************************************************************************ *************** 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) : Thu Jan 16 08:56:40 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 17 : 0.00000000 0.00000000 0.03921860 Isotope 1 1 : 0.00000000 0.00000000 -1.36078140 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3607813984 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0392186016 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.537655 0.000000 1.000000 0.000000 IC 0.537655 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 939968.73 MHz ( 31.353982 cm-1) @ Nuclear repulsion energy : 12.142857142857 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 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 -0.69406517 -1.76413759 -5.88452958 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.11 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: 9 3 3 1 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 -104.885108 -10.716483 -8.076622 -2.637295 -0.647419 -0.246759 -0.222224 -0.033630 -0.010608 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:56:41 2020 Host name : nazare094.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 18 @ 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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 -459.222036720 2.46D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.999495 @ MULPOP H 0.39; Cl -0.39; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.525767462 5.33D-01 -3.04D-01 5 2 2 0 Virial theorem: -V/T = 1.992597 @ MULPOP H 0.13; Cl -0.13; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.542108110 1.28D-01 -1.63D-02 5 2 2 0 Virial theorem: -V/T = 1.994384 @ MULPOP H 0.11; Cl -0.11; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -459.543699440 2.54D-02 -1.59D-03 5 2 2 0 Virial theorem: -V/T = 1.994112 @ MULPOP H 0.12; Cl -0.12; ----------------------------------------------------------------------------- @ 5 -459.543784806 3.54D-03 -8.54D-05 5 2 2 0 Virial theorem: -V/T = 1.994112 @ MULPOP H 0.13; Cl -0.13; ----------------------------------------------------------------------------- @ 6 -459.543786777 7.19D-04 -1.97D-06 5 2 2 0 Virial theorem: -V/T = 1.994113 @ MULPOP H 0.13; Cl -0.13; ----------------------------------------------------------------------------- @ 7 -459.543786860 1.43D-04 -8.25D-08 5 2 2 0 Virial theorem: -V/T = 1.994114 @ MULPOP H 0.13; Cl -0.13; ----------------------------------------------------------------------------- @ 8 -459.543786863 2.51D-05 -3.07D-09 5 2 2 0 Virial theorem: -V/T = 1.994113 @ MULPOP H 0.13; Cl -0.13; ----------------------------------------------------------------------------- @ 9 -459.543786863 2.73D-06 -5.26D-11 5 2 2 0 Virial theorem: -V/T = 1.994114 @ MULPOP H 0.13; Cl -0.13; ----------------------------------------------------------------------------- @ 10 -459.543786863 3.40D-07 -6.25D-13 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.543786862818 3.40D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.80132039 -10.57189087 -8.05048376 -1.28794550 -0.71066337 0.15337041 0.32219588 0.42819390 0.64737171 0.68265514 1.05318590 1.49497544 1.53224764 1.97545253 2.21391296 2.36304615 2.64008142 3.34084657 3.85430088 4.09437611 4.32176399 4.75271948 5.36228596 8.77685100 9.49409204 2 B1 -8.02663223 -0.49231773 0.42288881 0.59586149 1.23232967 1.72086309 2.13302059 2.39558184 2.80836356 4.07615597 4.38259534 5.70823160 3 B2 -8.02663223 -0.49231773 0.42288881 0.59586149 1.23232967 1.72086309 2.13302059 2.39558184 2.80836356 4.07615597 4.38259534 5.70823160 4 A2 0.64737171 2.21391296 2.36304615 4.09437611 E(LUMO) : 0.15337041 au (symmetry 1) - E(HOMO) : -0.49231773 au (symmetry 3) ------------------------------------------ gap : 0.64568814 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.112 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.543786862818 @ Nuclear repulsion: 12.142857142857 @ Electronic energy: -471.686644005675 @ Final gradient norm: 0.000000339648 Date and time (Linux) : Thu Jan 16 08:56:41 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s -0.0001 0.0188 0.0495 -1.0141 -0.7684 0.0713 -0.2175 2 H :s -0.0002 -0.0062 -0.0162 0.4441 0.1967 0.5611 -2.3223 3 H :s 0.0000 -0.0057 -0.0182 0.3833 0.2988 3.6423 -1.2519 4 H :pz -0.0000 0.0036 0.0086 -0.0484 -0.0304 -0.0261 -0.0304 5 H :pz -0.0001 0.0024 0.0055 0.0005 0.0013 0.3395 -0.2076 6 H :dxx -0.0000 -0.0005 -0.0009 0.0054 0.0081 0.0233 0.0506 7 H :dyy -0.0000 -0.0005 -0.0009 0.0054 0.0081 0.0233 0.0506 8 H :dzz -0.0000 0.0013 0.0029 -0.0113 -0.0057 0.0238 0.0464 9 Cl :s -1.0000 -0.0010 -0.0004 0.0011 0.0001 0.0025 0.0209 10 Cl :s 0.0003 0.9944 -0.0133 0.0200 0.0042 -0.0180 0.1435 11 Cl :s 0.0011 -0.0056 0.0044 -0.8593 0.4127 -0.3329 0.4038 12 Cl :s 0.0001 0.0029 -0.0087 0.0286 0.0278 0.3882 0.0560 13 Cl :s -0.0003 -0.0060 -0.0011 0.1196 0.1839 -4.8460 2.3693 14 Cl :pz -0.0001 -0.0116 -1.0036 -0.0517 -0.0762 -0.0246 0.0919 15 Cl :pz -0.0004 -0.0028 -0.0208 0.2619 0.6658 0.0172 0.4987 16 Cl :pz 0.0001 0.0030 0.0142 -0.0060 0.0511 0.1143 -0.2364 17 Cl :pz 0.0001 0.0019 0.0106 -0.0754 -0.0717 1.2297 -2.3278 18 Cl :dxx -0.0001 -0.0001 -0.0016 0.0134 0.0221 0.0598 0.0515 19 Cl :dyy -0.0001 -0.0001 -0.0016 0.0134 0.0221 0.0598 0.0515 20 Cl :dzz -0.0001 -0.0001 -0.0027 -0.0176 -0.0260 0.0542 -0.0652 21 Cl :dxx -0.0000 0.0016 -0.0013 0.0038 0.0169 0.3837 0.0111 22 Cl :dyy -0.0000 0.0016 -0.0013 0.0038 0.0169 0.3837 0.0111 23 Cl :dzz -0.0000 0.0016 -0.0012 -0.0243 -0.0254 0.2378 0.0730 24 Cl :fxxz 0.0000 0.0004 0.0022 -0.0029 0.0003 0.0332 -0.0578 25 Cl :fyyz 0.0000 0.0004 0.0022 -0.0029 0.0003 0.0332 -0.0578 26 Cl :fzzz 0.0000 0.0002 0.0019 0.0033 0.0093 0.0383 -0.0647 Orbital 8 9 10 11 12 13 14 1 H :s 0.0048 0.0000 0.4648 -1.2300 1.6556 -2.6323 2.1386 2 H :s -2.0284 -0.0000 2.0809 5.3480 0.5123 4.8085 -1.2559 3 H :s -2.3055 -0.0000 4.1559 0.5787 -2.7265 0.5471 1.8077 4 H :pz 0.0118 0.0000 -0.0331 -0.0986 -0.0393 0.2155 -0.2155 5 H :pz -0.3897 -0.0000 1.0705 -1.1101 -0.1540 1.8301 0.6811 6 H :dxx 0.0220 0.0070 0.0508 -0.0504 0.1210 -0.2392 0.1729 7 H :dyy 0.0220 -0.0070 0.0508 -0.0504 0.1210 -0.2392 0.1729 8 H :dzz 0.0149 -0.0000 0.0221 -0.2608 0.0973 -0.0887 0.0910 9 Cl :s 0.0045 0.0000 -0.0164 -0.0361 0.0839 -0.0539 -0.0787 10 Cl :s 0.1281 0.0000 -0.1772 -0.2653 0.9060 -0.2458 -0.6905 11 Cl :s 0.1074 0.0000 -0.0669 -0.6570 2.9189 -0.1039 -1.9950 12 Cl :s -1.3488 -0.0000 1.3528 0.6263 -3.1014 -1.7995 1.7175 13 Cl :s 8.8154 -0.0000 -11.1843 -2.7018 9.7268 3.0576 -7.4697 14 Cl :pz -1.0688 -0.0000 -0.2383 0.9662 0.6266 -1.8549 -2.9844 15 Cl :pz -4.0624 -0.0000 -1.2533 3.5785 2.4257 -5.8300 -9.4769 16 Cl :pz 1.3950 0.0000 0.5364 -1.4806 -0.6977 3.3070 4.6574 17 Cl :pz 0.8783 0.0000 3.0992 0.1531 -1.6114 2.5883 5.1639 18 Cl :dxx -0.1903 -0.0839 0.2323 0.0983 -0.5774 -0.1560 0.0702 19 Cl :dyy -0.1903 0.0839 0.2323 0.0983 -0.5774 -0.1560 0.0702 20 Cl :dzz -0.2793 -0.0000 0.1335 -0.0088 -0.3652 -0.4974 0.6065 21 Cl :dxx -1.0240 -0.4479 1.3107 0.4768 -2.2047 -1.1447 1.5421 22 Cl :dyy -1.0240 0.4479 1.3107 0.4768 -2.2047 -1.1447 1.5421 23 Cl :dzz -1.0158 -0.0000 0.5387 -0.8798 -2.9351 -0.3725 0.9194 24 Cl :fxxz 0.1177 0.0105 0.1253 -0.1092 0.0291 0.3328 0.6575 25 Cl :fyyz 0.1177 -0.0105 0.1253 -0.1092 0.0291 0.3328 0.6575 26 Cl :fzzz 0.1173 0.0000 0.1524 -0.0072 -0.0041 0.4222 0.5849 Orbital 15 6 H :dxx -0.0508 7 H :dyy 0.0508 18 Cl :dxx -0.6013 19 Cl :dyy 0.6013 21 Cl :dxx 0.4430 22 Cl :dyy -0.4430 24 Cl :fxxz 0.0250 25 Cl :fyyz -0.0250 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px -0.0007 -0.0191 0.0297 0.0015 -0.0656 0.0277 0.1231 2 H :px -0.0004 -0.0337 0.1968 -0.4372 -3.2590 -0.2997 -0.2126 3 H :dxz -0.0006 -0.0065 0.0446 -0.0325 -0.2851 0.0660 -0.1235 4 Cl :px -1.0062 0.0165 1.1970 0.3481 1.1148 4.0108 0.4049 5 Cl :px -0.0226 -0.9304 4.7253 1.3076 4.0138 12.7246 1.2788 6 Cl :px 0.0087 -0.0156 -1.7152 -0.4449 -1.1522 -6.1816 -0.5606 7 Cl :px 0.0105 -0.0270 -3.2960 -0.5566 -0.9740 -5.5458 -0.5096 8 Cl :dxz 0.0008 0.0121 0.0016 0.1664 -0.2305 0.1171 -1.1986 9 Cl :dxz -0.0007 0.0069 0.0421 0.6114 -1.9893 -0.2665 0.7892 10 Cl :fxxx 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004 11 Cl :fxyy 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004 12 Cl :fxzz 0.0018 -0.0032 -0.2159 -0.0305 0.1319 -0.7871 0.0630 Orbital 8 9 10 11 12 1 H :px -0.0000 -0.2230 -0.5744 -0.6690 2.1008 2 H :px -0.0000 -2.5826 1.2894 0.6557 2.0123 3 H :dxz -0.0000 -0.4392 1.1478 0.2884 1.9483 4 Cl :px 0.0000 1.3623 0.9453 -2.9922 -0.5544 5 Cl :px 0.0000 4.5023 4.1039 -12.1236 -2.5348 6 Cl :px -0.0000 -1.5843 -1.7149 3.7364 -0.6729 7 Cl :px -0.0000 -1.3853 -1.8650 4.7814 0.7319 8 Cl :dxz -0.0000 0.0480 0.2829 -0.1841 1.8412 9 Cl :dxz -0.0000 -1.7142 0.3876 0.2328 1.0347 10 Cl :fxxx -0.2041 -0.3062 -0.4874 0.9674 0.1711 11 Cl :fxyy 0.6124 -0.3062 -0.4874 0.9674 0.1711 12 Cl :fxzz 0.0000 0.8558 -0.3133 1.1374 -0.8535 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py -0.0007 -0.0191 0.0297 0.0015 -0.0656 0.0277 0.1231 2 H :py -0.0004 -0.0337 0.1968 -0.4372 -3.2590 -0.2997 -0.2126 3 H :dyz -0.0006 -0.0065 0.0446 -0.0325 -0.2851 0.0660 -0.1235 4 Cl :py -1.0062 0.0165 1.1970 0.3481 1.1148 4.0108 0.4049 5 Cl :py -0.0226 -0.9304 4.7253 1.3076 4.0138 12.7246 1.2788 6 Cl :py 0.0087 -0.0156 -1.7152 -0.4449 -1.1522 -6.1816 -0.5606 7 Cl :py 0.0105 -0.0270 -3.2960 -0.5566 -0.9740 -5.5458 -0.5096 8 Cl :dyz 0.0008 0.0121 0.0016 0.1664 -0.2305 0.1171 -1.1986 9 Cl :dyz -0.0007 0.0069 0.0421 0.6114 -1.9893 -0.2665 0.7892 10 Cl :fxxy 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004 11 Cl :fyyy 0.0019 -0.0005 -0.1918 -0.0407 -0.0682 -0.7077 -0.1004 12 Cl :fyzz 0.0018 -0.0032 -0.2159 -0.0305 0.1319 -0.7871 0.0630 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.2230 -0.5744 -0.6690 2.1008 2 H :py 0.0000 -2.5826 1.2894 0.6557 2.0123 3 H :dyz 0.0000 -0.4392 1.1478 0.2884 1.9483 4 Cl :py -0.0000 1.3623 0.9453 -2.9922 -0.5544 5 Cl :py -0.0000 4.5023 4.1039 -12.1236 -2.5348 6 Cl :py 0.0000 -1.5843 -1.7149 3.7364 -0.6729 7 Cl :py 0.0000 -1.3853 -1.8650 4.7814 0.7319 8 Cl :dyz 0.0000 0.0480 0.2829 -0.1841 1.8412 9 Cl :dyz 0.0000 -1.7142 0.3876 0.2328 1.0347 10 Cl :fxxy 0.6124 -0.3062 -0.4874 0.9674 0.1711 11 Cl :fyyy -0.2041 -0.3062 -0.4874 0.9674 0.1711 12 Cl :fyzz -0.0000 0.8558 -0.3133 1.1374 -0.8535 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0140 -0.1016 -0.0546 1.3922 2 Cl :dxy 0.1678 -1.2025 0.1519 -0.3945 3 Cl :dxy 0.8958 0.8861 -0.0736 -0.2402 4 Cl :fxyz -0.0210 0.0501 0.9616 0.8448 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 08:56:41 2020 Host name : nazare094.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -459.7915476414430032 Iter. 1: Coupled cluster CC2 energy : -459.7915358997457815 Iter. 2: Coupled cluster CC2 energy : -459.7923030644455480 Iter. 3: Coupled cluster CC2 energy : -459.7923251780744067 Iter. 4: Coupled cluster CC2 energy : -459.7923023038605379 Iter. 5: Coupled cluster CC2 energy : -459.7923042457861698 Iter. 6: Coupled cluster CC2 energy : -459.7923044705239022 Iter. 7: Coupled cluster CC2 energy : -459.7923044310028331 Iter. 8: Coupled cluster CC2 energy : -459.7923044253319631 CC2 energy converged to within 0.10D-07 is -459.792304425332 Final 2-norm of the CC vector function: 3.55637123D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.5437868628 Total MP2 energy: -459.7915476414 Total CC2 energy: -459.7923044253 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5858321269 15.9413030882 2 0.6178444479 16.8124026538 3 0.6634531583 18.0534787969 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.206472298410404 @@ 1 2 -459.174459977431184 @@ 1 3 -459.128851266991489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0623 % Double Excitation Contribution : 3.9377 % ||T1||/||T2|| : 4.9392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.969412 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.066298 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.061082 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.048949 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.061082 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.048949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.196023 Printed all double excitations greater than 0.039687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0063 % Double Excitation Contribution : 1.9937 % ||T1||/||T2|| : 7.0112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.695375 | | 3 3 | 1 2 | 136 | | 0.695375 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.042081 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.042081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197996 Printed all double excitations greater than 0.028240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2495 % Double Excitation Contribution : 2.7505 % ||T1||/||T2|| : 5.9462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.672395 | | 2 2 | 1 2 | 116 | | 0.459089 | | 2 2 | 2 2 | 117 | | -0.200157 | | 3 3 | 1 2 | 136 | | 0.459089 | | 3 3 | 2 2 | 137 | | -0.200157 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.033595 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.043609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197230 Printed all double excitations greater than 0.033169 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.136 Start vector guessed from diagonal ... selected element no.116 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5602237997 15.2444650566 2 0.5825862895 15.8529793604 3 0.5982849030 16.2801603632 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.232080625653737 @@ 1 2 -459.209718135783419 @@ 1 3 -459.194019522307485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4093 % Double Excitation Contribution (+/-): 0.1929 % / 0.3978 % ||T1||/||T2|| : 12.9732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.568660 | | 2 2 | 1 2 | 116 | | 0.540849 | | 3 3 | 1 2 | 136 | | 0.540849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.016376 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.016516 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.016516 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.019245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.015371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0286 % Double Excitation Contribution (+/-): 0.2476 % / 0.7239 % ||T1||/||T2|| : 10.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.744134 | | 2 2 | 1 2 | 116 | | -0.319479 | | 2 2 | 2 2 | 117 | | 0.278516 | | 3 3 | 1 2 | 136 | | -0.319479 | | 3 3 | 2 2 | 137 | | 0.278516 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.021914 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024191 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3818 % Double Excitation Contribution (+/-): 0.1524 % / 0.4658 % ||T1||/||T2|| : 12.6792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.690355 | | 3 3 | 1 2 | 136 | | 0.690355 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.030621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015725 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3946416409 10.7387453168 2 0.4997152997 13.5979450155 3 0.6048604861 16.4590910799 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.397662784392651 @@ 2 2 -459.292589125639097 @@ 2 3 -459.187443939262835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2661 % Double Excitation Contribution : 2.7339 % ||T1||/||T2|| : 5.9647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.977309 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.075377 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.057639 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | -0.035119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.033069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7783 % Double Excitation Contribution : 2.2217 % ||T1||/||T2|| : 6.6341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.931378 | | 1 2 | 3 2 | 74 | | 0.245421 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.041852 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.045280 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.034596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3372 % Double Excitation Contribution : 2.6628 % ||T1||/||T2|| : 6.0460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.275301 | | 1 2 | 3 2 | 74 | | 0.930375 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.060455 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.040192 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.032897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032636 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3840586325 10.4507670073 2 0.4562625247 12.4155348606 3 0.5868979665 15.9703060572 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.408245792861692 @@ 2 2 -459.336041900617317 @@ 2 3 -459.205406458877917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1733 % Double Excitation Contribution (+/-): 0.2279 % / 0.5988 % ||T1||/||T2|| : 10.9527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.978980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030836 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.022355 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.028418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.018185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4743 % Double Excitation Contribution (+/-): 0.1228 % / 0.4028 % ||T1||/||T2|| : 13.7564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.891272 | | 1 2 | 3 2 | 74 | | 0.356020 | | 1 2 | 5 2 | 76 | | 0.206753 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.019414 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.014874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2500 % Double Excitation Contribution (+/-): 0.1914 % / 0.5586 % ||T1||/||T2|| : 11.5038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.391972 | | 1 2 | 3 2 | 74 | | 0.895055 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.020009 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.019635 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.017609 