************************************************************************ *************** 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 14:40:38 2019 Host name : nazare062.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 2.600 ******************************************************************* *********** 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 1.11448811 Isotope 1 6 : 0.00000000 0.00000000 -1.48551189 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4855118867 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1144881133 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.978754 0.000000 1.000000 0.000000 IC 12.978754 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38938.95 MHz ( 1.298863 cm-1) @ Nuclear repulsion energy : 18.461538461538 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 0.00283359 0.00720226 0.02402414 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.682953 -11.341883 -1.472234 -0.804846 -0.495529 -0.207457 Huckel EWMO eigenvalues for symmetry : 2 -0.676534 -0.346566 Huckel EWMO eigenvalues for symmetry : 3 -0.676534 -0.346566 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:40:38 2019 Host name : nazare062.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -112.452040196 1.73D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 2.004626 @ MULPOP C 0.55; O -0.55; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.600296298 8.44D-01 -1.48D-01 5 1 1 0 Virial theorem: -V/T = 2.014295 @ MULPOP C 0.00; O -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.633139864 3.33D-01 -3.28D-02 5 1 1 0 Virial theorem: -V/T = 2.005377 @ MULPOP C 0.37; O -0.37; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.638400215 5.79D-02 -5.26D-03 5 1 1 0 Virial theorem: -V/T = 2.008541 @ MULPOP C 0.32; O -0.32; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.638841615 1.92D-02 -4.41D-04 5 1 1 0 Virial theorem: -V/T = 2.008496 @ MULPOP C 0.31; O -0.31; ----------------------------------------------------------------------------- @ 6 -112.638926167 1.07D-02 -8.46D-05 5 1 1 0 Virial theorem: -V/T = 2.008446 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 7 -112.638942777 1.06D-03 -1.66D-05 5 1 1 0 Virial theorem: -V/T = 2.008469 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 8 -112.638942956 9.68D-05 -1.79D-07 5 1 1 0 Virial theorem: -V/T = 2.008472 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 9 -112.638942957 7.23D-06 -1.35D-09 5 1 1 0 Virial theorem: -V/T = 2.008472 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 10 -112.638942957 1.08D-06 -5.85D-12 5 1 1 0 Virial theorem: -V/T = 2.008472 @ MULPOP C 0.32; O -0.32; ----------------------------------------------------------------------------- @ 11 -112.638942957 2.91D-07 -8.53D-14 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -112.638942957257 2.91D-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 -20.66509567 -11.45936234 -1.37116688 -0.78860257 -0.55671278 0.33713381 0.61635579 0.69625538 1.12009152 1.33191599 1.81347515 1.92221539 2.59447130 2.93301577 3.58126847 5.88957256 2 B1 -0.54438455 0.06534326 0.66138627 1.24018416 1.42965068 3.21242928 3 B2 -0.54438455 0.06534326 0.66138627 1.24018416 1.42965068 3.21242928 4 A2 1.33191599 2.93301577 E(LUMO) : 0.06534326 au (symmetry 3) - E(HOMO) : -0.54438455 au (symmetry 2) ------------------------------------------ gap : 0.60972781 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.034 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.638942957257 @ Nuclear repulsion: 18.461538461538 @ Electronic energy: -131.100481418796 @ Final gradient norm: 0.000000291117 Date and time (Linux) : Wed Oct 9 14:40:38 2019 Host name : nazare062.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0001 0.9999 -0.0046 0.0189 -0.0026 -0.0555 -0.5940 2 C :s 0.0004 0.0012 0.3490 0.8464 0.4557 0.0830 -2.5359 3 C :s 0.0010 0.0025 -0.1200 -0.1696 0.1880 1.1055 3.5189 4 C :pz 0.0003 0.0032 0.2216 0.0601 -0.6945 0.3329 0.4863 5 C :pz 0.0005 -0.0014 -0.0834 -0.0684 0.1489 1.2900 -0.3995 6 C :dxx -0.0000 -0.0010 -0.0076 -0.0015 0.0053 -0.0046 -0.1664 7 C :dyy -0.0000 -0.0010 -0.0076 -0.0015 0.0053 -0.0046 -0.1664 8 C :dzz -0.0002 -0.0001 0.0232 0.0122 -0.0294 -0.0033 -0.1843 9 O :s 1.0004 0.0001 -0.0041 -0.0024 -0.0018 0.0534 -0.0190 10 O :s 0.0028 0.0010 0.8618 -0.4364 0.0610 -0.2278 -0.1428 11 O :s -0.0015 -0.0020 -0.0542 -0.0882 0.0601 -1.2423 -0.1284 12 O :pz -0.0018 -0.0004 -0.1391 -0.5163 0.5555 0.3697 -0.0988 13 O :pz 0.0018 0.0013 0.0289 0.0356 -0.0013 0.5636 0.0989 14 O :dxx -0.0006 0.0001 -0.0022 -0.0019 0.0016 0.0201 -0.0011 15 O :dyy -0.0006 0.0001 -0.0022 -0.0019 0.0016 0.0201 -0.0011 16 O :dzz -0.0005 -0.0001 0.0078 0.0132 -0.0102 0.0075 -0.0041 Orbital 8 9 10 11 12 13 14 1 C :s -0.2197 -0.1373 0.0000 0.0458 0.1114 0.2129 -0.0000 2 C :s -1.0910 -0.4622 0.0000 0.3332 -0.0129 2.7065 -0.0000 3 C :s 1.3380 -0.1372 -0.0000 -1.7764 -1.1187 -0.0120 -0.0000 4 C :pz -1.4626 -0.4794 0.0000 -0.5374 -0.1914 -0.1772 -0.0000 5 C :pz 1.7378 -0.0198 -0.0000 -0.9319 -0.6456 0.0273 0.0000 6 C :dxx -0.0745 0.0835 0.4973 0.0102 0.4713 -0.7064 0.0607 7 C :dyy -0.0745 0.0835 -0.4973 0.0102 0.4713 -0.7064 -0.0607 8 C :dzz 0.0741 -0.3093 0.0000 -0.2241 -0.5478 -0.9236 0.0000 9 O :s 0.0562 0.0931 0.0000 -0.7927 -0.0576 0.0936 -0.0000 10 O :s 0.3046 0.5774 0.0000 -3.0767 -0.0629 0.4342 -0.0000 11 O :s -0.8201 -0.1098 -0.0000 5.4969 1.2265 -0.3436 0.0000 12 O :pz -0.5674 0.9909 0.0000 0.2970 -0.9581 -0.3985 0.0000 13 O :pz 0.2377 -1.8687 -0.0000 -1.4419 0.4029 0.0711 -0.0000 14 O :dxx 0.0319 0.0415 0.0301 -0.1278 0.0031 0.0160 -0.5000 15 O :dyy 0.0319 0.0415 -0.0301 -0.1278 0.0031 0.0160 0.5000 16 O :dzz -0.0390 0.0332 -0.0000 -0.2400 -0.0095 0.0407 0.0000 Orbital 15 1 C :s 0.1183 2 C :s 0.4064 3 C :s 0.2111 4 C :pz 1.0211 5 C :pz 0.0425 6 C :dxx -0.0153 7 C :dyy -0.0153 8 C :dzz 0.4712 9 O :s 0.2957 10 O :s 1.0936 11 O :s -2.2778 12 O :pz 0.0931 13 O :pz 0.9019 14 O :dxx 0.3380 15 O :dyy 0.3380 16 O :dzz -0.6555 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px -0.3766 -0.7468 1.5458 -0.0006 -0.1454 0.1406 2 C :px 0.0095 -0.2840 -1.7972 -0.3105 0.3629 0.0959 3 C :dxz -0.0511 0.0113 0.0465 0.1429 1.0087 0.4613 4 O :px -0.8074 0.4752 0.0315 -1.4083 0.1733 0.0890 5 O :px -0.0318 0.1650 0.0978 1.7406 -0.6868 -0.3193 6 O :dxz 0.0239 0.0086 -0.0274 0.0087 -0.1401 1.0404 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py -0.3766 -0.7468 1.5458 -0.0006 -0.1454 0.1406 2 C :py 0.0095 -0.2840 -1.7972 -0.3105 0.3629 0.0959 3 C :dyz -0.0511 0.0113 0.0465 0.1429 1.0087 0.4613 4 O :py -0.8074 0.4752 0.0315 -1.4083 0.1733 0.0890 5 O :py -0.0318 0.1650 0.0978 1.7406 -0.6868 -0.3193 6 O :dyz 0.0239 0.0086 -0.0274 0.0087 -0.1401 1.0404 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9945 -0.1214 2 O :dxy -0.0601 1.0001 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:40:38 2019 Host name : nazare062.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6651 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4594 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 : -112.9756619304088190 Iter. 1: Coupled cluster CC2 energy : -112.9722410179056595 Iter. 2: Coupled cluster CC2 energy : -112.9908723534582862 Iter. 3: Coupled cluster CC2 energy : -113.0025148174989766 Iter. 4: Coupled cluster CC2 energy : -113.0019145850157116 Iter. 5: Coupled cluster CC2 energy : -113.0018297351799248 Iter. 6: Coupled cluster CC2 energy : -113.0019226311635379 Iter. 7: Coupled cluster CC2 energy : -113.0019077349364807 Iter. 8: Coupled cluster CC2 energy : -113.0019038572104364 Iter. 9: Coupled cluster CC2 energy : -113.0019041569572096 Iter. 10: Coupled cluster CC2 energy : -113.0019046507751881 Iter. 11: Coupled cluster CC2 energy : -113.0019047393753198 Iter. 12: Coupled cluster CC2 energy : -113.0019048366926597 Iter. 13: Coupled cluster CC2 energy : -113.0019048591278761 Iter. 14: Coupled cluster CC2 energy : -113.0019048671161102 CC2 energy converged to within 0.10D-07 is -113.001904867116 Final 2-norm of the CC vector function: 5.43500447D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6389429573 Total MP2 energy: -112.9756619304 Total CC2 energy: -113.0019048671 +--------------------------------------------+ ! 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. 34 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2639865030 7.1834381600 2 0.3486326419 9.4867767680 3 0.5708247228 15.5329308483 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.737918364092039 @@ 1 2 -112.653272225175968 @@ 1 3 -112.431080144329243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0256 % Double Excitation Contribution : 4.9744 % ||T1||/||T2|| : 4.3707 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 | | 0.683184 | | 3 3 | 1 1 | 39 | | -0.683184 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.105843 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.105843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194962 Printed all double excitations greater than 0.044607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0964 % Double Excitation Contribution : 8.9036 % ||T1||/||T2|| : 3.1987 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 | | 0.273845 | | 2 2 | 1 1 | 34 | | 0.623881 | | 3 3 | 1 1 | 39 | | 0.623881 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.111757 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.184951 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.111757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.190889 Printed all double excitations greater than 0.059678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0435 % Double Excitation Contribution : 5.9565 % ||T1||/||T2|| : 3.9735 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 | | 0.924993 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | 0.050569 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.100502 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.100502 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.073163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.193952 Printed all double excitations greater than 0.048812 -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1946289975 5.2961244289 2 0.2254615521 6.1351209194 3 0.4704768236 12.8023256094 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.807275869632633 @@ 1 2 -112.776443314993159 @@ 1 3 -112.531428043494614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6562 % Double Excitation Contribution (+/-): 0.8399 % / 0.5039 % ||T1||/||T2|| : 8.5683 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 | | 0.693101 | | 3 3 | 1 1 | 39 | | 0.693101 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.071978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198652 Printed all double excitations greater than 0.023184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4139 % Double Excitation Contribution (+/-): 0.2917 % / 1.2945 % ||T1||/||T2|| : 7.8769 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 | | 0.694127 | | 3 3 | 1 1 | 39 | | -0.694127 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.084016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6480 % Double Excitation Contribution (+/-): 0.4339 % / 0.9180 % ||T1||/||T2|| : 8.5420 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 | | 0.953772 | | 1 1 | 3 3 | 25 | | -0.260027 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.034420 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.043558 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.034420 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.043558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023255 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2499267864 6.8008538079 2 0.4640046624 12.6262091432 3 0.5514953528 15.0069519360 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.751978080759670 @@ 2 2 -112.537900204737525 @@ 2 3 -112.450409514282072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7544 % Double Excitation Contribution : 5.2456 % ||T1||/||T2|| : 4.2501 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 | | 0.955080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.060637 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.102179 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.053330 