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4910 % Double Excitation Contribution (+/-): 0.3645 % / 1.1446 % ||T1||/||T2|| : 8.0788 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 | | 0.952021 | | 2 1 | 2 2 | 7 | | -0.234794 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031770 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.030734 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.042962 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.032998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1141 % Double Excitation Contribution (+/-): 0.1484 % / 0.7375 % ||T1||/||T2|| : 10.5773 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 | | 0.201430 | | 2 1 | 2 3 | 12 | | 0.963582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020829 | | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.021137 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.033153 | | 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.025604 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.024669 | | 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.022262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018824 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= 0.674468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386605 10.520066 2 0.674448 18.352676 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -111.352569284993791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2730 % Double Excitation Contribution (+/-): 0.1004 % / 0.6266 % ||T1||/||T2|| : 11.6855 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 | | 0.969774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034725 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020186 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021590 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.020579 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4952 % Double Excitation Contribution (+/-): 0.3633 % / 1.1414 % ||T1||/||T2|| : 8.0905 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 | | 0.952062 | | 2 1 | 2 2 | 7 | | -0.234749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031692 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.030652 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.042865 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.032918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024534 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386788 10.525027 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386788 10.525025 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -111.640230167094302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2783 % Double Excitation Contribution (+/-): 0.0998 % / 0.6218 % ||T1||/||T2|| : 11.7288 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 | | 0.969813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034591 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020145 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021483 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.020462 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016990 ******************************************************************************* -------------------------- 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= 0.775856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4736365235 12.8883054160 2 0.7109976842 19.3472311584 3 0.7739600994 21.0605256281 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.553381215871568 @@ 3 2 -111.316020055097638 @@ 3 3 -111.253057639938049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0578 % Double Excitation Contribution : 4.9422 % ||T1||/||T2|| : 4.3856 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 | | 0.966436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.054685 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115228 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056467 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.054041 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.066998 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.057799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5928 % Double Excitation Contribution : 5.4072 % ||T1||/||T2|| : 4.1826 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 | | 0.947614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.056041 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.048979 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.112139 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049053 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.085902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.194518 Printed all double excitations greater than 0.046507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7356 % Double Excitation Contribution : 4.2644 % ||T1||/||T2|| : 4.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.967486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.123366 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.047801 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.051118 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.046616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041301 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= 0.773960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473638 12.888337 2 0.710996 19.347177 3 0.773962 21.060577 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.253055766321935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0578 % Double Excitation Contribution : 4.9422 % ||T1||/||T2|| : 4.3856 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 | | 0.966436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.054685 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115228 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056467 