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.017875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017320 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3946416409 10.7387453169 2 0.4997152997 13.5979450155 3 0.6048604861 16.4590910799 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.397662784392651 @@ 3 2 -459.292589125639097 @@ 3 3 -459.187443939262778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2661 % Double Excitation Contribution : 2.7339 % ||T1||/||T2|| : 5.9647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.977309 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | -0.035119 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.057639 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.075377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197247 Printed all double excitations greater than 0.033069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7783 % Double Excitation Contribution : 2.2217 % ||T1||/||T2|| : 6.6341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.931378 | | 1 3 | 3 2 | 82 | | 0.245421 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.034596 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.045280 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.041852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3372 % Double Excitation Contribution : 2.6628 % ||T1||/||T2|| : 6.0460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.275301 | | 1 3 | 3 2 | 82 | | 0.930375 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.032897 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.040192 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.060455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032636 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3840586325 10.4507670073 2 0.4562625247 12.4155348606 3 0.5868979665 15.9703060572 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.408245792861692 @@ 3 2 -459.336041900617317 @@ 3 3 -459.205406458877860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1733 % Double Excitation Contribution (+/-): 0.2279 % / 0.5988 % ||T1||/||T2|| : 10.9527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.978980 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.028418 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030836 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.022355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.018185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4743 % Double Excitation Contribution (+/-): 0.1228 % / 0.4028 % ||T1||/||T2|| : 13.7564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.891272 | | 1 3 | 3 2 | 82 | | 0.356020 | | 1 3 | 5 2 | 84 | | 0.206753 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.014874 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.019414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2500 % Double Excitation Contribution (+/-): 0.1914 % / 0.5586 % ||T1||/||T2|| : 11.5038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.391972 | | 1 3 | 3 2 | 82 | | 0.895055 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.017609 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.017875 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.019635 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.020009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017320 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6178445177 16.8124045529 2 0.6204987565 16.8846300654 3 0.6776613721 18.4401039612 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.174459907640710 @@ 4 2 -459.171805668815409 @@ 4 3 -459.114643053203395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5854 % Double Excitation Contribution : 2.4146 % ||T1||/||T2|| : 6.3573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.693877 | | 3 2 | 1 2 | 31 | | 0.693885 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044681 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.039299 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044680 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.039298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197571 Printed all double excitations greater than 0.031078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7141 % Double Excitation Contribution : 2.2859 % ||T1||/||T2|| : 6.5380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.690577 | | 3 2 | 1 2 | 31 | | 0.690578 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.036508 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.036508 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.036508 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.036508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197701 Printed all double excitations greater than 0.030239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9509 % Double Excitation Contribution : 2.0491 % ||T1||/||T2|| : 6.9139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.692052 | | 3 2 | 2 2 | 32 | | -0.692048 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.008865 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.008865 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.010220 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.010219 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.010177 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.007205 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.025967 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.010658 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.006943 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.025967 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.006943 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.010801 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.011710 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.020581 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.005784 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.015368 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.020581 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.015368 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.025966 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.020582 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.006943 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.015368 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.010177 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.010800 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.007205 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.011711 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.025967 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.020582 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.010658 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.005784 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.006943 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.015368 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.009747 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.006058 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.011875 | | 1 1 3 2 | 4 5 2 1 | 83 55 | 5483 | -0.005856 | | 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.007362 | | 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.007362 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.009748 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.009748 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.009747 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.006058 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.011875 | | 1 1 3 2 | 3 12 2 2 | 82 83 | 8282 | -0.007362 | | 1 1 3 2 | 4 12 2 2 | 83 83 | 8283 | -0.005856 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.006058 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.006058 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.011875 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.011875 | | 1 1 3 2 | 17 19 1 2 | 75 90 | 8975 | 0.007362 | | 1 1 3 2 | 17 20 1 2 | 75 91 | 9075 | -0.005856 | | 1 1 3 2 | 18 20 2 2 | 97 91 | 9097 | 0.005856 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.014307 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.014307 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.009518 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.012493 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012689 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008861 | | 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | -0.006595 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.010476 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.012565 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.008846 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.007858 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.010893 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.006309 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.012564 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.007188 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.008847 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.018896 | | 3 1 2 1 | 6 21 2 4 | 36 84 | 15016 | -0.006371 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.009686 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007187 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.012493 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.007545 | | 3 1 2 1 | 9 5 1 5 | 29 89 | 15309 | -0.005915 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.014306 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.012563 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.008847 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.007858 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.006153 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.014081 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.011545 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.012493 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.006884 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.008246 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009299 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.010175 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.012493 | | 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | -0.006815 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.007860 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.010894 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.006154 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.014307 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.009518 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.007859 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.006309 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.012564 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.007188 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.008847 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.012493 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.008245 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009299 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.010175 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.012493 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.010476 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.014081 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.011545 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.012493 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.006884 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.018896 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.009686 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007187 | | 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | 0.006815 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012689 | | 2 3 3 3 | 6 7 2 1 | 56 132 | 17916 | 0.006370 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008861 | | 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | 0.006595 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.012493 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.007545 | | 2 3 3 3 | 9 2 1 2 | 49 137 | 18209 | 0.005915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197940 Printed all double excitations greater than 0.005726 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5982856459 16.2801805790 2 0.6223165329 16.9340942782 3 0.6443379098 17.5333264253 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.194018779392593 @@ 4 2 -459.169987892386928 @@ 4 3 -459.147966515506255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3818 % Double Excitation Contribution (+/-): 0.1524 % / 0.4658 % ||T1||/||T2|| : 12.6795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.690352 | | 3 2 | 1 2 | 31 | | 0.690355 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016635 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2801 % Double Excitation Contribution (+/-): 0.1565 % / 0.5634 % ||T1||/||T2|| : 11.7433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.697515 | | 3 2 | 1 2 | 31 | | 0.697518 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.021219 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.021220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5404 % Double Excitation Contribution (+/-): 0.1033 % / 0.3563 % ||T1||/||T2|| : 14.7162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.688257 | | 3 2 | 2 2 | 32 | | 0.688233 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004475 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004475 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005087 | | 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.002755 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005087 | | 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.002755 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.005069 | | 1 2 3 1 | 16 2 1 4 | 74 32 | (-) 3174 | 0.002813 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.006303 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004310 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.011899 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.003286 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.003126 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.004607 | | 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.003866 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | -0.003500 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.003837 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.008511 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.006826 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004310 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.011899 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.003837 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.008511 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.003286 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.006826 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.005069 | | 3 1 1 2 | 2 11 4 2 | 32 82 | (-) 8132 | -0.002813 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.003126 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.006303 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.004607 | | 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.003867 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | -0.003500 | | 1 1 3 2 | 16 5 1 1 | 74 55 | (-) 5474 | -0.002975 | | 1 1 3 2 | 21 5 1 1 | 79 55 | (-) 5479 | -0.002934 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.004767 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003516 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004645 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003515 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.003037 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.005162 | | 1 1 3 2 | 18 11 2 2 | 97 82 | (-) 8197 | 0.002974 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004143 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.003036 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.003029 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006265 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.005163 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.003010 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.005711 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003637 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.002955 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004646 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.003011 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005607 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.005711 | | 1 1 3 2 | 18 16 2 2 | 97 87 | (-) 8697 | 0.002934 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | -0.003922 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003436 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003637 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003503 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.004767 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.002955 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.005479 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.007016 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.004653 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005220 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006156 | | 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | -0.002837 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.005776 | | 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | 0.003624 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004101 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004154 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.003399 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.003065 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005293 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.003569 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.006137 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.003602 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | 