************************************************************************ *************** 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 08:24:59 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=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-pVDZ" 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- 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: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 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: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 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 08:24:59 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** 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 -Implicit frozen core calculation -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 -459.207691713 2.15D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.999396 @ MULPOP H 0.18; Cl -0.18; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.481659762 3.85D-01 -2.74D-01 5 2 2 0 Virial theorem: -V/T = 1.993673 @ MULPOP H -0.48; Cl 0.48; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.494850153 1.03D-01 -1.32D-02 5 2 2 0 Virial theorem: -V/T = 1.994637 @ MULPOP H -0.48; Cl 0.48; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.495999143 1.75D-02 -1.15D-03 5 2 2 0 Virial theorem: -V/T = 1.994483 @ MULPOP H -0.48; Cl 0.48; ----------------------------------------------------------------------------- @ 5 -459.496042076 1.90D-03 -4.29D-05 5 2 2 0 Virial theorem: -V/T = 1.994466 @ MULPOP H -0.47; Cl 0.47; ----------------------------------------------------------------------------- @ 6 -459.496042528 3.16D-04 -4.51D-07 5 2 2 0 Virial theorem: -V/T = 1.994472 @ MULPOP H -0.47; Cl 0.47; ----------------------------------------------------------------------------- @ 7 -459.496042538 6.89D-05 -9.88D-09 5 2 2 0 Virial theorem: -V/T = 1.994471 @ MULPOP H -0.47; Cl 0.47; ----------------------------------------------------------------------------- @ 8 -459.496042538 1.42D-05 -5.80D-10 5 2 2 0 Virial theorem: -V/T = 1.994471 @ MULPOP H -0.47; Cl 0.47; ----------------------------------------------------------------------------- @ 9 -459.496042538 5.77D-07 -2.79D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -459.496042538121 5.77D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.81653495 -10.58410541 -8.06492262 -1.28645958 -0.70210137 0.21395620 0.49222299 0.77950341 0.96753947 1.14091729 1.86065425 3.36816103 5.03302749 2 B1 -8.03765895 -0.49019639 0.72289023 0.88945373 2.09914990 3 B2 -8.03765895 -0.49019639 0.72289023 0.88945373 2.09914990 4 A2 0.96753947 E(LUMO) : 0.21395620 au (symmetry 1) - E(HOMO) : -0.49019639 au (symmetry 3) ------------------------------------------ gap : 0.70415260 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.496042538121 @ Nuclear repulsion: 12.142857142857 @ Electronic energy: -471.638899680978 @ Final gradient norm: 0.000000576695 Date and time (Linux) : Thu Jan 16 08:24:59 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 0.0003 0.0150 0.0299 -0.9435 -0.8071 -0.1736 -1.2448 2 H :s -0.0001 -0.0045 -0.0157 0.4338 0.3722 2.7840 -0.2555 3 H :pz 0.0001 0.0043 0.0073 -0.1203 -0.0699 -0.0083 0.1357 4 Cl :s -1.0000 -0.0006 -0.0013 0.0205 0.0113 0.0389 -0.0307 5 Cl :s -0.0002 0.9980 -0.0246 0.1470 0.0817 0.2297 -0.1965 6 Cl :s -0.0008 0.0060 -0.0081 -0.6221 0.5665 0.0670 -0.2092 7 Cl :s -0.0003 -0.0011 0.0041 0.1202 0.1909 -2.3007 1.4519 8 Cl :pz 0.0001 -0.0153 -0.9965 -0.0833 -0.0591 -0.0128 0.0637 9 Cl :pz 0.0001 0.0036 0.0089 0.1075 0.6896 0.0974 0.4484 10 Cl :pz 0.0000 0.0008 -0.0013 -0.0933 -0.1282 0.7471 -1.6975 11 Cl :dxx 0.0003 -0.0030 -0.0010 0.0042 0.0156 0.0546 0.1032 12 Cl :dyy 0.0003 -0.0030 -0.0010 0.0042 0.0156 0.0546 0.1032 13 Cl :dzz 0.0002 -0.0035 -0.0015 -0.0065 -0.0268 0.0307 -0.1861 Orbital 8 9 10 11 12 13 1 H :s -0.2569 0.0000 -0.3393 1.3591 -0.1441 10.9724 2 H :s -0.3380 -0.0000 -2.5215 -0.3197 -1.3953 -5.6521 3 H :pz 0.0340 0.0000 -0.2782 -1.2131 -0.1982 2.7371 4 Cl :s -0.1144 -0.0000 -0.2018 0.1698 -0.0405 -0.5377 5 Cl :s -0.7322 -0.0000 -1.3259 1.1332 0.3956 -3.6184 6 Cl :s -1.6481 -0.0000 -3.0726 2.1162 3.3040 -7.0667 7 Cl :s 2.8859 0.0000 6.5916 -2.6458 2.3783 3.5833 8 Cl :pz -0.1273 0.0000 0.0300 -0.1620 -0.0124 1.4593 9 Cl :pz -1.2960 -0.0000 0.6256 -0.0592 0.1004 6.1536 10 Cl :pz 1.0950 -0.0000 -1.8326 0.8189 -0.7227 -2.7353 11 Cl :dxx -0.0157 -0.5000 -0.3374 0.2281 -1.1866 0.3184 12 Cl :dyy -0.0157 0.5000 -0.3374 0.2281 -1.1866 0.3184 13 Cl :dzz -0.3997 -0.0000 0.0334 -0.5610 -1.1297 -1.1714 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0005 -0.0389 0.1688 -0.2095 1.6977 2 Cl :px -1.0000 0.0041 0.1609 0.0771 -0.2545 3 Cl :px 0.0012 -0.9737 1.6122 0.6254 -1.2980 4 Cl :px 0.0004 -0.0061 -1.9665 -0.5429 0.4858 5 Cl :dxz 0.0007 0.0220 -0.1263 0.8323 1.1896 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0005 -0.0389 0.1688 -0.2095 1.6977 2 Cl :py -1.0000 0.0041 0.1609 0.0771 -0.2545 3 Cl :py 0.0012 -0.9737 1.6122 0.6254 -1.2980 4 Cl :py 0.0004 -0.0061 -1.9665 -0.5429 0.4858 5 Cl :dyz 0.0007 0.0220 -0.1263 0.8323 1.1896 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:24:59 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8165 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5841 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0649 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0377 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0377 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -459.6393818582771473 Iter. 1: Coupled cluster CC2 energy : -459.6393798112100058 Iter. 2: Coupled cluster CC2 energy : -459.6396623375304102 Iter. 3: Coupled cluster CC2 energy : -459.6396790020631897 Iter. 4: Coupled cluster CC2 energy : -459.6396772198927465 Iter. 5: Coupled cluster CC2 energy : -459.6396772659496719 Iter. 6: Coupled cluster CC2 energy : -459.6396772679321430 CC2 energy converged to within 0.10D-07 is -459.639677267932 Final 2-norm of the CC vector function: 2.10432619D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.4960425381 Total MP2 energy: -459.6393818583 Total CC2 energy: -459.6396772679 +--------------------------------------------+ ! 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: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6160680776 16.7640651603 2 0.8239664656 22.4212680717 3 0.8478015341 23.0698532786 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.023609190285470 @@ 1 2 -458.815710802328681 @@ 1 3 -458.791875733818017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0610 % Double Excitation Contribution : 2.9390 % ||T1||/||T2|| : 5.7468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981908 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.068743 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | 0.034782 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.047439 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.051472 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | 0.034782 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.047439 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.051472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197039 Printed all double excitations greater than 0.034287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8747 % Double Excitation Contribution : 2.1253 % ||T1||/||T2|| : 6.7862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.899199 | | 2 2 | 1 1 | 17 | | 0.230634 | | 3 3 | 1 1 | 20 | | 0.230637 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.052450 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.033779 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.033779 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.030818 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.030818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.197863 Printed all double excitations greater than 0.029157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7692 % Double Excitation Contribution : 1.2308 % ||T1||/||T2|| : 8.9580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.700061 | | 3 3 | 1 1 | 20 | | -0.700062 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.025065 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.025064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022188 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6007674573 16.3477141003 2 0.7302027971 19.8698288639 3 0.7738345014 21.0571079333 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.038909810672067 @@ 1 2 -458.909474470801001 @@ 1 3 -458.865842766503874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1401 % Double Excitation Contribution (+/-): 0.2141 % / 0.6458 % ||T1||/||T2|| : 10.7374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.029435 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.020004 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.023330 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.024879 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.020004 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.023330 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.024879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018546 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6317 % Double Excitation Contribution (+/-): 0.0842 % / 0.2841 % ||T1||/||T2|| : 16.4476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.848725 | | 2 2 | 1 1 | 17 | | -0.325962 | | 3 3 | 1 1 | 20 | | -0.325959 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.012673 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.014870 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.014870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199631 Printed all double excitations greater than 0.012137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6704 % Double Excitation Contribution (+/-): 0.0913 % / 0.2384 % ||T1||/||T2|| : 17.3883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.448031 | | 1 1 | 3 2 | 11 | | 0.213465 | | 2 2 | 1 1 | 17 | | 0.606508 | | 3 3 | 1 1 | 20 | | 0.606510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.002626 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.004214 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.007349 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.005077 | | 1 1 1 1 | 5 2 2 1 | 13 2 | (+) 80 | -0.002921 | | 1 1 1 1 | 5 2 2 1 | 13 2 | (-) 80 | -0.002533 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.002694 | | 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002353 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.002568 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.003678 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.006618 | | 1 1 1 1 | 5 3 2 2 | 13 11 | (-) 89 | 0.002984 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003421 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.004498 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.002559 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006292 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.006229 | | 2 1 2 1 | 1 3 1 1 | 17 3 | (+) 139 | 0.002298 | | 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.002692 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003814 | | 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.002427 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.002899 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005318 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.003695 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.004495 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.006797 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.004565 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.008532 | | 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002995 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003483 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.004833 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.004003 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004458 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003075 | | 2 1 2 1 | 1 5 1 2 | 17 13 | (-) 149 | -0.002362 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.005681 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004597 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003443 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.004498 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.002559 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006292 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.006229 | | 3 1 3 1 | 1 3 1 1 | 20 3 | (+) 193 | 0.002298 | | 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.002692 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003814 | | 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.002427 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.002899 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005318 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.003695 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.004495 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.006797 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.004565 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.008532 | | 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002995 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003483 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.004833 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.004003 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004458 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003075 | | 3 1 3 1 | 1 5 1 2 | 20 13 | (-) 203 | -0.002362 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.005681 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004597 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003443 | | 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.002590 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.008578 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.002938 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.002938 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005576 | | 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.002590 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.002614 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.003125 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006484 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.003271 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.007069 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.006143 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.003115 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.009587 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.003754 