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.054041 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.066998 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.057799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5928 % Double Excitation Contribution : 5.4072 % ||T1||/||T2|| : 4.1826 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 | | 0.947614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.056041 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.048979 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.112139 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049053 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.085902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.194518 Printed all double excitations greater than 0.046507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7356 % Double Excitation Contribution : 4.2644 % ||T1||/||T2|| : 4.7382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.967486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.123366 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.047801 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.051118 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.046616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195689 Printed all double excitations greater than 0.041301 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= 0.710996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473683 12.889584 2 0.710971 19.346508 Converged root to diff. 0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.316046642170647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0664 % Double Excitation Contribution : 4.9336 % ||T1||/||T2|| : 4.3896 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 | | 0.966480 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.054543 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115131 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056442 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053979 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.066935 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.057740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195004 Printed all double excitations greater than 0.044424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6153 % Double Excitation Contribution : 5.3847 % ||T1||/||T2|| : 4.1918 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 | | 0.947736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | -0.055840 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.048959 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.111800 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049009 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.085591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.194541 Printed all double excitations greater than 0.046410 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473834 12.893675 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473834 12.893673 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.553183973088764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0992 % Double Excitation Contribution : 4.9008 % ||T1||/||T2|| : 4.4051 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 | | 0.966646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.053960 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.114806 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.056362 | | 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053754 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.066613 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.057519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195038 Printed all double excitations greater than 0.044276 ******************************************************************************* -------------------------- 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= 0.725957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3865893328 10.5196308650 2 0.6744715099 18.3533033951 3 0.7243712991 19.7111457304 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -111.640428406589777 @@ 3 2 -111.352546229421108 @@ 3 3 -111.302646440244004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2730 % Double Excitation Contribution (+/-): 0.1004 % / 0.6266 % ||T1||/||T2|| : 11.6855 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 | | 0.969774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034725 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020186 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.020579 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025861 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4910 % Double Excitation Contribution (+/-): 0.3645 % / 1.1446 % ||T1||/||T2|| : 8.0788 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 | | 0.952021 | | 3 1 | 2 2 | 7 | | -0.234794 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031770 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032998 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.042962 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.030734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1141 % Double Excitation Contribution (+/-): 0.1484 % / 0.7375 % ||T1||/||T2|| : 10.5773 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 | | 0.201432 | | 3 1 | 2 3 | 12 | | 0.963581 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.021137 | | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020829 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.033153 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.025604 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.024669 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.022262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018824 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= 