0.003055 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.004359 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.007531 | | 3 1 2 1 | 6 21 2 4 | 36 84 | (-) 15016 | -0.002994 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.002772 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.004814 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003556 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.003688 | | 3 1 2 1 | 9 5 1 5 | 29 89 | (-) 15309 | -0.002852 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003083 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.003976 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004650 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004700 | | 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | 0.003005 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.002961 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.008027 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.003886 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004158 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.003439 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.003920 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003445 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.004391 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (+) 14729 | -0.003108 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.004869 | | 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | -0.003076 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003081 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004154 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.003399 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.002961 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.005479 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.007016 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.004653 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.003976 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004700 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.003065 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005292 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.003570 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.006137 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.003602 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | -0.003055 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.004359 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004650 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006156 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.003439 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.003920 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003445 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.004391 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (+) 17629 | -0.003108 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.004869 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | 0.002837 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004101 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.008027 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.003886 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004159 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005221 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.007531 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | -0.003005 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.004814 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003556 | | 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | -0.003076 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.005776 | | 2 3 3 3 | 6 7 2 1 | 56 132 | (-) 17916 | -0.002994 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.002772 | | 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | 0.003624 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.003688 | | 2 3 3 3 | 9 2 1 2 | 49 137 | (-) 18209 | -0.002852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199540 Printed all double excitations greater than 0.002712 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -459.7923044253319631 Iter. 1: Coupled cluster CCSD energy : -459.8058206782471302 Iter. 2: Coupled cluster CCSD energy : -459.8097233939776629 Iter. 3: Coupled cluster CCSD energy : -459.8096312192633377 Iter. 4: Coupled cluster CCSD energy : -459.8096253680744780 Iter. 5: Coupled cluster CCSD energy : -459.8096268199940937 Iter. 6: Coupled cluster CCSD energy : -459.8096267754699511 Iter. 7: Coupled cluster CCSD energy : -459.8096270129953496 Iter. 8: Coupled cluster CCSD energy : -459.8096269946424286 Iter. 9: Coupled cluster CCSD energy : -459.8096269934301290 CCSD energy converged to within 0.10D-07 is -459.809626993430 Final 2-norm of the CC vector function: 2.42220052D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.5437868628 Total RSTAR energy: -459.7923044253 Total CCSD energy: -459.8096269934 +--------------------------------------------+ ! 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: 22660 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 0.5787226460 15.7478442717 2 0.6129822868 16.6800965203 3 0.6558228128 17.8458465330 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.230904347416413 @@ 1 2 -459.196644706620361 @@ 1 3 -459.153804180620682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2361 % Double Excitation Contribution : 5.7639 % ||T1||/||T2|| : 4.0434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.959686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.075739 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.061819 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.061673 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.061819 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.061673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.194151 Printed all double excitations greater than 0.048016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9458 % Double Excitation Contribution : 3.0542 % ||T1||/||T2|| : 5.6340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.691721 | | 3 3 | 1 2 | 136 | | 0.691721 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.052442 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.052442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4018 % Double Excitation Contribution : 4.5982 % ||T1||/||T2|| : 4.5550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.689627 | | 2 2 | 1 2 | 116 | | 0.430987 | | 2 2 | 2 2 | 117 | | -0.206260 | | 3 3 | 1 2 | 136 | | 0.430987 | | 3 3 | 2 2 | 137 | | -0.206260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.046348 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.044970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.195348 Printed all double excitations greater than 0.042887 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.5574253892 15.1683164346 2 0.5770723025 15.7029361395 3 0.5952130423 16.1965707814 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.252201604205254 @@ 1 2 -459.232554690956192 @@ 1 3 -459.214413951107701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1083 % Double Excitation Contribution (+/-): 0.2288 % / 0.6629 % ||T1||/||T2|| : 10.5424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.642582 | | 2 2 | 1 2 | 116 | | 0.499611 | | 3 3 | 1 2 | 136 | | 0.499611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.021481 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.019621 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.021089 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.019621 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.021089 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.021624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7308 % Double Excitation Contribution (+/-): 0.2415 % / 1.0276 % ||T1||/||T2|| : 8.8200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.683089 | | 1 1 | 2 5 | 86 | | 0.218565 | | 2 2 | 1 2 | 116 | | -0.379079 | | 2 2 | 2 2 | 117 | | 0.273165 | | 3 3 | 1 2 | 136 | | -0.379079 | | 3 3 | 2 2 | 137 | | 0.273165 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.023545 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024344 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1507 % Double Excitation Contribution (+/-): 0.1457 % / 0.7036 % ||T1||/||T2|| : 10.8047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.688892 | | 3 3 | 1 2 | 136 | | 0.688892 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.037151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018432 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3929192955 10.6918779140 2 0.4954182306 13.4810158165 3 0.5995608692 16.3148811701 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.416707697905565 @@ 2 2 -459.314208762867622 @@ 2 3 -459.210066124191087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4744 % Double Excitation Contribution : 3.5256 % ||T1||/||T2|| : 5.2311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.972608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.084523 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.059867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6610 % Double Excitation Contribution : 3.3390 % ||T1||/||T2|| : 5.3804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.924212 | | 1 2 | 3 2 | 74 | | 0.246096 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.051324 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.056056 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.037252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196633 Printed all double excitations greater than 0.036546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0179 % Double Excitation Contribution : 3.9821 % ||T1||/||T2|| : 4.9105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.275835 | | 1 2 | 3 2 | 74 | | 0.922094 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.074825 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.044792 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.040126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195977 Printed all double excitations greater than 0.039910 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3824705704 10.4075536410 2 0.4533276456 12.3356727370 3 0.5828227235 15.8594130555 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.427156422998564 @@ 2 2 -459.356299347845550 @@ 2 3 -459.226804269928721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9991 % Double Excitation Contribution (+/-): 0.2161 % / 0.7848 % ||T1||/||T2|| : 9.9454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.977328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.034706 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.021919 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.030559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2654 % Double Excitation Contribution (+/-): 0.1238 % / 0.6108 % ||T1||/||T2|| : 11.6243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.889537 | | 1 2 | 3 2 | 74 | | 0.356469 | | 1 2 | 5 2 | 76 | | 0.208946 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.023769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9737 % Double Excitation Contribution (+/-): 0.1899 % / 0.8364 % ||T1||/||T2|| : 9.8201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.391856 | | 1 2 | 3 2 | 74 | | 0.893222 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.024338 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.022846 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.020363 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.023045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020262 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3929192955 10.6918779140 2 0.4954182306 13.4810158165 3 0.5995608692 16.3148811701 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.416707697905565 @@ 3 2 -459.314208762867622 @@ 3 3 -459.210066124191087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4744 % Double Excitation Contribution : 3.5256 % ||T1||/||T2|| : 5.2311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.972608 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.059867 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.084523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6610 % Double Excitation Contribution : 3.3390 % ||T1||/||T2|| : 5.3804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.924212 | | 1 3 | 3 2 | 82 | | 0.246096 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.037252 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.056056 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.051324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196633 Printed all double excitations greater than 0.036546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0179 % Double Excitation Contribution : 3.9821 % ||T1||/||T2|| : 4.9105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.275835 | | 1 3 | 3 2 | 82 | | 0.922094 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.040126 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.044792 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.074825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195977 Printed all double excitations greater than 0.039910 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3824705704 10.4075536410 2 0.4533276456 12.3356727370 3 0.5828227235 15.8594130555 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.427156422998564 @@ 3 2 -459.356299347845550 @@ 3 3 -459.226804269928721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9991 % Double Excitation Contribution (+/-): 0.2161 % / 0.7848 % ||T1||/||T2|| : 9.9454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.977328 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.030559 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.034706 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.021919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2654 % Double Excitation Contribution (+/-): 0.1238 % / 0.6108 % ||T1||/||T2|| : 11.6243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.889537 | | 1 3 | 3 2 | 82 | | 0.356469 | | 1 3 | 5 2 | 84 | | 0.208946 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.023769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9737 % Double Excitation Contribution (+/-): 0.1899 % / 0.8364 % ||T1||/||T2|| : 9.8201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.391856 | | 1 3 | 3 2 | 82 | | 0.893222 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.020363 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.023045 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.022846 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.024338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020262 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.6129820390 16.6800897779 2 0.6153948367 16.7457453419 3 0.6701886943 18.2367620537 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.196644954398664 @@ 4 2 -459.194232156744420 @@ 4 3 -459.139438299132109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2924 % Double Excitation Contribution : 3.7076 % ||T1||/||T2|| : 5.0962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689388 | | 3 2 | 1 2 | 31 | | 0.689388 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057221 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047304 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057221 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4831 % Double Excitation Contribution : 3.5169 % ||T1||/||T2|| : 5.2378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.685617 | | 3 2 | 1 2 | 31 | | 0.685617 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044268 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.044268 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.044268 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.044268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196452 Printed all double excitations greater than 0.037507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5558 % Double Excitation Contribution : 3.4442 % ||T1||/||T2|| : 5.2948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.686678 | | 3 2 | 2 2 | 32 | | -0.686678 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009595 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009595 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009410 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009410 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.012745 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.009281 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.032420 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014316 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009444 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.032420 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009444 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.015445 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.015078 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.028355 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.008999 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | -0.007435 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.018910 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.028355 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.018910 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.032420 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.028355 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009444 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.018910 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.012745 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.015445 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.009281 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.015078 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.032420 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.028355 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014316 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.008999 