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.003747 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.004881 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.002732 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.007610 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.002638 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.003982 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.006484 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.003892 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003508 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003814 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.009587 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004458 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.007610 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003075 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003508 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.002768 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.003268 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.005059 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003362 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.003268 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.005059 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.008683 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003362 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.002614 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.003126 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006485 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.003271 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.007070 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003814 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.009587 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004458 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.007610 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003075 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003508 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.006143 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.003116 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.009587 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.003754 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.003747 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.004881 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.002732 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.007610 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.002638 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.003982 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.006483 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.003892 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003508 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.003268 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.005058 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003362 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.002765 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.003268 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.005058 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003362 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.002568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199670 Printed all double excitations greater than 0.002297 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4256515682 11.5825683625 2 0.6352769379 17.2867648374 3 0.8765596897 23.8524024987 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.214025699709566 @@ 2 2 -459.004400330015301 @@ 2 3 -458.763117578258516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0110 % Double Excitation Contribution : 1.9890 % ||T1||/||T2|| : 7.0197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.987737 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.046900 | | 2 1 1 1 | 3 3 1 2 | 3 11 | 153 | -0.028470 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.028556 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.030037 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.036277 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.058655 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.032353 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.028556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5750 % Double Excitation Contribution : 1.4250 % ||T1||/||T2|| : 8.3172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.978320 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.038768 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.028876 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.028038 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.028078 | | 4 1 3 1 | 1 6 1 1 | 15 6 | 90 | 0.024272 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.028038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0363 % Double Excitation Contribution : 1.9637 % ||T1||/||T2|| : 7.0656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.976134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.037623 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.028377 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.034049 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.034202 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.029215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028027 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4115749110 11.1995230333 2 0.5816013693 15.8261783175 3 0.8449884175 22.9933044811 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.228102356973523 @@ 2 2 -459.058075898616153 @@ 2 3 -458.794688850447812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3814 % Double Excitation Contribution (+/-): 0.1727 % / 0.4459 % ||T1||/||T2|| : 12.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.991439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019428 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.023173 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018060 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.017837 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.025700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6768 % Double Excitation Contribution (+/-): 0.0678 % / 0.2554 % ||T1||/||T2|| : 17.5611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.014489 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.013473 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.011572 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.013473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199677 Printed all double excitations greater than 0.011370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4954 % Double Excitation Contribution (+/-): 0.1196 % / 0.3850 % ||T1||/||T2|| : 14.0418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.966585 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.019604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014207 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4256515682 11.5825683625 2 0.6352769379 17.2867648374 3 0.8765596897 23.8524024987 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.214025699709566 @@ 3 2 -459.004400330015301 @@ 3 3 -458.763117578258516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0110 % Double Excitation Contribution : 1.9890 % ||T1||/||T2|| : 7.0197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.987737 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.030037 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.046900 | | 4 1 2 1 | 1 4 1 2 | 7 12 | 172 | -0.028470 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.028556 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.036277 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.058655 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.032353 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.028556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5750 % Double Excitation Contribution : 1.4250 % ||T1||/||T2|| : 8.3172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.978320 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.028078 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.028876 | | 1 1 3 1 | 8 6 1 1 | 15 6 | 90 | 0.024272 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.028038 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.038768 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.028038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0363 % Double Excitation Contribution : 1.9637 % ||T1||/||T2|| : 7.0656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.976134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.028377 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.037623 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.034049 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.034202 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.029215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198027 Printed all double excitations greater than 0.028027 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4115749110 11.1995230333 2 0.5816013693 15.8261783175 3 0.8449884175 22.9933044811 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.228102356973523 @@ 3 2 -459.058075898616153 @@ 3 3 -458.794688850447812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3814 % Double Excitation Contribution (+/-): 0.1727 % / 0.4459 % ||T1||/||T2|| : 12.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.991439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.023173 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.017837 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.025700 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018060 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6768 % Double Excitation Contribution (+/-): 0.0678 % / 0.2554 % ||T1||/||T2|| : 17.5611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.014489 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.011572 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.013473 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.013473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199677 Printed all double excitations greater than 0.011370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4954 % Double Excitation Contribution (+/-): 0.1196 % / 0.3850 % ||T1||/||T2|| : 14.0418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.966585 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.019604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014207 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8471929217 23.0532920936 2 0.8478014045 23.0698497522 3 0.9421270011 25.6365798003 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.792484346184779 @@ 4 2 -458.791875863409416 @@ 4 3 -458.697550266876419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6361 % Double Excitation Contribution : 1.3639 % ||T1||/||T2|| : 8.5040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.697647 | | 3 2 | 1 1 | 3 | | -0.697639 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.025005 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.025005 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.025005 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.025005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6133 % Double Excitation Contribution : 1.3867 % ||T1||/||T2|| : 8.4330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699435 | | 3 2 | 1 1 | 3 | | 0.699583 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.025046 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.025041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6706 % Double Excitation Contribution : 1.3294 % ||T1||/||T2|| : 8.6152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.698064 | | 3 2 | 2 1 | 4 | | -0.698056 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.026017 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.026017 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.026016 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.026017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023060 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8100211705 22.0417972899 2 0.8495488024 23.1173988682 3 0.8999285072 24.4883003712 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.829656097387556 @@ 4 2 -458.790128465495286 @@ 4 3 -458.739748760720772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6440 % Double Excitation Contribution (+/-): 0.0864 % / 0.2697 % ||T1||/||T2|| : 16.7298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700143 | | 3 2 | 1 1 | 3 | | 0.700142 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.002769 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.008371 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.002769 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.003252 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004818 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.003252 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.007642 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004818 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.008371 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.007642 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.003146 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.005611 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.007168 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.003757 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.006858 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004859 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005325 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011874 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.002532 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.004250 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.002799 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.006540 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.002529 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004939 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.007555 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.003448 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003165 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.004539 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (+) 75 | -0.002555 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005325 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.011874 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.002532 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004939 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.007555 