0.724371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386590 10.519644 2 0.674468 18.353204 3 0.724372 19.711169 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -111.302645569767890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2730 % Double Excitation Contribution (+/-): 0.1004 % / 0.6266 % ||T1||/||T2|| : 11.6855 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 | | 0.969774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034725 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020186 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.020579 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025861 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4910 % Double Excitation Contribution (+/-): 0.3645 % / 1.1446 % ||T1||/||T2|| : 8.0788 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 | | 0.952021 | | 3 1 | 2 2 | 7 | | -0.234794 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031770 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032998 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.042962 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.030734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1141 % Double Excitation Contribution (+/-): 0.1484 % / 0.7375 % ||T1||/||T2|| : 10.5773 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 | | 0.201430 | | 3 1 | 2 3 | 12 | | 0.963582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.021137 | | 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020829 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.033153 | | 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.025604 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.024669 | | 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.022262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199112 Printed all double excitations greater than 0.018824 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= 0.674468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386605 10.520066 2 0.674448 18.352676 Converged root to diff. 0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -111.352569284993791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2730 % Double Excitation Contribution (+/-): 0.1004 % / 0.6266 % ||T1||/||T2|| : 11.6855 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 | | 0.969774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034725 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020186 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.020579 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025861 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4952 % Double Excitation Contribution (+/-): 0.3633 % / 1.1414 % ||T1||/||T2|| : 8.0905 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 | | 0.952062 | | 3 1 | 2 2 | 7 | | -0.234749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | 0.031692 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032918 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.042865 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.030652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024534 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386788 10.525027 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386788 10.525025 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -111.640230167094316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2783 % Double Excitation Contribution (+/-): 0.0998 % / 0.6218 % ||T1||/||T2|| : 11.7288 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 | | 0.969813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.034591 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.020145 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.020462 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025733 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016990 ******************************************************************************* -------------------------- 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= 1.087166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7756180274 21.1056401435 2 0.7792506324 21.2044883528 3 1.0165353228 27.6613332323 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.251399711951564 @@ 4 2 -111.247767106988960 @@ 4 3 -111.010482416518855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9284 % Double Excitation Contribution : 8.0716 % ||T1||/||T2|| : 3.3748 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 | | 0.660896 | | 3 2 | 1 1 | 7 | | 0.660896 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.183261 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.064193 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.064193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191759 Printed all double excitations greater than 0.056821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4348 % Double Excitation Contribution : 3.5652 % ||T1||/||T2|| : 5.2008 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 | | 0.674125 | | 3 2 | 1 1 | 7 | | -0.674125 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.043940 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.038890 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.038890 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.043940 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.043940 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.043940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196402 Printed all double excitations greater than 0.037764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1464 % Double Excitation Contribution : 92.8536 % ||T1||/||T2|| : 0.2774 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 | | 0.145987 | | 3 2 | 1 1 | 7 | | 0.145987 | | 4 1 | 1 3 | 5 | | -0.166193 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.879483 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.234730 