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.122303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194684 Printed all double excitations greater than 0.045807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5009 % Double Excitation Contribution : 10.4991 % ||T1||/||T2|| : 2.9197 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 | | 0.906123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 2 1 | 6 2 | 34 | 0.071506 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.067809 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.190562 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.151770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.189210 Printed all double excitations greater than 0.064805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9182 % Double Excitation Contribution : 5.0818 % ||T1||/||T2|| : 4.3218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.941885 | | 1 2 | 3 1 | 18 | | -0.200193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.123547 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.102433 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.050522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194852 Printed all double excitations greater than 0.045086 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1882464583 5.1224467019 2 0.3764143223 10.2427547467 3 0.5095976882 13.8668584861 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.813658408856256 @@ 2 2 -112.625490544798325 @@ 2 3 -112.492307178916235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9182 % Double Excitation Contribution (+/-): 0.3198 % / 0.7620 % ||T1||/||T2|| : 9.5622 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 | | 0.976091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.033168 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043333 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.032907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4332 % Double Excitation Contribution (+/-): 0.6966 % / 1.8702 % ||T1||/||T2|| : 6.1611 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 | | 0.964920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.032805 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.036446 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.053243 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.051827 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.068511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5984 % Double Excitation Contribution (+/-): 0.3542 % / 1.0473 % ||T1||/||T2|| : 8.3875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.953285 | | 1 2 | 3 1 | 18 | | -0.248557 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.054402 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.041761 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.048545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023677 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2499267864 6.8008538079 2 0.4640046624 12.6262091432 3 0.5514953528 15.0069519360 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.751978080759670 @@ 3 2 -112.537900204737539 @@ 3 3 -112.450409514282057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7544 % Double Excitation Contribution : 5.2456 % ||T1||/||T2|| : 4.2501 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 | | 0.955080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.060637 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.122303 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.053330 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.102179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194684 Printed all double excitations greater than 0.045807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5009 % Double Excitation Contribution : 10.4991 % ||T1||/||T2|| : 2.9197 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 | | 0.906123 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 3 1 | 11 2 | 39 | 0.071506 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.067809 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.151770 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.190562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.189210 Printed all double excitations greater than 0.064805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9182 % Double Excitation Contribution : 5.0818 % ||T1||/||T2|| : 4.3218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.941885 | | 1 3 | 3 1 | 20 | | -0.200193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.102433 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.123547 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.050522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194852 Printed all double excitations greater than 0.045086 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1882464583 5.1224467019 2 0.3764143223 10.2427547467 3 0.5095976882 13.8668584861 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.813658408856256 @@ 3 2 -112.625490544798339 @@ 3 3 -112.492307178916235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9182 % Double Excitation Contribution (+/-): 0.3198 % / 0.7620 % ||T1||/||T2|| : 9.5622 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 | | 0.976091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032907 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.043333 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.033168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4332 % Double Excitation Contribution (+/-): 0.6966 % / 1.8702 % ||T1||/||T2|| : 6.1611 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 | | 0.964920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.036446 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.068511 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.053243 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.051827 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.032805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5984 % Double Excitation Contribution (+/-): 0.3542 % / 1.0473 % ||T1||/||T2|| : 8.3875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.953285 | | 1 3 | 3 1 | 20 | | -0.248557 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.048545 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.054402 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.041761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023677 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2518608326 6.8534818843 2 0.2639877463 7.1834719900 3 0.8113836487 22.0788722068 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.750044034480453 @@ 4 2 -112.737917120863770 @@ 4 3 -112.190521218405280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9612 % Double Excitation Contribution : 6.0388 % ||T1||/||T2|| : 3.9446 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 | | -0.679036 | | 3 2 | 1 1 | 7 | | 0.679046 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.094238 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.094237 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.094237 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.094236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.193867 Printed all double excitations greater than 0.049148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7539 % Double Excitation Contribution : 7.2461 % ||T1||/||T2|| : 3.5778 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 | | 0.674970 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.108364 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.100773 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.100772 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.108363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.192618 Printed all double excitations greater than 0.053837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8621 % Double Excitation Contribution : 11.1379 % ||T1||/||T2|| : 2.8246 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 | | 0.657409 | | 3 2 | 2 1 | 8 | | 0.657435 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.132673 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.133748 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.132669 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.133743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.188533 Printed all double excitations greater than 0.066747 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2254586399 6.1350416738 2 0.2484682932 6.7611661890 3 0.8120563036 22.0971760783 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.776446227213924 @@ 4 2 -112.753436573963754 @@ 4 3 -112.189848563484148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4138 % Double Excitation Contribution (+/-): 0.2917 % / 1.2945 % ||T1||/||T2|| : 7.8767 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 | | 0.694122 | | 3 2 | 1 1 | 7 | | 0.694133 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.043933 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.040085 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.040073 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.043938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0304 % Double Excitation Contribution (+/-): 0.3213 % / 1.6483 % ||T1||/||T2|| : 7.0549 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 | | 0.693612 | | 3 2 | 1 1 | 7 | | -0.693595 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.051802 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.044033 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.044036 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.051802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5075 % Double Excitation Contribution (+/-): 0.8345 % / 2.6580 % ||T1||/||T2|| : 5.2567 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 | | 0.685730 | | 3 2 | 2 1 | 8 | | 0.685710 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.065463 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.045939 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.066019 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.045940 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.065465 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.066021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196476 Printed all double excitations greater than 0.037377 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 : -113.0019048671161102 Iter. 1: Coupled cluster CCSD energy : -112.9458402689984808 Iter. 2: Coupled cluster CCSD energy : -112.9644637576226103 Iter. 3: Coupled cluster CCSD energy : -112.9704759072060796 Iter. 4: Coupled cluster CCSD energy : -112.9709304659027396 Iter. 5: Coupled cluster CCSD energy : -112.9708227851859874 Iter. 6: Coupled cluster CCSD energy : -112.9706717990118392 Iter. 7: Coupled cluster CCSD energy : -112.9706189004750456 Iter. 8: Coupled cluster CCSD energy : -112.9706127818488568 Iter. 9: Coupled cluster CCSD energy : -112.9706094090821722 Iter. 10: Coupled cluster CCSD energy : -112.9706104173996550 Iter. 11: Coupled cluster CCSD energy : -112.9706096815807115 Iter. 12: Coupled cluster CCSD energy : -112.9706096068294556 Iter. 13: Coupled cluster CCSD energy : -112.9706095952579119 Iter. 14: Coupled cluster CCSD energy : -112.9706095890470294 CCSD energy converged to within 0.10D-07 is -112.970609589047 Final 2-norm of the CC vector function: 1.10519427D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6389429573 Total RSTAR energy: -113.0019048671 Total CCSD energy: -112.9706095890 +--------------------------------------------+ ! 