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | 0.007435 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009444 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.018910 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.008018 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.014748 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.008057 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.014283 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.008018 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.008018 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.014748 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.014748 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.008018 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.014748 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.008057 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.014283 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.008057 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.008057 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.014283 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.014283 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.021662 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.021662 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.013323 | | 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | -0.007484 | | 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | 0.007678 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018026 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.012451 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008609 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.011742 | | 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | 0.007484 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.021692 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.011842 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.008986 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017142 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.011381 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.021692 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.010509 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.011842 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.021823 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010488 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007638 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018026 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008180 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.021662 | | 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | -0.007484 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.021692 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.011842 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.008986 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.010083 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.022002 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017050 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018026 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010214 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.009390 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.009800 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.011538 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018026 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.008986 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017142 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.010083 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.021662 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.013323 | | 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | -0.007484 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.008986 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.011381 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.021692 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.010509 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.011842 | | 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | -0.007678 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018026 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.009390 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.009800 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.011538 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018026 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.011742 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.022002 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017050 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018026 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010214 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.021823 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010488 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007638 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.012451 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008609 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018026 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196526 Printed all double excitations greater than 0.007423 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5952133159 16.1965782267 2 0.6166498134 16.7798949945 3 0.6401536324 17.4194664440 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.214413677499181 @@ 4 2 -459.192977180065327 @@ 4 3 -459.169473361054372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1507 % Double Excitation Contribution (+/-): 0.1457 % / 0.7036 % ||T1||/||T2|| : 10.8049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688888 | | 3 2 | 1 2 | 31 | | 0.688888 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020377 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9332 % Double Excitation Contribution (+/-): 0.1579 % / 0.9089 % ||T1||/||T2|| : 9.6301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.696774 | | 3 2 | 1 2 | 31 | | 0.696774 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.027001 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.027001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2970 % Double Excitation Contribution (+/-): 0.1073 % / 0.5956 % ||T1||/||T2|| : 11.8850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.687316 | | 3 2 | 2 2 | 32 | | 0.687317 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004910 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004910 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005396 | | 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.003423 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005396 | | 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.003423 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006567 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.006831 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004141 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.016115 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004655 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.004773 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.004808 | | 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.004355 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004334 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.013049 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.008782 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004141 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.016115 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004334 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.013049 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004655 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.008782 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006567 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.004773 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.006831 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.004808 | | 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.004355 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005176 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003456 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004682 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003456 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.004617 | | 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.003638 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.007830 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004329 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.004617 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.004530 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.003638 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.006430 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.007830 | | 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.003519 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.004152 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.007094 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.003951 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003675 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004682 | | 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.003519 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.004152 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005259 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.007094 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | -0.004127 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003569 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.003951 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003610 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005176 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003675 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.005859 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.011207 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.006727 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003774 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005564 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003798 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009094 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.006019 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004298 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.004924 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.004591 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.005401 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005335 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004332 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.011189 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005338 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.006079 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008407 | | 3 1 2 1 | 7 21 2 4 | 37 84 | (-) 15017 | 0.003410 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005386 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003917 | | 3 1 2 1 | 2 3 2 5 | 32 87 | (-) 15192 | -0.003504 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004343 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003447 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.004672 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.003576 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.007059 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.004867 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.012147 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005347 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005722 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.003417 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.004665 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003376 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.004986 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.005810 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003447 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.004924 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.004591 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.004867 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.005859 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.011207 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.006727 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003774 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.004672 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.007059 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.005401 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005335 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004332 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.011189 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005338 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.006079 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.003576 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003798 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009094 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.003417 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.004665 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003376 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.004986 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.005810 | | 4 3 1 3 | 4 1 3 2 | 12 136 | (-) 18112 | -0.003504 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004298 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.012147 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005347 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005722 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005564 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008407 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005386 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003917 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.006019 | | 2 3 3 3 | 7 7 2 1 | 57 132 | (-) 17917 | 0.003410 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.003354 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -459.8096269934301290 Iter. 1: Coupled cluster CC3 energy : -459.8171557330956034 Iter. 2: Coupled cluster CC3 energy : -459.8175176832966713 Iter. 3: Coupled cluster CC3 energy : -459.8176090552977939 Iter. 4: Coupled cluster CC3 energy : -459.8176108309679648 Iter. 5: Coupled cluster CC3 energy : -459.8176095524499374 Iter. 6: Coupled cluster CC3 energy : -459.8176097741112471 Iter. 7: Coupled cluster CC3 energy : -459.8176098023900522 Iter. 8: Coupled cluster CC3 energy : -459.8176097968504905 CC3 energy converged to within 0.10D-07 is -459.817609796850 Final 2-norm of the CC vector function: 3.13139478D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.5437868628 Total RSTAR energy: -459.8096269934 Total CC3 energy: -459.8176097969 +--------------------------------------------+ ! 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: 22660 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= 0.655823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5758904539 15.6707764049 2 0.6110869448 16.6285216406 3 0.6537348658 17.7890306038 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.241719342914905 @@ 1 2 -459.206522852051592 @@ 1 3 -459.163874931085900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7878 % Double Excitation Contribution : 7.2122 % ||T1||/||T2|| : 3.5868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.952222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.085186 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072685 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.070181 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072685 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.070181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192653 Printed all double excitations greater than 0.053711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4602 % Double Excitation Contribution : 3.5398 % ||T1||/||T2|| : 5.2202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.690292 | | 3 3 | 1 2 | 136 | | 0.690292 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056879 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196428 Printed all double excitations greater than 0.037629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5620 % Double Excitation Contribution : 5.4380 % ||T1||/||T2|| : 4.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.675261 | | 2 2 | 1 2 | 116 | | 0.442345 | | 2 2 | 2 2 | 117 | | -0.198410 | | 3 3 | 1 2 | 136 | | 0.442345 | | 3 3 | 2 2 | 137 | | -0.198410 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.050459 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.052932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194486 Printed all double excitations greater than 0.046639 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= 0.653735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575891 15.670794 2 0.611088 16.628560 3 0.653736 17.789065 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.163873665100539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7878 % Double Excitation Contribution : 7.2122 % ||T1||/||T2|| : 3.5868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.952222 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.085186 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072685 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.070181 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072685 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.070181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192653 Printed all double excitations greater than 0.053711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4602 % Double Excitation Contribution : 3.5398 % ||T1||/||T2|| : 5.2202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.690292 | | 3 3 | 1 2 | 136 | | 0.690292 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056879 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196428 Printed all double excitations greater than 0.037629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5620 % Double Excitation Contribution : 5.4380 % ||T1||/||T2|| : 4.