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (+) 95 | -0.002555 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003146 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005611 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007168 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004250 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.003757 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.002799 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.003448 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.006858 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.006540 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003165 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.004859 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.004538 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.002529 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.005703 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.005153 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.002618 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011262 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.008701 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003279 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004126 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004588 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.005155 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.002618 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.008701 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.005702 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.005803 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003218 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003279 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.005803 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.007064 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.008552 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004126 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003218 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008887 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.008552 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004588 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.002853 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.003242 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003662 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005243 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.007039 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.005381 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.005057 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.005408 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003460 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.007653 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.002870 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004596 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.005630 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | -0.002608 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003255 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.002853 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003590 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003662 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005243 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.007039 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.002793 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005381 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.005057 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.005408 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003248 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.004281 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005127 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.004682 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003460 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003590 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.002793 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.004281 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.003241 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.007653 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005127 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003248 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004596 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002870 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005629 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | -0.002608 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.004682 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199644 Printed all double excitations greater than 0.002387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5914 % Double Excitation Contribution (+/-): 0.0852 % / 0.3234 % ||T1||/||T2|| : 15.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701296 | | 3 2 | 1 1 | 3 | | -0.701296 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.010311 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003967 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.008377 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003967 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.003381 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | -0.003538 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005365 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.003381 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.007636 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005365 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.008377 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.007636 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.003262 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005775 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007402 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.003813 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007087 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.005004 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005425 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.007087 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.004439 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.002865 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.006725 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.002578 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.006725 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003623 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003171 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.004614 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.003171 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005425 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.007087 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.006725 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.003171 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003262 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005776 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007402 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004439 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.003813 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.002865 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.003623 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007087 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.006725 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003171 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.005004 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.004614 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.002578 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.005808 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.005888 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010795 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.007694 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.005438 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.006084 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.005808 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003668 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004982 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004516 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.009061 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007693 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.006084 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.005808 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.005808 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.006403 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004395 | | 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.004607 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003668 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.004311 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003668 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003668 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.009061 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.004516 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004982 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | -0.006579 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.006403 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.003712 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.004311 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.004516 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.002973 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004516 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.007151 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.005526 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.002877 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.004158 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003768 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005425 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.007151 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.005507 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.005154 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.005526 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.007151 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | -0.003529 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010725 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.002913 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.004730 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.005753 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | 0.002747 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003454 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003336 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.002877 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.005526 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.003746 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003768 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.005425 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.007151 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | 0.002867 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.005507 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.005154 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.005526 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.003008 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003831 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005220 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.002753 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006440 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003529 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003746 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.002867 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003831 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004159 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010725 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005220 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003008 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004730 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.002753 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002913 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005753 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | -0.002747 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006440 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003454 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199591 Printed all double excitations greater than 0.002557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7256 % Double Excitation Contribution (+/-): 0.0568 % / 0.2177 % ||T1||/||T2|| : 19.0633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.696331 | | 3 2 | 2 1 | 4 | | 0.696320 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.012235 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.012236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199725 Printed all double excitations greater than 0.010477 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -459.6396772679321430 Iter. 1: Coupled cluster CCSD energy : -459.6520254946471482 Iter. 2: Coupled cluster CCSD energy : -459.6542891831986708 Iter. 3: Coupled cluster CCSD energy : -459.6543766092073611 Iter. 4: Coupled cluster CCSD energy : -459.6543682085100500 Iter. 5: Coupled cluster CCSD energy : -459.6543676842431978 Iter. 6: Coupled cluster CCSD energy : -459.6543682555155215 Iter. 7: Coupled cluster CCSD energy : -459.6543682111347380 Iter. 8: Coupled cluster CCSD energy : -459.6543682107536029 CCSD energy converged to within 0.10D-07 is -459.654368210754 Final 2-norm of the CC vector function: 4.32057729D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.4960425381 Total RSTAR energy: -459.6396772679 Total CCSD energy: -459.6543682108 +--------------------------------------------+ ! 