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 0.2279395600 6.2025509449 2 0.3720527839 10.1240712490 3 0.5802556626 15.7895597762 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.742670029006675 @@ 1 2 -112.598556805148831 @@ 1 3 -112.390353926402639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8204 % Double Excitation Contribution : 7.1796 % ||T1||/||T2|| : 3.5956 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 | | 0.674985 | | 3 3 | 1 1 | 39 | | -0.674985 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.136366 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.136366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.192687 Printed all double excitations greater than 0.053590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7746 % Double Excitation Contribution : 8.2254 % ||T1||/||T2|| : 3.3403 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 | | 0.347142 | | 1 1 | 3 3 | 25 | | -0.202145 | | 2 2 | 1 1 | 34 | | 0.602345 | | 3 3 | 1 1 | 39 | | 0.602345 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.123268 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.120018 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.123268 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.086390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191598 Printed all double excitations greater than 0.057360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2743 % Double Excitation Contribution : 16.7257 % ||T1||/||T2|| : 2.2313 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 | | 0.836771 | | 2 2 | 1 1 | 34 | | -0.208610 | | 3 3 | 1 1 | 39 | | -0.208610 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.090404 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.090404 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.167605 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.167605 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.094827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.182510 Printed all double excitations greater than 0.081794 -------------------------- 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 0.1664403200 4.5290714959 2 0.1986145988 5.4045781577 3 0.4644694017 12.6388553429 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.804169269034901 @@ 1 2 -112.771994990244764 @@ 1 3 -112.506140187365531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7359 % Double Excitation Contribution (+/-): 0.6744 % / 0.5897 % ||T1||/||T2|| : 8.8378 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 | | 0.693194 | | 3 3 | 1 1 | 39 | | 0.693194 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.063158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3110 % Double Excitation Contribution (+/-): 0.1876 % / 1.5014 % ||T1||/||T2|| : 7.6294 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 | | 0.693754 | | 3 3 | 1 1 | 39 | | -0.693754 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.090620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2179 % Double Excitation Contribution (+/-): 0.2514 % / 1.5308 % ||T1||/||T2|| : 7.4238 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 | | 0.943363 | | 1 1 | 3 3 | 25 | | -0.287769 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.043640 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.043640 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.035110 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.035110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026699 ******************************************************************************* -------------------------- 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 0.2421351968 6.5888338709 2 0.4347588732 11.8303907381 3 0.5235481837 14.2464707804 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.728474392246767 @@ 2 2 -112.535850715817418 @@ 2 3 -112.447061405299962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5221 % Double Excitation Contribution : 5.4779 % ||T1||/||T2|| : 4.1539 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 | | 0.953489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.064716 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080982 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.052911 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.120457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194445 Printed all double excitations greater than 0.046810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0485 % Double Excitation Contribution : 33.9515 % ||T1||/||T2|| : 1.3948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.183098 | | 2 1 | 1 2 | 6 | | 0.777855 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.423662 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.186807 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.250745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.162540 Printed all double excitations greater than 0.116536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7732 % Double Excitation Contribution : 13.2268 % ||T1||/||T2|| : 2.5613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.892754 | | 1 2 | 3 1 | 18 | | -0.230652 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.144770 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.087118 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.080889 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.175267 | | 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.106151 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.129908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.186304 Printed all double excitations greater than 0.072737 ******************************************************************************* -------------------------- 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 0.1773085851 4.8248120328 2 0.3673564284 9.9962769163 3 0.4688313652 12.7575504083 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.793301003948287 @@ 2 2 -112.603253160604964 @@ 2 3 -112.501778223842337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7496 % Double Excitation Contribution (+/-): 0.2113 % / 1.0391 % ||T1||/||T2|| : 8.8868 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 | | 0.974692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.026331 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043662 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.027201 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.024499 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.030917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9549 % Double Excitation Contribution (+/-): 0.4233 % / 3.6218 % ||T1||/||T2|| : 4.8704 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 | | 0.954006 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.049168 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.050100 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.107457 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.046054 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.097368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195913 Printed all double excitations greater than 0.040225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4796 % Double Excitation Contribution (+/-): 4.5178 % / 26.0026 % ||T1||/||T2|| : 1.5088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.783984 | | 1 2 | 3 1 | 18 | | -0.240006 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.126750 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.288192 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.184977 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | 0.145011 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.340168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.166709 Printed all double excitations greater than 0.110490 ******************************************************************************* -------------------------- 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 0.2421351968 6.5888338709 2 0.4347588732 11.8303907381 3 0.5235481837 14.2464707804 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.728474392246767 @@ 3 2 -112.535850715817418 @@ 3 3 -112.447061405299976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5221 % Double Excitation Contribution : 5.4779 % ||T1||/||T2|| : 4.1539 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 | | 0.953489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.064716 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.120457 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.052911 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.080982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194445 Printed all double excitations greater than 0.046810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0485 % Double Excitation Contribution : 33.9515 % ||T1||/||T2|| : 1.3948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.183098 | | 3 1 | 1 2 | 6 | | 0.777855 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.186807 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.423662 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.250745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.162540 Printed all double excitations greater than 0.116536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7732 % Double Excitation Contribution : 13.2268 % ||T1||/||T2|| : 2.5613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.892754 | | 1 3 | 3 1 | 20 | | -0.230652 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.087118 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.144770 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.080889 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.129908 | | 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.106151 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.175267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.186304 Printed all double excitations greater than 0.072737 ******************************************************************************* -------------------------- 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 0.1773085851 4.8248120328 2 0.3673564284 9.9962769163 3 0.4688313652 12.7575504083 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.793301003948287 @@ 3 2 -112.603253160604950 @@ 3 3 -112.501778223842351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7496 % Double Excitation Contribution (+/-): 0.2113 % / 1.0391 % ||T1||/||T2|| : 8.8868 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 | | 0.974692 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.043662 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.027201 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.030917 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.026331 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.024499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9549 % Double Excitation Contribution (+/-): 0.4233 % / 3.6218 % ||T1||/||T2|| : 4.8704 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 | | 0.954006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049168 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.107457 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.050100 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.097368 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.046054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195913 Printed all double excitations greater than 0.040225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4796 % Double Excitation Contribution (+/-): 4.5178 % / 26.0026 % ||T1||/||T2|| : 1.5088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.783984 | | 1 3 | 3 1 | 20 | | -0.240006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.126750 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.288192 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.184977 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.340168 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | 0.145011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.166709 Printed all double excitations greater than 0.110490 ******************************************************************************* -------------------------- 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 0.2242719838 6.1027511187 2 0.2279374174 6.2024926404 3 0.5812223440 15.8158645152 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.746337605249209 @@ 4 2 -112.742672171657190 @@ 4 3 -112.389387245004187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2674 % Double Excitation Contribution : 7.7326 % ||T1||/||T2|| : 3.4543 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 | | -0.672805 | | 3 2 | 1 1 | 7 | | 0.672805 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.113551 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.113551 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.113551 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.113551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.192112 Printed all double excitations greater than 