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.675261 | | 2 2 | 1 2 | 116 | | 0.442345 | | 2 2 | 2 2 | 117 | | -0.198410 | | 3 3 | 1 2 | 136 | | 0.442345 | | 3 3 | 2 2 | 137 | | -0.198410 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | -0.050459 | | 3 2 3 2 | 1 1 2 2 | 136 116 | 9296 | -0.052932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.194486 Printed all double excitations greater than 0.046639 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= 0.611088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575940 15.672122 2 0.611139 16.629938 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.206470783797272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8139 % Double Excitation Contribution : 7.1861 % ||T1||/||T2|| : 3.5938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.952358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.085027 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072463 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.070040 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072463 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.070040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192680 Printed all double excitations greater than 0.053614 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4681 % Double Excitation Contribution : 3.5319 % ||T1||/||T2|| : 5.2262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.690321 | | 3 3 | 1 2 | 136 | | 0.690321 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | 0.056795 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | -0.056795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196436 Printed all double excitations greater than 0.037587 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575979 15.673182 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.241630955136429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8332 % Double Excitation Contribution : 7.1668 % ||T1||/||T2|| : 3.5991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.952460 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | -0.084903 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.072295 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.069933 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.072295 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.069933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.192700 Printed all double excitations greater than 0.053542 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.595213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5563718608 15.1396484672 2 0.5755694223 15.6620406904 3 0.5939167007 16.1612955308 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.261237936073940 @@ 1 2 -459.242040374525175 @@ 1 3 -459.223693096175055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8739 % Double Excitation Contribution (+/-): 0.2842 % / 0.8419 % ||T1||/||T2|| : 9.3703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.669125 | | 2 2 | 1 2 | 116 | | 0.482950 | | 3 3 | 1 2 | 136 | | 0.482950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025246 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024184 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024863 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024184 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024863 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4701 % Double Excitation Contribution (+/-): 0.2967 % / 1.2331 % ||T1||/||T2|| : 8.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.660283 | | 1 1 | 2 5 | 86 | | 0.212877 | | 2 2 | 1 2 | 116 | | -0.410112 | | 2 2 | 2 2 | 117 | | 0.259413 | | 3 3 | 1 2 | 136 | | -0.410112 | | 3 3 | 2 2 | 137 | | 0.259413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025942 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.027707 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.027707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0147 % Double Excitation Contribution (+/-): 0.1681 % / 0.8172 % ||T1||/||T2|| : 10.0244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.689451 | | 3 3 | 1 2 | 136 | | 0.689451 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.041776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019853 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= 0.593917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556371 15.139631 2 0.575568 15.662014 3 0.593917 16.161299 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.223692956706429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8739 % Double Excitation Contribution (+/-): 0.2842 % / 0.8420 % ||T1||/||T2|| : 9.3701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.669160 | | 2 2 | 1 2 | 116 | | 0.482929 | | 3 3 | 1 2 | 136 | | 0.482929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025247 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024186 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024864 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024186 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024864 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4702 % Double Excitation Contribution (+/-): 0.2967 % / 1.2331 % ||T1||/||T2|| : 8.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.660247 | | 1 1 | 2 5 | 86 | | 0.212884 | | 2 2 | 1 2 | 116 | | -0.410137 | | 2 2 | 2 2 | 117 | | 0.259418 | | 3 3 | 1 2 | 136 | | -0.410137 | | 3 3 | 2 2 | 137 | | 0.259418 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025941 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.027706 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.027706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0147 % Double Excitation Contribution (+/-): 0.1681 % / 0.8172 % ||T1||/||T2|| : 10.0244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | -0.689451 | | 3 3 | 1 2 | 136 | | 0.689451 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (-) 9296 | 0.041776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019853 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= 0.575568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556384 15.139979 2 0.575585 15.662460 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.242024961746154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8753 % Double Excitation Contribution (+/-): 0.2838 % / 0.8409 % ||T1||/||T2|| : 9.3761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.669099 | | 2 2 | 1 2 | 116 | | 0.482971 | | 3 3 | 1 2 | 136 | | 0.482971 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025227 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024155 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024845 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024155 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024845 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4719 % Double Excitation Contribution (+/-): 0.2963 % / 1.2318 % ||T1||/||T2|| : 8.0275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.660336 | | 1 1 | 2 5 | 86 | | 0.212870 | | 2 2 | 1 2 | 116 | | -0.410092 | | 2 2 | 2 2 | 117 | | 0.259398 | | 3 3 | 1 2 | 136 | | -0.410092 | | 3 3 | 2 2 | 137 | | 0.259398 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025924 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.027677 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.027677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024723 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556398 15.140348 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.261212229788953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8767 % Double Excitation Contribution (+/-): 0.2834 % / 0.8400 % ||T1||/||T2|| : 9.3820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 85 | | 0.669136 | | 2 2 | 1 2 | 116 | | 0.482953 | | 3 3 | 1 2 | 136 | | 0.482953 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | -0.025207 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024125 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.024827 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024125 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.024827 | | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.023484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021197 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.599561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3909149854 10.6373378612 2 0.4939816865 13.4419254635 3 0.5975695585 16.2606948477 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.426694811447646 @@ 2 2 -459.323628110370692 @@ 2 3 -459.220040238379113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8079 % Double Excitation Contribution : 4.1921 % ||T1||/||T2|| : 4.7806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.969266 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.094557 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.040949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2503 % Double Excitation Contribution : 3.7497 % ||T1||/||T2|| : 5.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.923519 | | 1 2 | 3 2 | 74 | | 0.242770 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.057006 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.061446 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.042784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.038728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3753 % Double Excitation Contribution : 4.6247 % ||T1||/||T2|| : 4.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.271419 | | 1 2 | 3 2 | 74 | | 0.919845 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.081900 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.050664 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.044886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043010 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= 0.597570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390916 10.637360 2 0.493983 13.441973 3 0.597571 16.260729 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.220038982601807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8079 % Double Excitation Contribution : 4.1921 % ||T1||/||T2|| : 4.7806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.969266 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.094557 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.040949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2503 % Double Excitation Contribution : 3.7497 % ||T1||/||T2|| : 5.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.923520 | | 1 2 | 3 2 | 74 | | 0.242769 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.057006 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.061446 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.042784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.038728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3753 % Double Excitation Contribution : 4.6247 % ||T1||/||T2|| : 4.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.271415 | | 1 2 | 3 2 | 74 | | 0.919846 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.081900 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.050664 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.044886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043010 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= 0.493983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391012 10.639969 2 0.494093 13.444955 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= 0.494093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391012 10.639968 2 0.494093 13.444953 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.323516851785087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8352 % Double Excitation Contribution : 4.1648 % ||T1||/||T2|| : 4.7970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.969408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.094107 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195791 Printed all double excitations greater than 0.040815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2638 % Double Excitation Contribution : 3.7362 % ||T1||/||T2|| : 5.0760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.923607 | | 1 2 | 3 2 | 74 | | 0.242751 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 6 1 3 1 | 26 106 | 10526 | 0.056799 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.061251 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.042572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038658 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391104 10.642475 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.426506007635169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8597 % Double Excitation Contribution : 4.1403 % ||T1||/||T2|| : 4.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.969532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.093705 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.069007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040695 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.582823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3808947319 10.3646728927 2 0.4527571581 12.3201489841 3 0.5813762300 15.8200519657 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.436715064972816 @@ 2 2 -459.364852638703553 @@ 2 3 -459.236233566826797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7986 % Double Excitation Contribution (+/-): 0.2678 % / 0.9336 % ||T1||/||T2|| : 9.0686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.976537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038961 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.026053 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1756 % Double Excitation Contribution (+/-): 0.1404 % / 0.6840 % ||T1||/||T2|| : 10.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.890980 | | 1 2 | 3 2 | 74 | | 0.353382 | | 1 2 | 5 2 | 76 | | 0.207570 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.026264 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.019115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7883 % Double Excitation Contribution (+/-): 0.2307 % / 0.9810 % ||T1||/||T2|| : 9.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.389068 | | 1 2 | 3 2 | 74 | | 0.893537 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.026680 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.025807 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.022781 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022015 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= 0.581376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380894 10.364652 2 0.452758 12.320160 3 0.581376 15.820041 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.236233962278504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7986 % Double Excitation Contribution (+/-): 0.2678 % / 0.9336 % ||T1||/||T2|| : 9.0686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.976537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038961 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.026053 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1756 % Double Excitation Contribution (+/-): 0.1404 % / 0.6840 % ||T1||/||T2|| : 10.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.890980 | | 1 2 | 3 2 | 74 | | 0.353382 | | 1 2 | 5 2 | 76 | | 0.207569 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.026264 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.019115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7883 % Double Excitation Contribution (+/-): 0.2307 % / 0.9810 % ||T1||/||T2|| : 9.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | -0.389065 | | 1 2 | 3 2 | 74 | | 0.893538 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.026680 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.025807 | | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | -0.022781 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.025722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022015 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= 0.452758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380996 10.367429 2 0.452863 12.323033 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= 0.452863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380996 10.367430 2 0.452863 12.323032 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.364746679045879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8086 % Double Excitation Contribution (+/-): 0.2651 % / 0.9263 % ||T1||/||T2|| : 9.1069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.976589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038727 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025815 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1789 % Double Excitation Contribution (+/-): 0.1397 % / 0.6815 % ||T1||/||T2|| : 10.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.891021 | | 1 2 | 3 2 | 74 | | 0.353368 | | 1 2 | 5 2 | 76 | | 0.207528 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.026169 | | 1 2 2 2 | 5 1 2 1 | 76 106 | (-) 10576 | 0.019027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018123 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381052 10.368966 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.436557298126559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8135 % Double Excitation Contribution (+/-): 0.2638 % / 0.9227 % ||T1||/||T2|| : 9.1258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.976616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038619 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025709 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.035177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021786 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.599561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3909149854 10.6373378612 2 0.4939816865 13.4419254635 3 0.5975695585 16.2606948477 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.426694811447646 @@ 3 2 -459.323628110370692 @@ 3 3 -459.220040238379113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8079 % Double Excitation Contribution : 4.1921 % ||T1||/||T2|| : 4.7806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.969266 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069872 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.094557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.040949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2503 % Double Excitation Contribution : 3.7497 % ||T1||/||T2|| : 5.