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: 551 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 0.6061384696 16.4938667816 2 0.8133865961 22.1333751764 3 0.8429747873 22.9385108164 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.048229741120224 @@ 1 2 -458.840981614701718 @@ 1 3 -458.811393423456877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1801 % Double Excitation Contribution : 4.8199 % ||T1||/||T2|| : 4.4438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.972662 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.086265 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.051080 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.067203 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.051080 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.067203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195121 Printed all double excitations greater than 0.043908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7912 % Double Excitation Contribution : 4.2088 % ||T1||/||T2|| : 4.7707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.891141 | | 2 2 | 1 1 | 17 | | 0.226263 | | 3 3 | 1 1 | 20 | | 0.226263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.076819 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.041826 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.041826 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.046908 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.045188 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.045188 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.046908 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.045188 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.045188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5896 % Double Excitation Contribution : 2.4104 % ||T1||/||T2|| : 6.3629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.696546 | | 3 3 | 1 1 | 20 | | -0.696546 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 1 | 17 1 | 137 | 0.007479 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.007053 | | 2 1 2 1 | 1 2 1 2 | 17 10 | 146 | 0.009838 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | 0.006236 | | 2 1 2 1 | 1 3 1 2 | 17 11 | 147 | -0.013016 | | 3 1 3 1 | 1 1 1 1 | 20 1 | 191 | -0.007479 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.007053 | | 3 1 3 1 | 1 2 1 2 | 20 10 | 200 | -0.009838 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.006236 | | 3 1 3 1 | 1 3 1 2 | 20 11 | 201 | 0.013016 | | 2 2 2 2 | 1 1 1 1 | 17 17 | 153 | -0.025919 | | 2 2 2 2 | 2 1 1 1 | 18 17 | 170 | -0.016839 | | 2 2 2 2 | 2 2 1 1 | 18 18 | 171 | 0.016813 | | 3 3 3 3 | 1 1 1 1 | 20 20 | 210 | 0.025919 | | 3 3 3 3 | 2 1 1 1 | 21 20 | 230 | 0.016839 | | 3 3 3 3 | 2 2 1 1 | 21 21 | 231 | -0.016813 | | 2 2 1 1 | 1 1 1 1 | 1 1 | 254 | -0.011874 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 255 | 0.010161 | | 2 2 1 1 | 2 1 2 1 | 5 1 | 264 | 0.019273 | | 2 2 1 1 | 1 2 2 1 | 4 2 | 261 | 0.010038 | | 2 2 1 1 | 2 1 2 2 | 5 4 | 267 | -0.020598 | | 2 2 1 1 | 3 1 2 2 | 6 4 | 272 | -0.007299 | | 1 2 2 1 | 2 1 1 1 | 8 1 | 282 | -0.014572 | | 1 2 2 1 | 4 1 1 1 | 10 1 | 299 | 0.016815 | | 1 2 2 1 | 1 1 1 2 | 7 4 | 278 | -0.007134 | | 1 2 2 1 | 2 1 1 2 | 8 4 | 285 | 0.011267 | | 1 2 2 1 | 4 1 1 2 | 10 4 | 302 | -0.017091 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.012671 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.006593 | | 1 2 2 1 | 3 2 1 2 | 9 5 | 294 | 0.008949 | | 1 2 2 1 | 4 2 1 2 | 10 5 | 303 | 0.008056 | | 1 2 2 1 | 5 2 1 2 | 11 5 | 313 | 0.009722 | | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.029505 | | 4 2 3 1 | 1 1 1 2 | 15 4 | 362 | 0.020239 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.010824 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.030115 | | 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.026643 | | 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | 0.029043 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.018648 | | 1 1 2 2 | 5 2 1 1 | 11 8 | 316 | -0.018981 | | 1 1 2 2 | 5 3 1 1 | 11 9 | 317 | -0.013707 | | 1 1 2 2 | 4 4 1 1 | 10 10 | 308 | 0.013325 | | 1 1 2 2 | 5 4 1 1 | 11 10 | 318 | 0.024340 | | 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.012519 | | 4 1 3 2 | 1 3 1 1 | 15 9 | 367 | -0.008215 | | 4 1 3 2 | 1 5 1 1 | 15 11 | 369 | -0.009376 | | 4 4 3 3 | 1 1 1 1 | 15 15 | 373 | -0.013128 | | 3 3 1 1 | 1 1 1 1 | 1 1 | 374 | 0.011874 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 375 | -0.010161 | | 3 3 1 1 | 2 1 2 1 | 5 1 | 384 | -0.019273 | | 3 3 1 1 | 1 2 2 1 | 4 2 | 381 | -0.010038 | | 3 3 1 1 | 2 1 2 2 | 5 4 | 387 | 0.020598 | | 3 3 1 1 | 3 1 2 2 | 6 4 | 392 | 0.007299 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.029505 | | 4 3 2 1 | 1 1 1 2 | 7 4 | 398 | -0.020239 | | 1 3 3 1 | 2 1 1 1 | 9 1 | 410 | 0.014572 | | 1 3 3 1 | 4 1 1 1 | 11 1 | 429 | 0.016815 | | 1 3 3 1 | 1 1 1 2 | 8 4 | 405 | 0.007134 | | 1 3 3 1 | 2 1 1 2 | 9 4 | 413 | -0.011267 | | 1 3 3 1 | 4 1 1 2 | 11 4 | 432 | -0.017091 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.012671 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.006593 | | 1 3 3 1 | 3 2 1 2 | 10 5 | 423 | -0.008949 | | 1 3 3 1 | 4 2 1 2 | 11 5 | 433 | 0.008056 | | 1 3 3 1 | 5 2 1 2 | 12 5 | 444 | -0.009722 | | 4 4 2 2 | 1 1 1 1 | 7 7 | 401 | 0.013128 | | 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.012519 | | 1 4 3 2 | 3 1 1 1 | 10 7 | 425 | 0.008215 | | 1 4 3 2 | 5 1 1 1 | 12 7 | 446 | 0.009376 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.010824 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.030115 | | 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.026643 | | 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | 0.029043 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.018648 | | 1 1 3 3 | 5 2 1 1 | 12 9 | 448 | 0.018981 | | 1 1 3 3 | 5 3 1 1 | 12 10 | 449 | 0.013707 | | 1 1 3 3 | 4 4 1 1 | 11 11 | 439 | -0.013325 | | 1 1 3 3 | 5 4 1 1 | 12 11 | 450 | 0.024340 | | 3 4 2 1 | 1 1 1 1 | 3 1 | 497 | 0.021331 | | 3 4 2 1 | 1 1 1 2 | 3 2 | 498 | -0.017980 | | 2 4 3 1 | 1 1 1 1 | 6 1 | 509 | -0.021331 | | 2 4 3 1 | 1 1 1 2 | 6 2 | 510 | 0.017980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.197575 Printed all double excitations greater than 0.006210 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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 0.5921068248 16.1120463035 2 0.7253544921 19.7378997734 3 0.7707376611 20.9728386204 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.062261385932629 @@ 1 2 -458.929013718636043 @@ 1 3 -458.883630549687666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6916 % Double Excitation Contribution (+/-): 0.2217 % / 1.0867 % ||T1||/||T2|| : 8.6852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.037199 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.026366 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.033094 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.026366 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.033094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3259 % Double Excitation Contribution (+/-): 0.1028 % / 0.5713 % ||T1||/||T2|| : 12.1389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.871452 | | 2 2 | 1 1 | 17 | | -0.294144 | | 3 3 | 1 1 | 20 | | -0.294143 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019066 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.019332 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.017577 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.019332 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.017577 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.016643 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.016643 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.016643 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.016643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4719 % Double Excitation Contribution (+/-): 0.1110 % / 0.4171 % ||T1||/||T2|| : 13.7239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.403087 | | 2 2 | 1 1 | 17 | | 0.623944 | | 3 3 | 1 1 | 20 | | 0.623945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005343 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.003244 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.009219 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.006597 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.003006 | | 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.002956 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003434 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.010014 | | 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003004 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003200 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005534 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003258 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.005810 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.006368 | | 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003357 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003951 | | 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003040 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.003100 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005619 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.005396 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.008700 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006086 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.011406 | | 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.002921 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.004300 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.006549 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.005954 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004359 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003750 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006220 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004597 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003221 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005534 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003258 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.005810 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.006368 | | 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003357 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003951 | | 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003040 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.003100 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005619 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.005396 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.008700 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006086 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.011406 | | 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.002921 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.004300 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.006549 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.005954 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004359 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003750 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006220 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004597 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003221 | | 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003647 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011861 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.004022 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.004022 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006329 | | 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003647 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003221 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007612 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004994 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.009326 | | 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003098 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008335 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004908 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.012204 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005323 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005571 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.007529 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.004810 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.010285 | | 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.002921 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004346 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.005950 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.010066 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005214 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003962 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003951 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.012204 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004359 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.010285 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003750 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003962 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003910 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.004085 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.007542 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004006 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.004085 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.007542 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010815 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004006 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003221 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007612 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004994 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.009326 | | 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003098 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003951 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.012204 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004359 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.010285 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003750 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003962 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008335 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004908 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.012204 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005323 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005571 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.007529 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.004810 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.010285 | | 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.002921 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004346 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.005950 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.010066 