0.055615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2752 % Double Excitation Contribution : 10.7248 % ||T1||/||T2|| : 2.8852 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 | | 0.661969 | | 3 2 | 1 1 | 7 | | 0.661969 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.139759 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.127724 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.127724 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.139759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.188971 Printed all double excitations greater than 0.065497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8186 % Double Excitation Contribution : 99.1814 % ||T1||/||T2|| : 0.0909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.027148 | | 3 2 | 1 1 | 7 | | 0.027148 | | 4 1 | 1 3 | 5 | | -0.079711 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.218685 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.945008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.018096 Printed all double excitations greater than 0.199180 ******************************************************************************* -------------------------- 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 0.1986174714 5.4046563240 2 0.2160297585 5.8784687590 3 0.5337834671 14.5249870072 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.771992117687702 @@ 4 2 -112.754579830557631 @@ 4 3 -112.436826121984041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3112 % Double Excitation Contribution (+/-): 0.1876 % / 1.5012 % ||T1||/||T2|| : 7.6298 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 | | 0.693754 | | 3 2 | 1 1 | 7 | | 0.693754 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.050953 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.039657 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.039657 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.050953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5432 % Double Excitation Contribution (+/-): 0.1890 % / 2.2678 % ||T1||/||T2|| : 6.3011 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 | | 0.691843 | | 3 2 | 1 1 | 7 | | -0.691843 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.064820 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.046835 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.046835 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.064820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197528 Printed all double excitations greater than 0.031348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7607 % Double Excitation Contribution (+/-): 7.2466 % / 91.9927 % ||T1||/||T2|| : 0.0876 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 | | 0.060928 | | 3 2 | 1 1 | 7 | | -0.060928 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.222239 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.253785 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.903910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.017444 Printed all double excitations greater than 0.199238 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 : -112.9706095890470294 Iter. 1: Coupled cluster CC3 energy : -113.0005378086879944 Iter. 2: Coupled cluster CC3 energy : -112.9959258054477829 Iter. 3: Coupled cluster CC3 energy : -112.9973496747147834 Iter. 4: Coupled cluster CC3 energy : -112.9978152158609106 Iter. 5: Coupled cluster CC3 energy : -112.9978046238210680 Iter. 6: Coupled cluster CC3 energy : -112.9978400424136709 Iter. 7: Coupled cluster CC3 energy : -112.9978395807513749 Iter. 8: Coupled cluster CC3 energy : -112.9978405073700714 Iter. 9: Coupled cluster CC3 energy : -112.9978404366550819 Iter. 10: Coupled cluster CC3 energy : -112.9978404233151110 Iter. 11: Coupled cluster CC3 energy : -112.9978404483779713 Iter. 12: Coupled cluster CC3 energy : -112.9978404632877300 Iter. 13: Coupled cluster CC3 energy : -112.9978404702420676 CC3 energy converged to within 0.10D-07 is -112.997840470242 Final 2-norm of the CC vector function: 4.48233394D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.6389429573 Total RSTAR energy: -112.9706095890 Total CC3 energy: -112.9978404702 +--------------------------------------------+ ! 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= 0.580256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2347114912 6.3868245650 2 0.3700369406 10.0692173612 3 0.5296153112 14.4115657179 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.763128979061847 @@ 1 2 -112.627803529691633 @@ 1 3 -112.468225158993320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2162 % Double Excitation Contribution : 9.7838 % ||T1||/||T2|| : 3.0366 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 | | 0.665592 | | 3 3 | 1 1 | 39 | | -0.665592 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.166557 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.166557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.189964 Printed all double excitations greater than 0.062558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4418 % Double Excitation Contribution : 16.5582 % ||T1||/||T2|| : 2.2448 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 | | 0.351584 | | 1 1 | 3 3 | 25 | | -0.198144 | | 2 2 | 1 1 | 34 | | 0.565966 | | 3 3 | 1 1 | 39 | | 0.565966 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.181244 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.201160 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.181244 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.135064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.182693 Printed all double excitations greater than 0.081384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6807 % Double Excitation Contribution : 80.3193 % ||T1||/||T2|| : 0.4950 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 | | 0.429817 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.508451 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.508389 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.344036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9056 Printed all single excitations greater than 0.088726 Printed all double excitations greater than 0.179242 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= 0.529615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234977 6.394043 2 0.369446 10.053135 3 0.531628 14.466338 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= 0.531628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234974 6.393961 2 0.369464 10.053624 3 0.531549 14.464191 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.466291199509598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3606 % Double Excitation Contribution : 9.6394 % ||T1||/||T2|| : 3.0617 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 | | 0.666141 | | 3 3 | 1 1 | 39 | | -0.666137 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.164828 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.164834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.190116 Printed all double excitations greater than 0.062095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0911 % Double Excitation Contribution : 15.9089 % ||T1||/||T2|| : 2.2991 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 | | 0.349580 | | 1 1 | 3 3 | 25 | | -0.197905 | | 2 2 | 1 1 | 34 | | 0.569568 | | 3 3 | 1 1 | 39 | | 0.569569 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.177519 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.193688 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.177519 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.134270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.183402 Printed all double excitations greater than 0.079772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9451 % Double Excitation Contribution : 80.0549 % ||T1||/||T2|| : 0.4991 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 | | 0.432843 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.517654 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.516552 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | 0.318501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9075 Printed all single excitations greater than 0.089320 Printed all double excitations greater than 0.178947 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= 0.369464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235738 6.414757 2 0.368376 10.024015 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= 0.368376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235739 6.414797 2 0.368373 10.023935 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.629467612570735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7404 % Double Excitation Contribution : 9.2596 % ||T1||/||T2|| : 3.1304 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 | | 0.667572 | | 3 3 | 1 1 | 39 | | -0.667572 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.160271 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.160271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.190516 Printed all double excitations greater than 0.060859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6779 % Double Excitation Contribution : 14.3221 % ||T1||/||T2|| : 2.4459 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 | | 0.344844 | | 1 1 | 3 3 | 25 | | -0.197261 | | 2 2 | 1 1 | 34 | | 0.578200 | | 3 3 | 1 1 | 39 | | 0.578200 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.167881 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.175278 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.167881 | | 2 3 3 2 | 1 1 1 1 | 12 7 | 1831 | -0.131324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.185125 Printed all double excitations greater than 0.075689 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236310 6.430332 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236310 6.430313 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.761530825706359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9916 % Double Excitation Contribution : 9.0084 % ||T1||/||T2|| : 3.1782 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 | | 0.668518 | | 3 3 | 1 1 | 39 | | -0.668518 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.157231 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.157231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.190779 Printed all double excitations greater than 0.060028 -------------------------- 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= 0.464469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1808050346 4.9199552641 2 0.2100869590 5.7167569581 3 0.4547440564 12.3742152357 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.817035435625243 @@ 1 2 -112.787753511268861 @@ 1 3 -112.543096413847977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1477 % Double Excitation Contribution (+/-): 1.1918 % / 0.6605 % ||T1||/||T2|| : 7.2792 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 | | 0.691323 | | 3 3 | 1 1 | 39 | | 0.691323 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.090979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198139 Printed all double excitations greater than 0.027220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4886 % Double Excitation Contribution (+/-): 0.1992 % / 2.3122 % ||T1||/||T2|| : 6.2304 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 | | 0.690986 | | 3 3 | 1 1 | 39 | | -0.690986 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.121259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.031695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5684 % Double Excitation Contribution (+/-): 0.3052 % / 2.1265 % ||T1||/||T2|| : 6.3344 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 | | 0.942975 | | 1 1 | 3 3 | 25 | | -0.272664 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.050133 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.050133 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.046847 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.032155 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.046847 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.032155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197553 Printed all double excitations greater than 0.031187 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= 