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.923519 | | 1 3 | 3 2 | 82 | | 0.242770 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.042784 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.061446 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.057006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.038728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3753 % Double Excitation Contribution : 4.6247 % ||T1||/||T2|| : 4.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.271419 | | 1 3 | 3 2 | 82 | | 0.919845 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.044886 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.050664 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.081900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043010 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= 0.597570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390916 10.637360 2 0.493983 13.441973 3 0.597571 16.260729 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.220038982601807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8079 % Double Excitation Contribution : 4.1921 % ||T1||/||T2|| : 4.7806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.969266 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069872 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.094557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195763 Printed all double excitations greater than 0.040949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2503 % Double Excitation Contribution : 3.7497 % ||T1||/||T2|| : 5.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.923520 | | 1 3 | 3 2 | 82 | | 0.242769 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.042784 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.061446 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.057006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.038728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3753 % Double Excitation Contribution : 4.6247 % ||T1||/||T2|| : 4.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.271415 | | 1 3 | 3 2 | 82 | | 0.919846 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.044886 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.050664 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.081900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043010 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= 0.493983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391012 10.639969 2 0.494093 13.444955 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= 0.494093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391012 10.639968 2 0.494093 13.444953 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.323516851785087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8352 % Double Excitation Contribution : 4.1648 % ||T1||/||T2|| : 4.7970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.969408 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069417 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.094107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195791 Printed all double excitations greater than 0.040815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2638 % Double Excitation Contribution : 3.7362 % ||T1||/||T2|| : 5.0760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.923607 | | 1 3 | 3 2 | 82 | | 0.242751 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.042572 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.061251 | | 1 2 3 2 | 7 2 2 2 | 86 117 | 11686 | 0.056799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038658 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391104 10.642475 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.426506007635169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8597 % Double Excitation Contribution : 4.1403 % ||T1||/||T2|| : 4.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.969532 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.069007 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.093705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195816 Printed all double excitations greater than 0.040695 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.582823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3808947319 10.3646728927 2 0.4527571581 12.3201489841 3 0.5813762300 15.8200519657 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.436715064972816 @@ 3 2 -459.364852638703553 @@ 3 3 -459.236233566826797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7986 % Double Excitation Contribution (+/-): 0.2678 % / 0.9336 % ||T1||/||T2|| : 9.0686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.976537 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035575 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038961 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.026053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1756 % Double Excitation Contribution (+/-): 0.1404 % / 0.6840 % ||T1||/||T2|| : 10.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.890980 | | 1 3 | 3 2 | 82 | | 0.353382 | | 1 3 | 5 2 | 84 | | 0.207570 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.019115 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.026264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7883 % Double Excitation Contribution (+/-): 0.2307 % / 0.9810 % ||T1||/||T2|| : 9.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.389068 | | 1 3 | 3 2 | 82 | | 0.893537 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.022781 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025722 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.025807 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.026680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022015 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= 0.581376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380894 10.364652 2 0.452758 12.320160 3 0.581376 15.820041 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.236233962278504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7986 % Double Excitation Contribution (+/-): 0.2678 % / 0.9336 % ||T1||/||T2|| : 9.0686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.976537 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035575 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038961 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.026053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1756 % Double Excitation Contribution (+/-): 0.1404 % / 0.6840 % ||T1||/||T2|| : 10.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.890980 | | 1 3 | 3 2 | 82 | | 0.353382 | | 1 3 | 5 2 | 84 | | 0.207569 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.019115 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.026264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7883 % Double Excitation Contribution (+/-): 0.2307 % / 0.9810 % ||T1||/||T2|| : 9.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | -0.389065 | | 1 3 | 3 2 | 82 | | 0.893538 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | -0.022781 | | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.025722 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.025807 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.026680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022015 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= 0.452758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380996 10.367429 2 0.452863 12.323033 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= 0.452863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380996 10.367430 2 0.452863 12.323032 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.364746679045879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8086 % Double Excitation Contribution (+/-): 0.2651 % / 0.9263 % ||T1||/||T2|| : 9.1069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.976589 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035300 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038727 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1789 % Double Excitation Contribution (+/-): 0.1397 % / 0.6815 % ||T1||/||T2|| : 10.9900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.891021 | | 1 3 | 3 2 | 82 | | 0.353368 | | 1 3 | 5 2 | 84 | | 0.207528 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | (-) 11716 | 0.019027 | | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.026169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199177 Printed all double excitations greater than 0.018123 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381052 10.368966 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.436557298126559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8135 % Double Excitation Contribution (+/-): 0.2638 % / 0.9227 % ||T1||/||T2|| : 9.1258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.976616 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.035177 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038619 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021786 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.670189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6110708602 16.6280839572 2 0.6136689554 16.6987817227 3 0.6696043704 18.2208617916 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.206538936622110 @@ 4 2 -459.203940841465680 @@ 4 3 -459.148005426451448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6861 % Double Excitation Contribution : 4.3139 % ||T1||/||T2|| : 4.7097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687517 | | 3 2 | 1 2 | 31 | | 0.687517 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060885 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052462 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060885 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9190 % Double Excitation Contribution : 4.0810 % ||T1||/||T2|| : 4.8481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.684170 | | 3 2 | 1 2 | 31 | | 0.684170 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049530 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049530 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049530 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195877 Printed all double excitations greater than 0.040403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2313 % Double Excitation Contribution : 3.7687 % ||T1||/||T2|| : 5.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.686062 | | 3 2 | 2 2 | 32 | | -0.686062 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009680 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009680 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009649 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009649 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.013613 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.009847 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.034000 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014963 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009637 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.034000 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009637 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016960 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.016406 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.030230 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.009519 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.019213 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.030230 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019213 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.034000 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.030230 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009637 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019213 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.013613 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016960 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.009847 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.016406 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.034000 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.030230 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014963 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.009519 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009637 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.019213 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.008862 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.007832 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015895 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.008360 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.014836 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.008862 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.008862 | | 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | 0.007832 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.007832 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015895 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015895 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.008862 | | 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | 0.007832 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015895 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.008360 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.014836 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.008360 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.008360 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.014836 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.014836 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022798 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022798 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.014062 | | 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | 0.007949 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018154 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.013136 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008724 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012043 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.023266 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012006 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009812 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017927 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.012395 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.023266 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.011032 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.012006 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.023093 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010767 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007802 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018154 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008314 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022798 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.023266 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012006 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009812 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.010881 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023558 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017906 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018154 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010366 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.010053 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010401 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.012200 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018154 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009812 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017927 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.010881 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022798 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.014062 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009812 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.012395 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.023266 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.011032 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.012006 | | 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | -0.007949 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018154 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.010053 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010401 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.012200 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018154 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012043 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023558 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017906 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018154 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010366 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.023093 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010767 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007802 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.013136 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008724 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018154 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196195 Printed all double excitations greater than 0.007765 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= 0.669604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611071 16.628098 2 0.613669 16.698793 3 0.669605 18.220875 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.148004955920669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6861 % Double Excitation Contribution : 4.3139 % ||T1||/||T2|| : 4.7097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687517 | | 3 2 | 1 2 | 31 | | 0.687517 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060885 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052462 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060885 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9190 % Double Excitation Contribution : 4.0810 % ||T1||/||T2|| : 4.8481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.684170 | | 3 2 | 1 2 | 31 | | 0.684170 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049530 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049530 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049530 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195877 Printed all double excitations greater than 0.040403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2313 % Double Excitation Contribution : 3.7687 % ||T1||/||T2|| : 5.