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.234730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.053465 Printed all double excitations greater than 0.192721 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= 1.016535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775730 21.108699 2 0.779267 21.204929 3 1.018234 27.707568 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= 1.018234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775728 21.108641 2 0.779267 21.204932 3 1.018195 27.706485 Converged root to diff. 0.000040 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.008823105402669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9996 % Double Excitation Contribution : 8.0004 % ||T1||/||T2|| : 3.3911 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 | | 0.661163 | | 3 2 | 1 1 | 7 | | 0.661163 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.181871 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.063916 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.063916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191833 Printed all double excitations greater than 0.056570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4473 % Double Excitation Contribution : 3.5527 % ||T1||/||T2|| : 5.2103 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 | | 0.674178 | | 3 2 | 1 1 | 7 | | -0.674178 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.043801 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.038763 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.038763 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.043801 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.043801 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.043801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.037697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1120 % Double Excitation Contribution : 92.8880 % ||T1||/||T2|| : 0.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.144875 | | 3 2 | 1 1 | 7 | | 0.144875 | | 4 1 | 1 3 | 5 | | -0.167206 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.879207 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.235697 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.235697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.053337 Printed all double excitations greater than 0.192757 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= 0.779267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.776065 21.117814 2 0.779325 21.206512 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -111.247692750634229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2139 % Double Excitation Contribution : 7.7861 % ||T1||/||T2|| : 3.4414 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 | | 0.661940 | | 3 2 | 1 1 | 7 | | 0.661940 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.177652 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.063066 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.063066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.192056 Printed all double excitations greater than 0.055807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4864 % Double Excitation Contribution : 3.5136 % ||T1||/||T2|| : 5.2403 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 | | 0.674325 | | 3 2 | 1 1 | 7 | | -0.674325 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.043364 | | 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.038365 | | 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | -0.038365 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.043364 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.043364 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.043364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.196455 Printed all double excitations greater than 0.037489 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.776065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.776069 21.117903 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.250949050888195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2139 % Double Excitation Contribution : 7.7861 % ||T1||/||T2|| : 3.4414 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 | | 0.661940 | | 3 2 | 1 1 | 7 | | 0.661940 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.177652 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.063066 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.063066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.192056 Printed all double excitations greater than 0.055807 ******************************************************************************* -------------------------- 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= 1.066251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7509940230 20.4355868998 2 0.7675570671 20.8862902568 3 0.9935935081 27.0370546976 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -111.276023716321859 @@ 4 2 -111.259460672211318 @@ 4 3 -111.033424231234335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0318 % Double Excitation Contribution (+/-): 0.1971 % / 0.7710 % ||T1||/||T2|| : 10.1136 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 | | 0.674967 | | 3 2 | 1 1 | 7 | | 0.674967 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.020953 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.020953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4336 % Double Excitation Contribution (+/-): 0.2381 % / 2.3283 % ||T1||/||T2|| : 6.1616 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 | | -0.676415 | | 3 2 | 1 1 | 7 | | 0.676415 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.104061 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.034776 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.034776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7593 % Double Excitation