0.454744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180771 4.919023 2 0.210087 5.716766 3 0.454826 12.376456 Converged root to diff. -0.000082 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.543014084983142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1552 % Double Excitation Contribution (+/-): 1.1846 % / 0.6602 % ||T1||/||T2|| : 7.2942 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 | | 0.691350 | | 3 3 | 1 1 | 39 | | 0.691350 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.090633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198147 Printed all double excitations greater than 0.027165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4980 % Double Excitation Contribution (+/-): 0.1990 % / 2.3029 % ||T1||/||T2|| : 6.2425 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 | | 0.691021 | | 3 3 | 1 1 | 39 | | -0.691021 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.120928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.031635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5705 % Double Excitation Contribution (+/-): 0.3047 % / 2.1248 % ||T1||/||T2|| : 6.3372 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 | | 0.942993 | | 1 1 | 3 3 | 25 | | -0.272668 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.050093 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.050093 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.046822 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.032144 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.046822 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.032144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197556 Printed all double excitations greater than 0.031174 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= 0.210087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180152 4.902191 2 0.210172 5.719073 Converged root to diff. -0.000085 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.787668381863540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3031 % Double Excitation Contribution (+/-): 1.0407 % / 0.6562 % ||T1||/||T2|| : 7.6112 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 | | 0.691887 | | 3 3 | 1 1 | 39 | | 0.691887 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.083277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6915 % Double Excitation Contribution (+/-): 0.1978 % / 2.1107 % ||T1||/||T2|| : 6.5053 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 | | 0.691740 | | 3 3 | 1 1 | 39 | | -0.691740 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.113747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197678 Printed all double excitations greater than 0.030387 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180093 4.900591 Converged root to diff. 0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.817747044146813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3164 % Double Excitation Contribution (+/-): 1.0279 % / 0.6557 % ||T1||/||T2|| : 7.6418 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 | | 0.691934 | | 3 3 | 1 1 | 39 | | 0.691934 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.082598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025951 ******************************************************************************* -------------------------- 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= 0.523548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2405196233 6.5448718801 2 0.3992564279 10.8643200573 3 0.5038576656 13.7106645257 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.757320846924472 @@ 2 2 -112.598584042364337 @@ 2 3 -112.493982804643608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4408 % Double Excitation Contribution : 7.5592 % ||T1||/||T2|| : 3.4970 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 | | 0.946637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071726 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.110104 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.057149 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.153884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192292 Printed all double excitations greater than 0.054988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.2966 % Double Excitation Contribution : 55.7034 % ||T1||/||T2|| : 0.8918 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 | | 0.648486 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.550521 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.268092 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.346078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.133111 Printed all double excitations greater than 0.149269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0763 % Double Excitation Contribution : 67.9237 % ||T1||/||T2|| : 0.6872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.466947 | | 1 2 | 3 1 | 18 | | -0.117913 | | 2 1 | 1 2 | 6 | | -0.287121 | +-----------------------------------------------------------------------------+ | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.595644 | | 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.185411 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.450117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.113272 Printed all double excitations greater than 0.164832 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= 0.503858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240646 6.548318 2 0.399797 10.879040 3 0.504445 13.726644 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= 0.504445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240642 6.548212 2 0.399779 10.878546 3 0.504431 13.726259 Converged root to diff. 0.000014 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.493409727655006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4805 % Double Excitation Contribution : 7.5195 % ||T1||/||T2|| : 3.5070 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 | | 0.946804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071665 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.109556 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.057125 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.153334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192334 Printed all double excitations greater than 0.054843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.4863 % Double Excitation Contribution : 55.5137 % ||T1||/||T2|| : 0.8952 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 | | 0.649780 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.549408 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.266690 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.346005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.133396 Printed all double excitations greater than 0.149015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6353 % Double Excitation Contribution : 67.3647 % ||T1||/||T2|| : 0.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.475485 | | 1 2 | 3 1 | 18 | | -0.120202 | | 2 1 | 1 2 | 6 | | -0.282099 | +-----------------------------------------------------------------------------+ | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.593375 | | 2 3 3 1 | 3 1 1 3 | 14 11 | 1378 | -0.186155 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.446076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.114255 Printed all double excitations greater than 0.164152 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= 0.399779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241297 6.566028 2 0.402441 10.950968 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= 0.402441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241281 6.565595 2 0.402376 10.949205 Converged root to diff. 0.000065 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.595464583128020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6628 % Double Excitation Contribution : 7.3372 % ||T1||/||T2|| : 3.5538 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 | | 0.947553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071378 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.107010 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.057017 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.150758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.4231 % Double Excitation Contribution : 54.5769 % ||T1||/||T2|| : 0.9123 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 | | 0.656077 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.543958 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.260240 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.345027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.134793 Printed all double excitations greater than 0.147752 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242218 6.591081 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242213 6.590949 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.755627551309416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8946 % Double Excitation Contribution : 7.1054 % ||T1||/||T2|| : 3.6158 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 | | 0.948482 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.070958 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.103757 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056838 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.147410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192764 Printed all double excitations greater than 0.053312 ******************************************************************************* -------------------------- 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= 0.468831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1745736417 4.7503904382 2 0.3545545809 9.6479209255 3 0.4113949670 11.1946265095 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.823266828504785 @@ 2 2 -112.643285889295527 @@ 2 3 -112.586445503227651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1889 % Double Excitation Contribution (+/-): 0.3131 % / 1.4981 % ||T1||/||T2|| : 7.3630 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 | | 0.969885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.036655 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.057028 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032851 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.032559 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6847 % Double Excitation Contribution (+/-): 1.7648 % / 10.5505 % ||T1||/||T2|| : 2.6683 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 | | 0.899324 | | 2 1 | 1 3 | 11 | | -0.197941 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.084763 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.120044 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.189239 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.073067 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.204626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.187280 Printed all double excitations greater than 0.070186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5252 % Double Excitation Contribution (+/-): 10.3563 % / 55.1185 % ||T1||/||T2|| : 0.7262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.168547 | | 2 1 | 1 2 | 6 | | 0.537849 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.462082 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.290208 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.507567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.117516 Printed all double excitations greater than 0.161833 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= 0.411395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175058 4.763572 2 0.355417 9.671388 3 0.413072 11.240262 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= 0.413072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175046 4.763250 2 0.355396 9.670815 3 0.413028 11.239059 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.584812636357242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2084 % Double Excitation Contribution (+/-): 0.3095 % / 1.4821 % ||T1||/||T2|| : 7.4038 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 | | 0.970117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.036240 