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005214 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003962 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.004085 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.007542 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004006 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003910 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.004085 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.007542 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004006 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.002907 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.4224568669 11.4956361186 2 0.6317640772 17.1911750352 3 0.8673225360 23.6010467616 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.231911343808292 @@ 2 2 -459.022604133535083 @@ 2 3 -458.787045674733463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1484 % Double Excitation Contribution : 2.8516 % ||T1||/||T2|| : 5.8368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.983313 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.051933 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.033933 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.038969 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.036500 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.072515 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.037839 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.033933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5417 % Double Excitation Contribution : 2.4583 % ||T1||/||T2|| : 6.2990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.053570 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.041512 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033186 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.041107 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197526 Printed all double excitations greater than 0.031358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1834 % Double Excitation Contribution : 3.8166 % ||T1||/||T2|| : 5.0201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.967528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.054820 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.051028 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.049078 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196146 Printed all double excitations greater than 0.039072 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.4089647503 11.1284969490 2 0.5795381457 15.7700351472 3 0.8374173386 22.7872849445 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.245403460444322 @@ 2 2 -459.074830065046001 @@ 2 3 -458.816950872160703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1900 % Double Excitation Contribution (+/-): 0.1733 % / 0.6367 % ||T1||/||T2|| : 11.0662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.990482 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019273 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.026627 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.018498 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4920 % Double Excitation Contribution (+/-): 0.0707 % / 0.4373 % ||T1||/||T2|| : 13.9944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973220 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.019524 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017191 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.014601 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.014472 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0779 % Double Excitation Contribution (+/-): 0.1366 % / 0.7855 % ||T1||/||T2|| : 10.3656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.966520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.030777 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | -0.021271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019205 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.4224568669 11.4956361186 2 0.6317640772 17.1911750352 3 0.8673225360 23.6010467616 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.231911343808292 @@ 3 2 -459.022604133535083 @@ 3 3 -458.787045674733520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1484 % Double Excitation Contribution : 2.8516 % ||T1||/||T2|| : 5.8368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.983313 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.038969 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.051933 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.033933 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.036500 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.072515 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.037839 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.033933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5417 % Double Excitation Contribution : 2.4583 % ||T1||/||T2|| : 6.2990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.041107 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.041512 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033186 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.053570 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197526 Printed all double excitations greater than 0.031358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1834 % Double Excitation Contribution : 3.8166 % ||T1||/||T2|| : 5.0201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.967528 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.054820 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.051028 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.049078 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196146 Printed all double excitations greater than 0.039072 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.4089647503 11.1284969490 2 0.5795381457 15.7700351472 3 0.8374173386 22.7872849445 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.245403460444322 @@ 3 2 -459.074830065046001 @@ 3 3 -458.816950872160703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1900 % Double Excitation Contribution (+/-): 0.1733 % / 0.6367 % ||T1||/||T2|| : 11.0662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.990482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.026627 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.018498 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031133 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199188 Printed all double excitations greater than 0.018000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4920 % Double Excitation Contribution (+/-): 0.0707 % / 0.4373 % ||T1||/||T2|| : 13.9944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973220 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.019524 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.014472 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.014601 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017191 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0779 % Double Excitation Contribution (+/-): 0.1366 % / 0.7855 % ||T1||/||T2|| : 10.3656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.966520 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.030777 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | -0.021271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019205 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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 0.8413495352 22.8942854569 2 0.8429746832 22.9385079833 3 0.9364783148 25.4828712297 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.813018675564535 @@ 4 2 -458.811393527574694 @@ 4 3 -458.717889895904364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2899 % Double Excitation Contribution : 2.7101 % ||T1||/||T2|| : 5.9916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693834 | | 3 2 | 1 1 | 3 | | -0.693836 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007233 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020492 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007232 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010388 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010388 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.022657 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007678 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020492 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.022657 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007678 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014617 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015464 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007071 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030656 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030656 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.011819 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021300 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021300 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.007138 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008722 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010852 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030656 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021300 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014617 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015464 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011819 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.007138 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007071 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008722 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030656 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021300 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010852 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029894 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.014440 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029893 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.018291 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025177 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.014440 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029893 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029893 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.018291 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007184 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018291 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.018291 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025177 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007184 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025177 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025177 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.021793 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.018807 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007778 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.021793 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012119 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018807 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.021793 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022232 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007425 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.006969 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.006602 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.013980 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.018807 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.021793 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010521 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012119 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.018807 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012072 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022232 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008069 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.013980 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010521 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022232 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007778 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022232 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012072 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.006969 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008069 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007425 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.006602 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.013980 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.013980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.006585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2636 % Double Excitation Contribution : 2.7364 % ||T1||/||T2|| : 5.9619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695384 | | 3 2 | 1 1 | 3 | | 0.695379 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.023708 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.010144 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019240 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.010144 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010021 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.010021 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.020563 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007286 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019241 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.020563 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007286 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.007123 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.012649 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014547 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.029456 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.016787 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.011248 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.020205 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.017062 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.008934 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.009706 | | 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | -0.008043 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.016787 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.017062 | | 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.008043 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007123 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.012649 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014548 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011248 