Contribution (+/-): 2.5176 % / 80.7231 % ||T1||/||T2|| : 0.4487 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 | | -0.273247 | | 2 3 | 2 1 | 13 | | 0.083406 | | 3 2 | 1 1 | 7 | | 0.273247 | | 3 2 | 2 1 | 8 | | -0.083406 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.814088 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.201626 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.201626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.081876 Printed all double excitations greater than 0.182473 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= 0.993594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.750994 20.435599 2 0.767692 20.889961 3 0.995379 27.085653 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= 0.995379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.750996 20.435641 2 0.767691 20.889925 3 0.995337 27.084492 Converged root to diff. 0.000043 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.031680959401911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0348 % Double Excitation Contribution (+/-): 0.1964 % / 0.7687 % ||T1||/||T2|| : 10.1295 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 | | 0.674988 | | 3 2 | 1 1 | 7 | | 0.674988 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.020892 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.020892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4604 % Double Excitation Contribution (+/-): 0.2370 % / 2.3025 % ||T1||/||T2|| : 6.1949 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 | | -0.676515 | | 3 2 | 1 1 | 7 | | 0.676515 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.103150 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.034597 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.034597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.197444 Printed all double excitations greater than 0.031872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4926 % Double Excitation Contribution (+/-): 2.5179 % / 80.9895 % ||T1||/||T2|| : 0.4444 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 | | -0.271015 | | 2 3 | 2 1 | 13 | | 0.082833 | | 3 2 | 1 1 | 7 | | 0.271015 | | 3 2 | 2 1 | 8 | | -0.082833 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.815250 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.202813 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.202813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.081222 Printed all double excitations greater than 0.182765 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= 0.767691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.750997 20.435673 2 0.768066 20.900150 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= 0.768066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.750997 20.435680 2 0.768066 20.900152 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 -111.258951249147088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0447 % Double Excitation Contribution (+/-): 0.1944 % / 0.7609 % ||T1||/||T2|| : 10.1825 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 | | 0.675031 | | 3 2 | 1 1 | 7 | | 0.675031 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.020685 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.020685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5350 % Double Excitation Contribution (+/-): 0.2341 % / 2.2309 % ||T1||/||T2|| : 6.2903 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 | | -0.676763 | | 3 2 | 1 1 | 7 | | 0.676763 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.100578 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.034117 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.034117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031401 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.750997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.751005 20.435894 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -111.276012440397508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0455 % Double Excitation Contribution (+/-): 0.1942 % / 0.7603 % ||T1||/||T2|| : 10.1866 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 | | 0.675030 | | 3 2 | 1 1 | 7 | | 0.675030 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.020676 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.020676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019540 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -111.7786450760 Total MP2 energy: -112.0080512111 Total CC2 energy: -112.0091034391 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5693055 | 15.49159 | 124948.123 | 97.31 | | ^1A1 | 2 | 0.7861763 | 21.39295 | 172545.763 | 97.89 | | ^1A1 | 3 | 0.7875661 | 21.43076 | 172850.778 | 97.85 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5434350 | 14.78762 | 119270.193 | 99.30 | | ^3A1 | 2 | 0.6613381 | 17.99592 | 145146.932 | 99.76 | | ^3A1 | 3 | 0.7192477 | 19.57173 | 157856.621 | 99.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4801908 | 13.06666 | 105389.703 | 97.45 | | ^1B1 | 2 | 0.7086086 | 19.28222 | 155521.615 | 96.41 | | ^1B1 | 3 | 0.7805620 | 21.24017 | 171313.546 | 98.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3871344 | 10.53446 | 84966.173 | 99.58 | | ^3B1 | 2 | 0.6723809 | 18.29642 | 147570.550 | 98.88 | | ^3B1 | 3 | 0.7295494 | 19.85205 | 160117.588 | 99.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4801908 | 13.06666 | 105389.703 | 97.45 | | ^1B2 | 2 | 0.7086086 | 19.28222 | 155521.615 | 96.41 | | ^1B2 | 3 | 0.7805620 | 21.24017 | 171313.546 | 98.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3871344 | 10.53446 | 84966.173 | 99.58 | | ^3B2 | 2 | 0.6723809 | 18.29642 | 147570.550 | 98.88 | | ^3B2 | 3 | 0.7295494 | 19.85205 | 160117.588 | 99.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7827399 | 21.29944 | 171791.550 | 97.79 | | ^1A2 | 2 | 0.7875662 | 21.43077 | 172850.795 | 97.38 | | ^1A2 | 3 | 1.1040507 | 30.04275 | 242311.123 | 97.