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.686062 | | 3 2 | 2 2 | 32 | | -0.686062 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009680 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009680 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | -0.009649 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | 0.009649 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | 0.013613 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.009847 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | -0.034000 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.014963 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | -0.009637 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | 0.034000 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | -0.009637 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.016960 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | -0.016406 | | 1 2 3 1 | 17 2 1 5 | 75 42 | 4175 | 0.030230 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | -0.009519 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | 0.019213 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.030230 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019213 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | -0.034000 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.030230 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | 0.009637 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019213 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | -0.013613 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.016960 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.009847 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | 0.016406 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.034000 | | 3 1 1 2 | 2 12 5 2 | 42 83 | 8242 | 0.030230 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | -0.014963 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.009519 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | -0.009637 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | 0.019213 | | 1 1 3 2 | 14 5 1 1 | 72 55 | 5472 | 0.008862 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.007832 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | 0.015895 | | 1 1 3 2 | 20 5 1 1 | 78 55 | 5478 | -0.008360 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.014836 | | 1 1 3 2 | 17 9 1 2 | 75 80 | 7975 | 0.008862 | | 1 1 3 2 | 18 9 2 2 | 97 80 | 7997 | -0.008862 | | 1 1 3 2 | 17 10 1 2 | 75 81 | 8075 | 0.007832 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.007832 | | 1 1 3 2 | 17 11 1 2 | 75 82 | 8175 | 0.015895 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | -0.015895 | | 1 1 3 2 | 14 12 1 2 | 72 83 | 8272 | 0.008862 | | 1 1 3 2 | 15 12 1 2 | 73 83 | 8273 | 0.007832 | | 1 1 3 2 | 16 12 1 2 | 74 83 | 8274 | 0.015895 | | 1 1 3 2 | 20 12 1 2 | 78 83 | 8278 | -0.008360 | | 1 1 3 2 | 21 12 1 2 | 79 83 | 8279 | 0.014836 | | 1 1 3 2 | 17 15 1 2 | 75 86 | 8575 | -0.008360 | | 1 1 3 2 | 18 15 2 2 | 97 86 | 8597 | 0.008360 | | 1 1 3 2 | 17 16 1 2 | 75 87 | 8675 | 0.014836 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.014836 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | 0.022798 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | -0.022798 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.014062 | | 4 1 1 1 | 1 15 4 4 | 13 78 | 14633 | 0.007949 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.018154 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | 0.013136 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | 0.008724 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | -0.012043 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.023266 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012006 | | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.009812 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.017927 | | 3 1 2 1 | 1 14 1 4 | 21 77 | 14581 | -0.012395 | | 3 1 2 1 | 3 14 1 4 | 23 77 | 14583 | 0.023266 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | -0.011032 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | 0.012006 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | 0.023093 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | 0.010767 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | -0.007802 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.018154 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.008314 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | -0.022798 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.023266 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012006 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.009812 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | 0.010881 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023558 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | 0.017906 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.018154 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | -0.010366 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | 0.010053 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010401 | | 2 1 3 1 | 9 16 1 4 | 49 79 | 14729 | 0.012200 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.018154 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.009812 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.017927 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | -0.010881 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.022798 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | -0.014062 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.009812 | | 2 2 3 2 | 1 10 1 2 | 41 125 | 17481 | 0.012395 | | 2 2 3 2 | 3 10 1 2 | 43 125 | 17483 | 0.023266 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | 0.011032 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | 0.012006 | | 4 3 1 3 | 1 1 4 1 | 13 126 | 17513 | -0.007949 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.018154 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | -0.010053 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010401 | | 4 3 1 3 | 1 3 3 1 | 9 128 | 17629 | -0.012200 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.018154 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | 0.012043 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023558 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | -0.017906 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.018154 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | 0.010366 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | -0.023093 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | -0.010767 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | 0.007802 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | -0.013136 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | -0.008724 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.018154 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.008314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196195 Printed all double excitations greater than 0.007765 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= 0.613669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611136 16.629847 2 0.613722 16.700217 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.203888089619682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6989 % Double Excitation Contribution : 4.3011 % ||T1||/||T2|| : 4.7170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687564 | | 3 2 | 1 2 | 31 | | 0.687564 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060797 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052345 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060797 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9294 % Double Excitation Contribution : 4.0706 % ||T1||/||T2|| : 4.8546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.684209 | | 3 2 | 1 2 | 31 | | 0.684209 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.049431 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.049431 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | 0.049431 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | 0.049431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040351 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611138 16.629908 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.206471918263162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6989 % Double Excitation Contribution : 4.3011 % ||T1||/||T2|| : 4.7170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.687564 | | 3 2 | 1 2 | 31 | | 0.687564 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.060797 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052345 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.060797 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041478 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.640154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5938776842 16.1602338390 2 0.6151696598 16.7396179663 3 0.6401019437 17.4180599245 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.223732112632831 @@ 4 2 -459.202440137081794 @@ 4 3 -459.177507853114946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0126 % Double Excitation Contribution (+/-): 0.1685 % / 0.8189 % ||T1||/||T2|| : 10.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689444 | | 3 2 | 1 2 | 31 | | 0.689444 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022979 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7402 % Double Excitation Contribution (+/-): 0.1891 % / 1.0707 % ||T1||/||T2|| : 8.8532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.696507 | | 3 2 | 1 2 | 31 | | 0.696507 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028998 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2257 % Double Excitation Contribution (+/-): 0.1196 % / 0.6547 % ||T1||/||T2|| : 11.3200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.688377 | | 3 2 | 2 2 | 32 | | 0.688377 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004996 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004996 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005516 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005516 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006886 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.007170 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004294 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.016936 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004768 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.003537 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.005287 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.005209 | | 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.004551 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004572 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.013955 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.008930 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004294 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.016936 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004572 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.013955 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004768 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.008930 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006886 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.003537 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.005287 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.007170 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005209 | | 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.004551 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005266 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003547 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004798 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003547 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.005177 | | 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.004024 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008491 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004857 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.005177 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.005194 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.004024 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.007086 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008491 | | 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.003644 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.004337 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.007431 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004014 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003742 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004798 | | 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.003644 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.004337 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005564 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.007431 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | -0.004233 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003707 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004014 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003723 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005266 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003742 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.006157 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.011866 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.007101 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003884 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005909 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003981 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009176 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.006304 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004429 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005346 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.004567 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.005882 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005878 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004671 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.012044 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005586 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.006177 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008936 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005528 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003996 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004411 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003797 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.005096 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004090 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.007901 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005247 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.013202 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005684 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005788 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.003704 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.005000 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003613 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.005278 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.006144 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003797 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005346 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.004567 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005247 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.006157 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.011866 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.007101 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003884 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.005096 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.007901 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.005882 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005878 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004671 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.012044 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005586 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.006177 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004090 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003981 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009176 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.003704 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.005000 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003613 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.005278 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.006144 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004429 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.013202 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005684 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005788 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005909 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008936 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005528 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003996 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.006304 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.003520 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= 0.640102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593878 16.160234 2 0.615170 16.739618 3 0.640102 17.418060 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.177507834218204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0126 % Double Excitation Contribution (+/-): 0.1685 % / 0.8189 % ||T1||/||T2|| : 10.