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008934 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.029456 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.020205 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.009706 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.028996 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.021619 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.030063 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.026601 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.012498 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.018617 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.024300 | | 1 1 3 2 | 8 1 1 1 | 15 7 | 105 | 0.026605 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.030063 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.026601 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.012498 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.028997 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.018949 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018617 | | 1 1 3 2 | 2 4 1 1 | 9 10 | 144 | -0.012348 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.008201 | | 1 1 3 2 | 4 4 1 1 | 11 10 | 146 | -0.013685 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.008201 | | 1 1 3 2 | 3 5 1 1 | 10 11 | 160 | 0.026212 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.009361 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.018949 | | 1 1 3 2 | 2 6 1 1 | 9 12 | 174 | -0.013685 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.009361 | | 1 1 3 2 | 4 6 1 1 | 11 12 | 176 | 0.008271 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.024300 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008884 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.021295 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012994 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.017950 | | 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.007467 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.031736 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.007041 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.015052 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021295 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.009822 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.012994 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.017950 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011022 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.020014 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.008297 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.018518 | | 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | 0.007467 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009822 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.020014 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008884 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.031737 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.011022 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008297 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007041 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.018518 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.006617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4431 % Double Excitation Contribution : 2.5569 % ||T1||/||T2|| : 6.1733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694898 | | 3 2 | 2 1 | 4 | | -0.694898 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.032586 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.032586 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.032586 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.032586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031981 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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 0.8065920072 21.9484850098 2 0.8424554601 22.9243792044 3 0.8965376718 24.3960310455 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.847776203508431 @@ 4 2 -458.811912750661065 @@ 4 3 -458.757830538974929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3958 % Double Excitation Contribution (+/-): 0.0931 % / 0.5112 % ||T1||/||T2|| : 12.8258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699828 | | 3 2 | 1 1 | 3 | | 0.699828 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003398 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009692 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003398 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005049 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004614 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005049 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010527 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003706 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004614 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009692 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010527 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003706 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004000 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003412 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006938 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009281 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005822 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007581 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006520 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005178 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.014970 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003426 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006313 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.004578 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007719 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004221 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004600 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010632 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004324 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003916 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005128 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005178 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.014970 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003426 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004600 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010632 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004000 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003412 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006938 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009281 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006313 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005822 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.004577 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004324 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007581 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007719 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003916 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006520 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005128 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004221 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.006964 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.007407 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003599 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012089 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.014720 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003816 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004698 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004975 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007407 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003599 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.014720 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006964 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009306 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003785 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003816 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009306 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008246 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012415 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004698 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003785 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009266 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012415 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004975 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004750 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003920 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004410 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011081 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006029 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.006878 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009429 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003628 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003182 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.011797 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004375 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004615 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006424 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003418 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003777 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.003157 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004290 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003920 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004410 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011081 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005015 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006029 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.006878 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009429 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003822 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003609 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005706 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005404 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003686 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006856 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003628 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003182 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004290 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005015 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005706 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004750 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.011797 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005404 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003822 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003609 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004615 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003686 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004375 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006424 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003418 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006856 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003777 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.003109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1558 % Double Excitation Contribution (+/-): 0.1239 % / 0.7203 % ||T1||/||T2|| : 10.8375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700988 | | 3 2 | 1 1 | 3 | | -0.700988 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.012446 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.005242 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.010304 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.005242 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005331 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005614 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.005331 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.011115 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.003800 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005614 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.010304 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011115 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003800 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.003934 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.007216 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.010573 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.006335 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.008852 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006941 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004994 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.008852 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.007574 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005109 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008870 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.004499 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.008870 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.004861 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005491 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.004994 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.008852 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.008870 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003934 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007216 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.010573 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.007574 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.006335 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.005109 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004861 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.008852 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.008870 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006941 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005491 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004499 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.007764 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.014318 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.018353 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.016773 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.007615 