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.056571 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032514 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.032370 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.046269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1072 % Double Excitation Contribution (+/-): 1.6652 % / 10.2277 % ||T1||/||T2|| : 2.7218 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 | | 0.902670 | | 2 1 | 1 3 | 11 | | -0.192689 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.083037 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.116315 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.185671 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.072636 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.201345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.187731 Printed all double excitations greater than 0.068972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0360 % Double Excitation Contribution (+/-): 10.4970 % / 55.4670 % ||T1||/||T2|| : 0.7183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.173550 | | 2 1 | 1 2 | 6 | | 0.531377 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.461022 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.292269 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.510948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.116681 Printed all double excitations greater than 0.162436 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= 0.355396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175506 4.775751 2 0.356200 9.692703 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= 0.356200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175501 4.775629 2 0.356203 9.692773 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.641637619216652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2266 % Double Excitation Contribution (+/-): 0.3064 % / 1.4671 % ||T1||/||T2|| : 7.4423 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 | | 0.970333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.035854 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.056132 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032214 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.032186 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.045878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4911 % Double Excitation Contribution (+/-): 1.5780 % / 9.9309 % ||T1||/||T2|| : 2.7729 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 | | 0.905646 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.081457 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.112956 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.182416 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.072190 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.198222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.188139 Printed all double excitations greater than 0.067850 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176792 4.810759 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176786 4.810605 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.821053984747635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2783 % Double Excitation Contribution (+/-): 0.2978 % / 1.4240 % ||T1||/||T2|| : 7.5552 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 | | 0.970917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.034812 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.054922 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.031301 | | 3 1 2 3 | 4 3 1 1 | 10 20 | (-) 1518 | -0.031639 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.044707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026243 ******************************************************************************* -------------------------- 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= 0.523548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2405196233 6.5448718801 2 0.3992564279 10.8643200573 3 0.5038576656 13.7106645257 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.757320846924472 @@ 3 2 -112.598584042364337 @@ 3 3 -112.493982804643608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4408 % Double Excitation Contribution : 7.5592 % ||T1||/||T2|| : 3.4970 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 | | 0.946637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071726 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.153884 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.057149 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.110104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192292 Printed all double excitations greater than 0.054988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.2966 % Double Excitation Contribution : 55.7034 % ||T1||/||T2|| : 0.8918 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 | | 0.648486 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.268092 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.550521 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.346078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.133111 Printed all double excitations greater than 0.149269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0763 % Double Excitation Contribution : 67.9237 % ||T1||/||T2|| : 0.6872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.466947 | | 1 3 | 3 1 | 20 | | -0.117913 | | 3 1 | 1 2 | 6 | | -0.287121 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.450117 | | 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.185411 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.595644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.113272 Printed all double excitations greater than 0.164832 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= 0.503858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240646 6.548318 2 0.399797 10.879040 3 0.504445 13.726644 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= 0.504445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240642 6.548212 2 0.399779 10.878546 3 0.504431 13.726259 Converged root to diff. 0.000014 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.493409727655006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4805 % Double Excitation Contribution : 7.5195 % ||T1||/||T2|| : 3.5070 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 | | 0.946804 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071665 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.153334 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.057125 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.109556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192334 Printed all double excitations greater than 0.054843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.4863 % Double Excitation Contribution : 55.5137 % ||T1||/||T2|| : 0.8952 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 | | 0.649780 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.266690 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.549408 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.346005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.133396 Printed all double excitations greater than 0.149015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6353 % Double Excitation Contribution : 67.3647 % ||T1||/||T2|| : 0.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.475485 | | 1 3 | 3 1 | 20 | | -0.120202 | | 3 1 | 1 2 | 6 | | -0.282099 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.446076 | | 3 1 2 2 | 4 5 1 1 | 10 20 | 1518 | -0.186155 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.593375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.114255 Printed all double excitations greater than 0.164152 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= 0.399779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241297 6.566028 2 0.402441 10.950968 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= 0.402441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241281 6.565595 2 0.402376 10.949205 Converged root to diff. 0.000065 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.595464583128020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6628 % Double Excitation Contribution : 7.3372 % ||T1||/||T2|| : 3.5538 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 | | 0.947553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071378 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.150758 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.057017 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.107010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192523 Printed all double excitations greater than 0.054175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.4231 % Double Excitation Contribution : 54.5769 % ||T1||/||T2|| : 0.9123 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 | | 0.656077 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.260240 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.543958 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.345027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.134793 Printed all double excitations greater than 0.147752 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242218 6.591081 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242213 6.590949 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.755627551309416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8946 % Double Excitation Contribution : 7.1054 % ||T1||/||T2|| : 3.6158 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 | | 0.948482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.070958 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.147410 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | 0.056838 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.103757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.192764 Printed all double excitations greater than 0.053312 ******************************************************************************* -------------------------- 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= 0.468831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1745736417 4.7503904382 2 0.3545545809 9.6479209255 3 0.4113949670 11.1946265095 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.823266828504799 @@ 3 2 -112.643285889295527 @@ 3 3 -112.586445503227651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1889 % Double Excitation Contribution (+/-): 0.3131 % / 1.4981 % ||T1||/||T2|| : 7.3630 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 | | 0.969885 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.057028 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.032851 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046687 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.036655 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.032559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198181 Printed all double excitations greater than 0.026916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6847 % Double Excitation Contribution (+/-): 1.7648 % / 10.5505 % ||T1||/||T2|| : 2.6683 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 | | 0.899324 | | 3 1 | 1 3 | 11 | | -0.197941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.084763 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.189239 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.120044 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.204626 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.073067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.187280 Printed all double excitations greater than 0.070186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5252 % Double Excitation Contribution (+/-): 10.3563 % / 55.1185 % ||T1||/||T2|| : 0.7262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.168547 | | 3 1 | 1 2 | 6 | | 0.537849 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.462082 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.290208 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.507567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.117516 Printed all double excitations greater than 0.161833 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= 0.411395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175058 