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7539018 | 20.51471 | 165462.310 | 99.35 | | ^3A2 | 2 | 0.7813241 | 21.26091 | 171480.825 | 99.17 | | ^3A2 | 3 | 1.0792129 | 29.36688 | 236859.842 | 99.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.4397978970 2 ^1A1 -111.2229270912 3 ^1A1 -111.2215373379 1 ^3A1 -111.4656684472 2 ^3A1 -111.3477653499 3 ^3A1 -111.2898557449 1 ^1B1 -111.5289126176 2 ^1B1 -111.3004948167 3 ^1B1 -111.2285414815 1 ^3B1 -111.6219690683 2 ^3B1 -111.3367225356 3 ^3B1 -111.2795540234 1 ^1B2 -111.5289126176 2 ^1B2 -111.3004948167 3 ^1B2 -111.2285414815 1 ^3B2 -111.6219690683 2 ^3B2 -111.3367225356 3 ^3B2 -111.2795540234 1 ^1A2 -111.2263635344 2 ^1A2 -111.2215372626 3 ^1A2 -110.9050527169 1 ^3A2 -111.2552016765 2 ^3A2 -111.2277793026 3 ^3A2 -110.9298905819 Total SCF energy: -111.7786450760 Total RSTAR energy: -112.0091034391 Total CCSD energy: -112.0223907988 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5644289 | 15.35889 | 123877.815 | 95.62 | | ^1A1 | 2 | 0.7785209 | 21.18463 | 170865.591 | 95.53 | | ^1A1 | 3 | 0.7819883 | 21.27899 | 171626.603 | 96.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5402390 | 14.70065 | 118568.763 | 98.94 | | ^3A1 | 2 | 0.6621438 | 18.01785 | 145323.772 | 99.56 | | ^3A1 | 3 | 0.7150974 | 19.45879 | 156945.742 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4744214 | 12.90966 | 104123.460 | 95.56 | | ^1B1 | 2 | 0.7099807 | 19.31956 | 155822.761 | 95.64 | | ^1B1 | 3 | 0.7758564 | 21.11213 | 170280.804 | 96.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3869415 | 10.52922 | 84923.853 | 99.34 | | ^3B1 | 2 | 0.6731992 | 18.31868 | 147750.154 | 98.77 | | ^3B1 | 3 | 0.7259573 | 19.75430 | 159329.208 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4744214 | 12.90966 | 104123.460 | 95.56 | | ^1B2 | 2 | 0.7099807 | 19.31956 | 155822.761 | 95.64 | | ^1B2 | 3 | 0.7758564 | 21.11213 | 170280.804 | 96.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3869415 | 10.52922 | 84923.853 | 99.34 | | ^3B2 | 2 | 0.6731992 | 18.31868 | 147750.154 | 98.77 | | ^3B2 | 3 | 0.7259573 | 19.75430 | 159329.208 | 99.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7785210 | 21.18463 | 170865.608 | 94.13 | | ^1A2 | 2 | 0.7797158 | 21.21715 | 171127.840 | 96.95 | | ^1A2 | 3 | 1.0871661 | 29.58329 | 238605.374 | 39.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7507160 | 20.42802 | 164763.127 | 99.17 | | ^3A2 | 2 | 0.7709834 | 20.97952 | 169211.288 | 98.21 | | ^3A2 | 3 | 1.0662515 | 29.01418 | 234015.148 | 98.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.4579619399 2 ^1A1 -111.2438698765 3 ^1A1 -111.2404024505 1 ^3A1 -111.4821517593 2 ^3A1 -111.3602469672 3 ^3A1 -111.3072933764 1 ^1B1 -111.5479694048 2 ^1B1 -111.3124100548 3 ^1B1 -111.2465343598 1 ^3B1 -111.6354492511 2 ^3B1 -111.3491915591 3 ^3B1 -111.2964335030 1 ^1B2 -111.5479694048 2 ^1B2 -111.3124100548 3 ^1B2 -111.2465343598 1 ^3B2 -111.6354492511 2 ^3B2 -111.3491915591 3 ^3B2 -111.2964335030 1 ^1A2 -111.2438698002 2 ^1A2 -111.2426749798 3 ^1A2 -110.9352247099 1 ^3A2 -111.2716747489 2 ^3A2 -111.2514074353 3 ^3A2 -110.9561393182 Total SCF energy: -111.7786450760 Total RSTAR energy: -112.0223907988 Total CC3 energy: -112.0270177393 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5640386 | 15.34827 | 123792.164 | 95.04 | | ^1A1 | 2 | 0.7760649 | 21.11780 | 170326.564 | 94.25 | | ^1A1 | 3 | 0.7812606 | 21.25918 | 171466.880 | 96.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5399865 | 14.69378 | 118513.327 | 98.80 | | ^3A1 | 2 | 0.6621972 | 18.01930 | 145335.481 | 99.51 | | ^3A1 | 3 | 0.7157727 | 19.47716 | 157093.938 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4738338 | 12.89367 | 103994.490 | 95.10 | | ^1B1 | 2 | 0.7109711 | 19.34651 | 156040.118 | 94.62 | | ^1B1 | 3 | 0.7739620 | 21.06058 | 169865.017 | 95.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3867876 | 10.52503 | 84890.059 | 99.28 | | ^3B1 | 2 | 0.6744485 | 18.35268 | 148024.325 | 98.50 | | ^3B1 | 3 | 0.7243722 | 19.71117 | 158981.313 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4738338 | 12.89367 | 103994.490 | 95.10 | | ^1B2 | 2 | 0.7109711 | 19.34651 | 156040.118 | 94.62 | | ^1B2 | 3 | 0.7739620 | 21.06058 | 169865.017 | 95.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3867876 | 10.52503 | 84890.059 | 99.28 | | ^3B2 | 2 | 0.6744485 | 18.35268 | 148024.325 | 98.50 | | ^3B2 | 3 | 0.7243722 | 19.71117 | 158981.313 | 99.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7760687 | 21.11790 | 170327.388 | 92.21 | | ^1A2 | 2 | 0.7793250 | 21.20651 | 171042.063 | 96.49 | | ^1A2 | 3 | 1.0181946 | 27.70649 | 223467.890 | 7.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.7510053 | 20.43589 | 164826.610 | 99.05 | | ^3A2 | 2 | 0.7680665 | 20.90015 | 168571.108 | 97.53 | | ^3A2 | 3 | 0.9953368 | 27.08449 | 218451.171 | 16.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -111.4629791350 2 ^1A1 -111.2509528056 3 ^1A1 -111.2457571422 1 ^3A1 -111.4870312832 2 ^3A1 -111.3648205585 3 ^3A1 -111.3112450860 1 ^1B1 -111.5531839731 2 ^1B1 -111.3160466422 3 ^1B1 -111.2530557663 1 ^3B1 -111.6402301671 2 ^3B1 -111.3525692850 3 ^3B1 -111.3026455698 1 ^1B2 -111.5531839731 2 ^1B2 -111.3160466422 3 ^1B2 -111.2530557663 1 ^3B2 -111.6402301671 2 ^3B2 -111.3525692850 3 ^3B2 -111.3026455698 1 ^1A2 -111.2509490509 2 ^1A2 -111.2476927506 3 ^1A2 -111.0088231054 1 ^3A2 -111.2760124404 2 ^3A2 -111.2589512491 3 ^3A2 -111.0316809594 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 640.648 94.356 Date and time (Linux) : Wed Oct 9 14:40:52 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 41 seconds Total wall time used in DALTON: 1 minute 34 seconds Date and time (Linux) : Wed Oct 9 14:40:52 2019 Host name : nazare063.cluster