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.015106 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.007764 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.004778 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005045 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.005759 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.012883 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.016773 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.015106 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.007764 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007764 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.010241 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.005669 | | 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.007018 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.004778 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.007411 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004778 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.004778 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.012883 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.005759 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.005045 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | -0.009106 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.010241 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.004636 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.007411 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.005759 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.004138 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005759 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.011288 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.009562 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.005216 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.004380 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004994 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011288 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006211 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007132 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009562 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.011288 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | 0.004318 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.016790 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.004337 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.005071 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.006484 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.004068 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.004409 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.009563 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.005304 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.004380 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004994 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011288 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | 0.005049 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006211 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.007132 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009563 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | 0.003815 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003885 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005757 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.003750 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.009117 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.004318 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.005304 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005049 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003885 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.005216 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.016790 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005757 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003815 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.005071 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003750 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004337 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006484 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.009117 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.004068 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.004409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.003675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4888 % Double Excitation Contribution (+/-): 0.0647 % / 0.4465 % ||T1||/||T2|| : 13.9511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.696746 | | 3 2 | 2 1 | 4 | | 0.696746 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.016802 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.016802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014299 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -459.6543682107536029 Iter. 1: Coupled cluster CC3 energy : -459.6562118253340259 Iter. 2: Coupled cluster CC3 energy : -459.6563378500725321 Iter. 3: Coupled cluster CC3 energy : -459.6563526035205314 Iter. 4: Coupled cluster CC3 energy : -459.6563527866322261 Iter. 5: Coupled cluster CC3 energy : -459.6563528965295973 Iter. 6: Coupled cluster CC3 energy : -459.6563528829397001 Iter. 7: Coupled cluster CC3 energy : -459.6563528783774473 CC3 energy converged to within 0.10D-07 is -459.656352878377 Final 2-norm of the CC vector function: 1.58447049D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.4960425381 Total RSTAR energy: -459.6543682108 Total CC3 energy: -459.6563528784 +--------------------------------------------+ ! 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: 551 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= 0.842975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6049931152 16.4627001011 2 0.8121100540 22.0986387009 3 0.8408077869 22.8795437368 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.051359763212190 @@ 1 2 -458.844242824351454 @@ 1 3 -458.815545091451270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5792 % Double Excitation Contribution : 5.4208 % ||T1||/||T2|| : 4.1770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.091583 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.055665 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.071479 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.055665 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.071479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194504 Printed all double excitations greater than 0.046565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4704 % Double Excitation Contribution : 4.5296 % ||T1||/||T2|| : 4.5910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.888041 | | 2 2 | 1 1 | 17 | | 0.229471 | | 3 3 | 1 1 | 20 | | 0.229471 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.080038 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043357 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043357 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.048597 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.046764 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.046764 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.048597 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.046764 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.046764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.042566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2894 % Double Excitation Contribution : 2.7106 % ||T1||/||T2|| : 5.9910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.695387 | | 3 3 | 1 1 | 20 | | -0.695387 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.038305 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.038305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.032928 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= 0.840808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604993 16.462708 2 0.812111 22.098667 3 0.840810 22.879592 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.815543315047307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5792 % Double Excitation Contribution : 5.4208 % ||T1||/||T2|| : 4.1770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.091583 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.055665 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.071479 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.055665 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.071479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194504 Printed all double excitations greater than 0.046565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4704 % Double Excitation Contribution : 4.5296 % ||T1||/||T2|| : 4.5910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.888041 | | 2 2 | 1 1 | 17 | | 0.229471 | | 3 3 | 1 1 | 20 | | 0.229471 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.080038 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043357 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043357 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.048597 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.046764 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.046764 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.048597 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.046764 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.046764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.042566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2894 % Double Excitation Contribution : 2.7106 % ||T1||/||T2|| : 5.9910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.695387 | | 3 3 | 1 1 | 20 | | -0.695387 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.038305 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.038305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.032928 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= 0.812111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605011 16.463174 2 0.812129 22.099147 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.844224141318477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5852 % Double Excitation Contribution : 5.4148 % ||T1||/||T2|| : 4.1795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969601 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.091530 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.055613 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.071442 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.055613 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.071442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194510 Printed all double excitations greater than 0.046539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4733 % Double Excitation Contribution : 4.5267 % ||T1||/||T2|| : 4.5925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.888064 | | 2 2 | 1 1 | 17 | | 0.229460 | | 3 3 | 1 1 | 20 | | 0.229460 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.080014 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043340 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043340 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.048581 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.046749 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.046749 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.048581 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.046749 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.046749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195421 Printed all double excitations greater than 0.042552 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605107 16.465809 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.051245503408268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6277 % Double Excitation Contribution : 5.3723 % ||T1||/||T2|| : 4.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.091203 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.055273 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.071164 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.055273 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.071164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046357 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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= 0.770738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5912045612 16.0874944621 2 0.7242720035 19.7084437608 3 0.7694031922 20.9365258761 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.065148317155035 @@ 1 2 -458.932080874838164 @@ 1 3 -458.886949686148000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5338 % Double Excitation Contribution (+/-): 0.2482 % / 1.2180 % ||T1||/||T2|| : 8.1977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.039559 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.028566 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035161 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.028566 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2885 % Double Excitation Contribution (+/-): 0.1073 % / 0.6042 % ||T1||/||T2|| : 11.8127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.867488 | | 2 2 | 1 1 | 17 | | -0.300065 | | 3 3 | 1 1 | 20 | | -0.300065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019679 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.019777 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018122 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.019777 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018122 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.017067 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.017067 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.017067 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.017067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4388 % Double Excitation Contribution (+/-): 0.1158 % / 0.4454 % ||T1||/||T2|| : 13.3112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.407178 | | 2 2 | 1 1 | 17 | | 0.622728 | | 3 3 | 1 1 | 20 | | 0.622728 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005562 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.003381 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.009537 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.006833 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.003038 | | 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.003037 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003514 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.003123 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.010419 | | 