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689444 | | 3 2 | 1 2 | 31 | | 0.689444 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022979 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7402 % Double Excitation Contribution (+/-): 0.1891 % / 1.0707 % ||T1||/||T2|| : 8.8532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.696507 | | 3 2 | 1 2 | 31 | | 0.696507 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028998 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2257 % Double Excitation Contribution (+/-): 0.1196 % / 0.6547 % ||T1||/||T2|| : 11.3200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.688377 | | 3 2 | 2 2 | 32 | | 0.688377 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004996 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004996 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | -0.005516 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | 0.005516 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | 0.006886 | | 1 2 3 1 | 17 2 1 4 | 75 32 | (-) 3175 | -0.007170 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | -0.004294 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | 0.016936 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | -0.004768 | | 1 2 3 1 | 15 2 1 5 | 73 42 | (-) 4173 | -0.003537 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | 0.005287 | | 1 2 3 1 | 17 2 1 5 | 75 42 | (-) 4175 | 0.005209 | | 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.004551 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.004572 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.013955 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.008930 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | -0.004294 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | -0.016936 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.004572 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.013955 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | 0.004768 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.008930 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | -0.006886 | | 3 1 1 2 | 2 10 5 2 | 42 81 | (-) 8042 | 0.003537 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | -0.005287 | | 3 1 1 2 | 2 12 4 2 | 32 83 | (-) 8232 | -0.007170 | | 3 1 1 2 | 2 12 5 2 | 42 83 | (-) 8242 | 0.005209 | | 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.004551 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | 0.005266 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003547 | | 1 1 3 2 | 17 7 1 1 | 75 57 | (-) 5675 | 0.004798 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003547 | | 1 1 3 2 | 17 9 1 2 | 75 80 | (-) 7975 | -0.005177 | | 1 1 3 2 | 17 10 1 2 | 75 81 | (-) 8075 | -0.004024 | | 1 1 3 2 | 17 11 1 2 | 75 82 | (-) 8175 | -0.008491 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (+) 8272 | -0.004857 | | 1 1 3 2 | 14 12 1 2 | 72 83 | (-) 8272 | -0.005177 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (+) 8273 | -0.005194 | | 1 1 3 2 | 15 12 1 2 | 73 83 | (-) 8273 | -0.004024 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (+) 8274 | -0.007086 | | 1 1 3 2 | 16 12 1 2 | 74 83 | (-) 8274 | -0.008491 | | 1 1 3 2 | 19 12 1 2 | 77 83 | (-) 8277 | 0.003644 | | 1 1 3 2 | 20 12 1 2 | 78 83 | (-) 8278 | 0.004337 | | 1 1 3 2 | 21 12 1 2 | 79 83 | (-) 8279 | -0.007431 | | 1 1 3 2 | 3 12 2 2 | 82 83 | (-) 8282 | 0.004014 | | 1 1 3 2 | 4 12 2 2 | 83 83 | (-) 8283 | 0.003742 | | 1 1 3 2 | 20 12 2 2 | 99 83 | (-) 8299 | 0.004798 | | 1 1 3 2 | 17 14 1 2 | 75 85 | (-) 8475 | 0.003644 | | 1 1 3 2 | 17 15 1 2 | 75 86 | (-) 8575 | 0.004337 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (+) 8675 | 0.005564 | | 1 1 3 2 | 17 16 1 2 | 75 87 | (-) 8675 | -0.007431 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | -0.004233 | | 1 1 3 2 | 16 19 1 2 | 74 90 | (+) 8974 | -0.003707 | | 1 1 3 2 | 17 19 1 2 | 75 90 | (-) 8975 | -0.004014 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (+) 8976 | -0.003723 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | 0.005266 | | 1 1 3 2 | 17 20 1 2 | 75 91 | (-) 9075 | 0.003742 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (+) 14562 | -0.006157 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | -0.011866 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.007101 | | 4 1 1 1 | 4 14 2 4 | 8 77 | (-) 14568 | -0.003884 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | 0.005909 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (-) 14633 | 0.003981 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.009176 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | 0.006304 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | -0.004429 | | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.005346 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.004567 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (-) 14581 | -0.005882 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | -0.005878 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.004671 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (-) 14583 | 0.012044 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | -0.005586 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | 0.006177 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | 0.008936 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | 0.005528 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | -0.003996 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.004411 | | 2 1 3 1 | 6 11 2 4 | 56 74 | (-) 14436 | -0.003797 | | 2 1 3 1 | 6 12 1 4 | 46 75 | (-) 14486 | 0.005096 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004090 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.007901 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | 0.005247 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.013202 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | 0.005684 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.005788 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | -0.003704 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | 0.005000 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003613 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.005278 | | 2 1 3 1 | 9 16 1 4 | 49 79 | (-) 14729 | 0.006144 | | 4 2 1 2 | 4 8 4 2 | 16 123 | (-) 17336 | -0.003797 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.005346 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.004567 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | 0.005247 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (+) 17462 | 0.006157 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.011866 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | 0.007101 | | 3 2 2 2 | 8 10 1 2 | 28 125 | (-) 17468 | 0.003884 | | 2 2 3 2 | 6 8 1 2 | 46 123 | (-) 17366 | 0.005096 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.007901 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (-) 17481 | -0.005882 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | -0.005878 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | -0.004671 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (-) 17483 | -0.012044 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | -0.005586 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | -0.006177 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004090 | | 4 3 1 3 | 1 1 4 1 | 13 126 | (-) 17513 | 0.003981 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.009176 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | -0.003704 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | 0.005000 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003613 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.005278 | | 4 3 1 3 | 1 3 3 1 | 9 128 | (-) 17629 | 0.006144 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | -0.004429 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.013202 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | 0.005684 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.005788 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | -0.005909 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | 0.008936 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | 0.005528 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | -0.003996 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | 0.006304 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.004411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.003520 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= 0.615170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593880 16.160304 2 0.615194 16.740293 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.202415336515685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0126 % Double Excitation Contribution (+/-): 0.1685 % / 0.8189 % ||T1||/||T2|| : 10.0138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689444 | | 3 2 | 1 2 | 31 | | 0.689444 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022979 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7418 % Double Excitation Contribution (+/-): 0.1889 % / 1.0693 % ||T1||/||T2|| : 8.8587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | -0.696513 | | 3 2 | 1 2 | 31 | | 0.696513 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.028978 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | -0.028978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022434 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593918 16.161321 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.223692144655388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0145 % Double Excitation Contribution (+/-): 0.1681 % / 0.8174 % ||T1||/||T2|| : 10.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689453 | | 3 2 | 1 2 | 31 | | 0.689453 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.022942 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.022942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019854 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.5437868628 Total MP2 energy: -459.7915476414 Total CC2 energy: -459.7923044253 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5858321 | 15.94130 | 128575.289 | 96.06 | | ^1A1 | 2 | 0.6178444 | 16.81240 | 135601.181 | 98.01 | | ^1A1 | 3 | 0.6634532 | 18.05348 | 145611.136 | 97.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5602238 | 15.24447 | 122954.911 | 99.41 | | ^3A1 | 2 | 0.5825863 | 15.85298 | 127862.910 | 99.03 | | ^3A1 | 3 | 0.5982849 | 16.28016 | 131308.357 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3946416 | 10.73875 | 86613.828 | 97.27 | | ^1B1 | 2 | 0.4997153 | 13.59795 | 109674.830 | 97.78 | | ^1B1 | 3 | 0.6048605 | 16.45909 | 132751.531 | 97.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3840586 | 10.45077 | 84291.126 | 99.17 | | ^3B1 | 2 | 0.4562625 | 12.41553 | 100138.048 | 99.47 | | ^3B1 | 3 | 0.5868980 | 15.97031 | 128809.214 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3946416 | 10.73875 | 86613.828 | 97.27 | | ^1B2 | 2 | 0.4997153 | 13.59795 | 109674.830 | 97.78 | | ^1B2 | 3 | 0.6048605 | 16.45909 | 132751.531 | 97.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3840586 | 10.45077 | 84291.126 | 99.17 | | ^3B2 | 2 | 0.4562625 | 12.41553 | 100138.048 | 99.47 | | ^3B2 | 3 | 0.5868980 | 15.97031 | 128809.214 | 99.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6178445 | 16.81240 | 135601.197 | 97.59 | | ^1A2 | 2 | 0.6204988 | 16.88463 | 136183.735 | 97.71 | | ^1A2 | 3 | 0.6776614 | 18.44010 | 148729.478 | 97.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5982856 | 16.28018 | 131308.520 | 99.38 | | ^3A2 | 2 | 0.6223165 | 16.93409 | 136582.690 | 99.28 | | ^3A2 | 3 | 0.6443379 | 17.53333 | 141415.824 | 99.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.2064722984 2 ^1A1 -459.1744599774 3 ^1A1 -459.1288512670 1 ^3A1 -459.2320806257 2 ^3A1 -459.2097181358 3 ^3A1 -459.1940195223 1 ^1B1 -459.3976627844 2 ^1B1 -459.2925891256 3 ^1B1 -459.1874439393 1 ^3B1 -459.4082457929 2 ^3B1 -459.3360419006 3 ^3B1 -459.2054064589 1 ^1B2 -459.3976627844 2 ^1B2 -459.2925891256 3 ^1B2 -459.1874439393 1 ^3B2 -459.4082457929 2 ^3B2 -459.3360419006 3 ^3B2 -459.2054064589 1 ^1A2 -459.1744599076 2 ^1A2 -459.1718056688 3 ^1A2 -459.1146430532 1 ^3A2 -459.1940187794 2 ^3A2 -459.1699878924 3 ^3A2 -459.1479665155 Total SCF energy: -459.5437868628 Total RSTAR energy: -459.7923044253 Total CCSD energy: -459.8096269934 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5787226 | 15.74784 | 127014.938 | 94.24 | | ^1A1 | 2 | 0.6129823 | 16.68010 | 134534.060 | 96.95 | | ^1A1 | 3 | 0.6558228 | 17.84585 | 143936.469 | 95.40 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5574254 | 15.16832 | 122340.731 | 99.11 | | ^3A1 | 2 | 0.5770723 | 15.70294 | 126652.730 | 98.73 | | ^3A1 | 3 | 0.5952130 | 16.19657 | 130634.162 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3929193 | 10.69188 | 86235.817 | 96.47 | | ^1B1 | 2 | 0.4954182 | 13.48102 | 108731.733 | 96.66 | | ^1B1 | 3 | 0.5995609 | 16.31488 | 131588.400 | 96.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3824706 | 10.40755 | 83942.587 | 99.00 | | ^3B1 | 2 | 0.4533276 | 12.33567 | 99493.917 | 99.27 | | ^3B1 | 3 | 0.5828227 | 15.85941 | 127914.801 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3929193 | 10.69188 | 86235.817 | 96.47 | | ^1B2 | 2 | 0.4954182 | 13.48102 | 108731.733 | 96.66 | | ^1B2 | 3 | 0.5995609 | 16.31488 | 131588.400 | 96.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3824706 | 10.40755 | 83942.587 | 99.00 | | ^3B2 | 2 | 0.4533276 | 12.33567 | 99493.917 | 99.27 | | ^3B2 | 3 | 0.5828227 | 15.85941 | 127914.801 | 98.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6129820 | 16.68009 | 134534.006 | 96.29 | | ^1A2 | 2 | 0.6153948 | 16.74575 | 135063.554 | 96.48 | | ^1A2 | 3 | 0.6701887 | 18.23676 | 147089.415 | 96.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5952133 | 16.19658 | 130634.222 | 99.15 | | ^3A2 | 2 | 0.6166498 | 16.77989 | 135338.989 | 98.93 | | ^3A2 | 3 | 0.6401536 | 17.41947 | 140497.481 | 99.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.2309043474 2 ^1A1 -459.1966447066 3 ^1A1 -459.1538041806 1 ^3A1 -459.2522016042 2 ^3A1 -459.2325546910 3 ^3A1 -459.2144139511 1 ^1B1 -459.4167076979 2 ^1B1 -459.3142087629 3 ^1B1 -459.2100661242 1 ^3B1 -459.4271564230 2 ^3B1 -459.3562993478 3 ^3B1 -459.2268042699 1 ^1B2 -459.4167076979 2 ^1B2 -459.3142087629 3 ^1B2 -459.2100661242 1 ^3B2 -459.4271564230 2 ^3B2 -459.3562993478 3 ^3B2 -459.2268042699 1 ^1A2 -459.1966449544 2 ^1A2 -459.1942321567 3 ^1A2 -459.1394382991 1 ^3A2 -459.2144136775 2 ^3A2 -459.1929771801 3 ^3A2 -459.1694733611 Total SCF energy: -459.5437868628 Total RSTAR energy: -459.8096269934 Total CC3 energy: -459.8176097969 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5759788 | 15.67318 | 126412.743 | 92.83 | | ^1A1 | 2 | 0.6111390 | 16.62994 | 134129.508 | 96.47 | | ^1A1 | 3 | 0.6537361 | 17.78907 | 143478.495 | 94.56 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5563976 | 15.14035 | 122115.150 | 98.88 | | ^3A1 | 2 | 0.5755848 | 15.66246 | 126326.268 | 98.47 | | ^3A1 | 3 | 0.5939168 | 16.16130 | 130349.678 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3911038 | 10.64248 | 85837.359 | 95.86 | | ^1B1 | 2 | 0.4940929 | 13.44495 | 108440.866 | 96.26 | | ^1B1 | 3 | 0.5975708 | 16.26073 | 131151.633 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3810525 | 10.36897 | 83631.356 | 98.81 | | ^3B1 | 2 | 0.4528631 | 12.32303 | 99391.965 | 99.18 | | ^3B1 | 3 | 0.5813758 | 15.82004 | 127597.246 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3911038 | 10.64248 | 85837.359 | 95.86 | | ^1B2 | 2 | 0.4940929 | 13.44495 | 108440.866 | 96.26 | | ^1B2 | 3 | 0.5975708 | 16.26073 | 131151.633 | 95.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3810525 | 10.36897 | 83631.356 | 98.81 | | ^3B2 | 2 | 0.4528631 | 12.32303 | 99391.965 | 99.18 | | ^3B2 | 3 | 0.5813758 | 15.82004 | 127597.246 | 98.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6111379 | 16.62991 | 134129.259 | 95.70 | | ^1A2 | 2 | 0.6137217 | 16.70022 | 134696.344 | 95.93 | | ^1A2 | 3 | 0.6696048 | 18.22087 | 146961.274 | 96.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5939177 | 16.16132 | 130349.857 | 99.01 | | ^3A2 | 2 | 0.6151945 | 16.74029 | 135019.576 | 98.74 | | ^3A2 | 3 | 0.6401020 | 17.41806 | 140486.141 | 99.23 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.2416309551 2 ^1A1 -459.2064707838 3 ^1A1 -459.1638736651 1 ^3A1 -459.2612122298 2 ^3A1 -459.2420249617 3 ^3A1 -459.2236929567 1 ^1B1 -459.4265060076 2 ^1B1 -459.3235168518 3 ^1B1 -459.2200389826 1 ^3B1 -459.4365572981 2 ^3B1 -459.3647466790 3 ^3B1 -459.2362339623 1 ^1B2 -459.4265060076 2 ^1B2 -459.3235168518 3 ^1B2 -459.2200389826 1 ^3B2 -459.4365572981 2 ^3B2 -459.3647466790 3 ^3B2 -459.2362339623 1 ^1A2 -459.2064719183 2 ^1A2 -459.2038880896 3 ^1A2 -459.1480049559 1 ^3A2 -459.2236921447 2 ^3A2 -459.2024153365 3 ^3A2 -459.1775078342 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 3905.784 991.527 Date and time (Linux) : Thu Jan 16 09:13:12 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 5 minutes 6 seconds Total wall time used in DALTON: 16 minutes 32 seconds Date and time (Linux) : Thu Jan 16 09:13:12 2020 Host name : nazare094.cluster