4.763572 2 0.355417 9.671388 3 0.413072 11.240262 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= 0.413072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175046 4.763250 2 0.355396 9.670815 3 0.413028 11.239059 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.584812636357242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2084 % Double Excitation Contribution (+/-): 0.3095 % / 1.4821 % ||T1||/||T2|| : 7.4038 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 | | 0.970117 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.056571 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.032514 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.046269 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.036240 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.032370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1072 % Double Excitation Contribution (+/-): 1.6652 % / 10.2277 % ||T1||/||T2|| : 2.7218 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 | | 0.902670 | | 3 1 | 1 3 | 11 | | -0.192689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.083037 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.185671 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.116315 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.201345 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.072636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.187731 Printed all double excitations greater than 0.068972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0360 % Double Excitation Contribution (+/-): 10.4970 % / 55.4670 % ||T1||/||T2|| : 0.7183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.173550 | | 3 1 | 1 2 | 6 | | 0.531377 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.461022 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.292269 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.510948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.116681 Printed all double excitations greater than 0.162436 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= 0.355396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175506 4.775751 2 0.356200 9.692703 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= 0.356200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175501 4.775629 2 0.356203 9.692773 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.641637619216667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2266 % Double Excitation Contribution (+/-): 0.3064 % / 1.4671 % ||T1||/||T2|| : 7.4423 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 | | 0.970333 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.056132 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.032214 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.045878 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.035854 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.032186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198219 Printed all double excitations greater than 0.026634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4911 % Double Excitation Contribution (+/-): 1.5780 % / 9.9309 % ||T1||/||T2|| : 2.7729 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 | | 0.905646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.081457 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.182416 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.112956 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.198222 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.072190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.188139 Printed all double excitations greater than 0.067850 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176792 4.810759 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176786 4.810605 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.821053984747635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2783 % Double Excitation Contribution (+/-): 0.2978 % / 1.4240 % ||T1||/||T2|| : 7.5552 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 | | 0.970917 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.054922 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.031301 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.044707 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.034812 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (-) 1378 | -0.031639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026243 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.581222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2317603840 6.3065208531 2 0.2347043695 6.3866307738 3 0.5012166930 13.6388000069 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.766080086264296 @@ 4 2 -112.763136100758814 @@ 4 3 -112.496623777197399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2449 % Double Excitation Contribution : 11.7551 % ||T1||/||T2|| : 2.7399 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 | | -0.658062 | | 3 2 | 1 1 | 7 | | 0.658062 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.147033 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.147033 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.147033 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.147033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.187877 Printed all double excitations greater than 0.068572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2024 % Double Excitation Contribution : 14.7976 % ||T1||/||T2|| : 2.3996 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 | | 0.646832 | | 3 2 | 1 1 | 7 | | 0.646832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.168601 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.155176 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.155176 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.168601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.184610 Printed all double excitations greater than 0.076935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7429 % Double Excitation Contribution : 99.2571 % ||T1||/||T2|| : 0.0865 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 | | 0.038385 | | 3 2 | 1 1 | 7 | | 0.038385 | | 4 1 | 1 2 | 3 | | 0.019775 | | 4 1 | 1 3 | 5 | | -0.063564 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.207358 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.945244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.017238 Printed all double excitations greater than 0.199256 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232016 6.313480 2 0.235121 6.397967 3 0.504354 13.724159 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231999 6.313009 2 0.235100 6.397385 3 0.504235 13.720940 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.504235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231999 6.313027 2 0.235100 6.397407 3 0.504240 13.721062 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.493600721906361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5884 % Double Excitation Contribution : 11.4116 % ||T1||/||T2|| : 2.7862 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 | | -0.659363 | | 3 2 | 1 1 | 7 | | 0.659363 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.144330 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.144330 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.144330 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.144330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.188243 Printed all double excitations greater than 0.067562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5481 % Double Excitation Contribution : 14.4519 % ||T1||/||T2|| : 2.4330 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 | | 0.648165 | | 3 2 | 1 1 | 7 | | 0.648165 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.166185 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.152848 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.152848 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.166185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.184984 Printed all double excitations greater than 0.076031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7396 % Double Excitation Contribution : 99.2604 % ||T1||/||T2|| : 0.0863 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 | | 0.037716 | | 3 2 | 1 1 | 7 | | 0.037716 | | 4 1 | 1 2 | 3 | | 0.019768 | | 4 1 | 1 3 | 5 | | -0.064107 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 146 | 0.209055 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.945388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.017201 Printed all double excitations greater than 0.199259 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= 0.235100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232808 6.335033 2 0.236307 6.430247 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= 0.236307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232803 6.334905 2 0.236301 6.430087 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.761539102470579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4657 % Double Excitation Contribution : 10.5343 % ||T1||/||T2|| : 2.9142 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 | | -0.662667 | | 3 2 | 1 1 | 7 | | 0.662667 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.137266 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.137266 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.137266 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.137266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.189173 Printed all double excitations greater than 0.064913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4487 % Double Excitation Contribution : 13.5513 % ||T1||/||T2|| : 2.5257 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 | | 0.651615 | | 3 2 | 1 1 | 7 | | 0.651615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.159785 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.146690 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.146690 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.159785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.185956 Printed all double excitations greater than 0.073624 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232817 6.335278 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.765023280629364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4657 % Double Excitation Contribution : 10.5343 % ||T1||/||T2|| : 2.9142 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 | | -0.662667 | | 3 2 | 1 1 | 7 | | 0.662667 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.137266 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.137266 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.137266 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.137266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.189173 Printed all double excitations greater than 0.064913 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.533783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2101073011 5.7173104951 2 0.2242641135 6.1025369559 3 0.4506678719 12.2632966139 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.787733169159822 @@ 4 2 -112.773576356782343 @@ 4 3 -112.547172598320486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4136 % Double Excitation Contribution (+/-): 0.1994 % / 2.3870 % ||T1||/||T2|| : 6.1371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 12 | | 0.690707 | | 3 2 | 1 1 | 7 | | 0.690707 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.069431 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.054532 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.054532 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.069431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197397 Printed all double excitations greater than 0.032164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4492 % Double Excitation Contribution (+/-): 0.2121 % / 3.3387 % ||T1||/||T2|| : 5.2118 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 | | 0.688087 | | 3 2 | 1 1 | 7 | | -0.688087 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.082414 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.060369 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.060369 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.082414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196417 Printed all double excitations greater than 0.037687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2662 % Double Excitation Contribution (+/-): 7.6873 % / 91.0464 % ||T1||/||T2|| : 0.1132 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 | | 0.078637 | | 3 2 | 1 1 | 7 | | -0.078637 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.218083 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.263775 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.897775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.022505 Printed all double excitations greater than 0.198730 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= 0.450668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210092 5.716882 2 0.224523 6.109573 3 0.454047 12.355251 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= 0.454047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210111 5.717402 2 0.224538 6.109986 3 0.453915 12.351649 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= 0.453915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210110 5.717382 2 0.224537 6.109970 3 0.453920 12.351790 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -112.543920522872000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5024 % Double Excitation Contribution (+/-): 0.1990 % / 2.2985 % ||T1||/||T2|| : 6.2481 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 | | 0.691038 | | 3 2 | 1 1 | 7 | | 0.691038 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.067772 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.052995 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.052995 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.067772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197487 Printed all double excitations greater than 0.031607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5539 % Double Excitation Contribution (+/-): 0.2110 % / 3.2352 % ||T1||/||T2|| : 5.2932 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 | | 0.688479 | | 3 2 | 1 1 | 7 | | -0.688479 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.080815 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.058903 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.058903 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.080815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2377 % Double Excitation Contribution (+/-): 7.6917 % / 91.0706 % ||T1||/||T2|| : 0.1119 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 | | 0.077745 | | 3 2 | 1 1 | 7 | | -0.077745 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | 0.219343 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.263812 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.898057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.022250 Printed all double excitations greater than 0.198758 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= 0.224537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210163 5.718826 2 0.225172 6.127241 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= 0.225172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210166 5.718895 2 0.225174 6.127298 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.772666404722344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6823 % Double Excitation Contribution (+/-): 0.1979 % / 2.1199 % ||T1||/||T2|| : 6.4920 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 | | 0.691705 | | 3 2 | 1 1 | 7 | | 0.691705 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.064303 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.049794 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.049794 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.064303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197669 Printed all double excitations greater than 0.030448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7701 % Double Excitation Contribution (+/-): 0.2086 % / 3.0213 % ||T1||/||T2|| : 5.4736 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 | | 0.689283 | | 3 2 | 1 1 | 7 | | -0.689283 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.077413 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.055817 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.055817 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.077413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035944 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210162 5.718805 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.787678241393209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6909 % Double Excitation Contribution (+/-): 0.1979 % / 2.1112 % ||T1||/||T2|| : 6.5044 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 | | 0.691736 | | 3 2 | 1 1 | 7 | | 0.691736 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.064135 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.049626 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.049626 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.064135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030391 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.6389429573 Total MP2 energy: -112.9756619304 Total CC2 energy: -113.0019048671 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2639865 | 7.18344 | 57938.340 | 95.03 | | ^1A1 | 2 | 0.3486326 | 9.48678 | 76516.020 | 91.10 | | ^1A1 | 3 | 0.5708247 | 15.53293 | 125281.544 | 94.04 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1946290 | 5.29612 | 42716.127 | 98.66 | | ^3A1 | 2 | 0.2254616 | 6.13512 | 49483.091 | 98.41 | | ^3A1 | 3 | 0.4704768 | 12.80233 | 103257.726 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2499268 | 6.80085 | 54852.589 | 94.75 | | ^1B1 | 2 | 0.4640047 | 12.62621 | 101837.251 | 89.50 | | ^1B1 | 3 | 0.5514954 | 15.00695 | 121039.238 | 94.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1882465 | 5.12245 | 41315.322 | 98.92 | | ^3B1 | 2 | 0.3764143 | 10.24275 | 82613.394 | 97.43 | | ^3B1 | 3 | 0.5095977 | 13.86686 | 111843.764 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2499268 | 6.80085 | 54852.589 | 94.75 | | ^1B2 | 2 | 0.4640047 | 12.62621 | 101837.251 | 89.50 | | ^1B2 | 3 | 0.5514954 | 15.00695 | 121039.238 | 94.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1882465 | 5.12245 | 41315.322 | 98.92 | | ^3B2 | 2 | 0.3764143 | 10.24275 | 82613.394 | 97.43 | | ^3B2 | 3 | 0.5095977 | 13.86686 | 111843.764 | 98.60 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2518608 | 6.85348 | 55277.063 | 93.96 | | ^1A2 | 2 | 0.2639877 | 7.18347 | 57938.613 | 92.75 | | ^1A2 | 3 | 0.8113836 | 22.07887 | 178078.126 | 88.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2254586 | 6.13504 | 49482.451 | 98.41 | | ^3A2 | 2 | 0.2484683 | 6.76117 | 54532.487 | 98.03 | | ^3A2 | 3 | 0.8120563 | 22.09718 | 178225.756 | 96.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7379183641 2 ^1A1 -112.6532722252 3 ^1A1 -112.4310801443 1 ^3A1 -112.8072758696 2 ^3A1 -112.7764433150 3 ^3A1 -112.5314280435 1 ^1B1 -112.7519780808 2 ^1B1 -112.5379002047 3 ^1B1 -112.4504095143 1 ^3B1 -112.8136584089 2 ^3B1 -112.6254905448 3 ^3B1 -112.4923071789 1 ^1B2 -112.7519780808 2 ^1B2 -112.5379002047 3 ^1B2 -112.4504095143 1 ^3B2 -112.8136584089 2 ^3B2 -112.6254905448 3 ^3B2 -112.4923071789 1 ^1A2 -112.7500440345 2 ^1A2 -112.7379171209 3 ^1A2 -112.1905212184 1 ^3A2 -112.7764462272 2 ^3A2 -112.7534365740 3 ^3A2 -112.1898485635 Total SCF energy: -112.6389429573 Total RSTAR energy: -113.0019048671 Total CCSD energy: -112.9706095890 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2279396 | 6.20255 | 50026.950 | 92.82 | | ^1A1 | 2 | 0.3720528 | 10.12407 | 81656.147 | 91.77 | | ^1A1 | 3 | 0.5802557 | 15.78956 | 127351.396 | 83.27 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1664403 | 4.52907 | 36529.428 | 98.74 | | ^3A1 | 2 | 0.1986146 | 5.40458 | 43590.865 | 98.31 | | ^3A1 | 3 | 0.4644694 | 12.63886 | 101939.250 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2421352 | 6.58883 | 53142.533 | 94.52 | | ^1B1 | 2 | 0.4347589 | 11.83039 | 95418.543 | 66.05 | | ^1B1 | 3 | 0.5235482 | 14.24647 | 114905.544 | 86.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1773086 | 4.82481 | 38914.736 | 98.75 | | ^3B1 | 2 | 0.3673564 | 9.99628 | 80625.416 | 95.95 | | ^3B1 | 3 | 0.4688314 | 12.75755 | 102896.590 | 69.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2421352 | 6.58883 | 53142.533 | 94.52 | | ^1B2 | 2 | 0.4347589 | 11.83039 | 95418.543 | 66.05 | | ^1B2 | 3 | 0.5235482 | 14.24647 | 114905.544 | 86.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1773086 | 4.82481 | 38914.736 | 98.75 | | ^3B2 | 2 | 0.3673564 | 9.99628 | 80625.416 | 95.95 | | ^3B2 | 3 | 0.4688314 | 12.75755 | 102896.590 | 69.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2242720 | 6.10275 | 49222.011 | 92.27 | | ^1A2 | 2 | 0.2279374 | 6.20249 | 50026.480 | 89.28 | | ^1A2 | 3 | 0.5812223 | 15.81586 | 127563.559 | 0.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1986175 | 5.40466 | 43591.496 | 98.31 | | ^3A2 | 2 | 0.2160298 | 5.87847 | 47413.051 | 97.54 | | ^3A2 | 3 | 0.5337835 | 14.52499 | 117151.929 | 0.76 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7426700290 2 ^1A1 -112.5985568051 3 ^1A1 -112.3903539264 1 ^3A1 -112.8041692690 2 ^3A1 -112.7719949902 3 ^3A1 -112.5061401874 1 ^1B1 -112.7284743922 2 ^1B1 -112.5358507158 3 ^1B1 -112.4470614053 1 ^3B1 -112.7933010039 2 ^3B1 -112.6032531606 3 ^3B1 -112.5017782238 1 ^1B2 -112.7284743922 2 ^1B2 -112.5358507158 3 ^1B2 -112.4470614053 1 ^3B2 -112.7933010039 2 ^3B2 -112.6032531606 3 ^3B2 -112.5017782238 1 ^1A2 -112.7463376052 2 ^1A2 -112.7426721717 3 ^1A2 -112.3893872450 1 ^3A2 -112.7719921177 2 ^3A2 -112.7545798306 3 ^3A2 -112.4368261220 Total SCF energy: -112.6389429573 Total RSTAR energy: -112.9706095890 Total CC3 energy: -112.9978404702 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2363096 | 6.43031 | 51863.972 | 90.99 | | ^1A1 | 2 | 0.3683729 | 10.02394 | 80848.496 | 85.68 | | ^1A1 | 3 | 0.5315493 | 14.46419 | 116661.579 | 19.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1800934 | 4.90059 | 39525.938 | 98.32 | | ^3A1 | 2 | 0.2101721 | 5.71907 | 46127.441 | 97.69 | | ^3A1 | 3 | 0.4548264 | 12.37646 | 99822.852 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2422129 | 6.59095 | 53159.591 | 92.89 | | ^1B1 | 2 | 0.4023759 | 10.94920 | 88311.299 | 45.42 | | ^1B1 | 3 | 0.5044307 | 13.72626 | 110709.750 | 32.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1767865 | 4.81060 | 38800.148 | 98.28 | | ^3B1 | 2 | 0.3562029 | 9.69277 | 78177.489 | 88.49 | | ^3B1 | 3 | 0.4130278 | 11.23906 | 90649.131 | 34.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2422129 | 6.59095 | 53159.591 | 92.89 | | ^1B2 | 2 | 0.4023759 | 10.94920 | 88311.299 | 45.42 | | ^1B2 | 3 | 0.5044307 | 13.72626 | 110709.750 | 32.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1767865 | 4.81060 | 38800.148 | 98.28 | | ^3B2 | 2 | 0.3562029 | 9.69277 | 78177.489 | 88.49 | | ^3B2 | 3 | 0.4130278 | 11.23906 | 90649.131 | 34.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2328172 | 6.33528 | 51097.466 | 89.47 | | ^1A2 | 2 | 0.2363014 | 6.43009 | 51862.155 | 86.45 | | ^1A2 | 3 | 0.5042397 | 13.72106 | 110667.832 | 0.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2101622 | 5.71881 | 46125.277 | 97.69 | | ^3A2 | 2 | 0.2251741 | 6.12730 | 49419.995 | 96.77 | | ^3A2 | 3 | 0.4539199 | 12.35179 | 99623.912 | 1.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7615308257 2 ^1A1 -112.6294676126 3 ^1A1 -112.4662911995 1 ^3A1 -112.8177470441 2 ^3A1 -112.7876683819 3 ^3A1 -112.5430140850 1 ^1B1 -112.7556275513 2 ^1B1 -112.5954645831 3 ^1B1 -112.4934097277 1 ^3B1 -112.8210539847 2 ^3B1 -112.6416376192 3 ^3B1 -112.5848126364 1 ^1B2 -112.7556275513 2 ^1B2 -112.5954645831 3 ^1B2 -112.4934097277 1 ^3B2 -112.8210539847 2 ^3B2 -112.6416376192 3 ^3B2 -112.5848126364 1 ^1A2 -112.7650232806 2 ^1A2 -112.7615391025 3 ^1A2 -112.4936007219 1 ^3A2 -112.7876782414 2 ^3A2 -112.7726664047 3 ^3A2 -112.5439205229 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1100.442 164.216 Date and time (Linux) : Wed Oct 9 14:43:22 2019 Host name : nazare062.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 21 seconds Total wall time used in DALTON: 2 minutes 44 seconds Date and time (Linux) : Wed Oct 9 14:43:22 2019 Host name : nazare062.cluster