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003036 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003276 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005690 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003399 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006006 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.006590 | | 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003431 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003865 | | 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003073 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.003422 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005839 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.005654 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.009012 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006385 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.012011 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.004356 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.006825 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006182 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004306 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003814 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006371 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004623 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003349 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005690 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003399 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006006 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.006590 | | 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003431 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003865 | | 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003073 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.003422 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005839 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.005654 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.009012 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006385 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.012011 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.004356 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.006825 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006182 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004306 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003814 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006371 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004623 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003349 | | 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003614 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012082 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.004080 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.004080 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006568 | | 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003614 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003290 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007757 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.005139 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.009558 | | 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003086 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008524 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004998 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.012392 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005469 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005807 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.007999 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.004919 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.010475 | | 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003003 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004326 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.006507 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.010475 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005445 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003996 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003865 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.012392 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004306 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.010475 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003814 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003996 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.004282 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.004500 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.007886 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004227 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.004500 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.007886 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010968 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004227 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003290 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007757 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.005139 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.009558 | | 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003086 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003865 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.012392 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004306 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.010475 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003813 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003996 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008524 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004998 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.012392 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005469 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005807 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.007999 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.004919 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.010475 | | 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003003 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004326 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.006507 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.010475 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005445 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003996 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.004500 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.007886 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004227 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.004282 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.004500 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.007886 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004227 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.002997 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= 0.769403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591204 16.087471 2 0.724272 19.708453 3 0.769404 20.936539 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 -458.886949193941234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5338 % Double Excitation Contribution (+/-): 0.2482 % / 1.2180 % ||T1||/||T2|| : 8.1977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.039559 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.028566 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035161 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.028566 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2885 % Double Excitation Contribution (+/-): 0.1073 % / 0.6042 % ||T1||/||T2|| : 11.8127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.867491 | | 2 2 | 1 1 | 17 | | -0.300062 | | 3 3 | 1 1 | 20 | | -0.300062 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019679 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.019777 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018122 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.019777 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018122 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.017067 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.017067 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.017067 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.017067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4388 % Double Excitation Contribution (+/-): 0.1158 % / 0.4454 % ||T1||/||T2|| : 13.3112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.407176 | | 2 2 | 1 1 | 17 | | 0.622729 | | 3 3 | 1 1 | 20 | | 0.622729 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005562 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.003381 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.009537 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.006833 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.003038 | | 1 1 1 1 | 3 3 2 1 | 11 3 | (-) 58 | 0.003037 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003514 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.003123 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.010419 | | 1 1 1 1 | 6 2 2 2 | 14 10 | (-) 101 | -0.003036 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003276 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005690 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003399 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006006 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.006590 | | 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003431 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003865 | | 2 1 2 1 | 1 5 1 1 | 17 5 | (+) 141 | 0.003073 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.003422 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005839 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.005654 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.009012 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006385 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.012011 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.004356 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.006825 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006182 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004306 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003813 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006371 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004623 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003349 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005690 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003399 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006006 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.006590 | | 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003431 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003865 | | 3 1 3 1 | 1 5 1 1 | 20 5 | (+) 195 | 0.003073 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.003422 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005839 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.005654 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.009012 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006385 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.012011 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.004356 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.006825 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006182 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004306 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003814 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006371 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004623 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003349 | | 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003614 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.012082 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.004080 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.004080 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006568 | | 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003614 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003290 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007757 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.005139 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.009558 | | 2 2 1 1 | 3 1 2 2 | 6 4 | (-) 272 | -0.003086 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008524 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.004998 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.012392 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005469 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005807 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.007999 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.004919 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.010475 | | 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003003 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004326 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.006507 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.010475 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005445 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003996 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003865 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.012392 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004306 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.010475 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003814 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003996 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.004282 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.004500 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.007885 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004227 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.004500 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.007885 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010968 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004227 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003290 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007757 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.005139 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.009558 | | 3 3 1 1 | 3 1 2 2 | 6 4 | (-) 392 | -0.003086 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003865 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.012392 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004306 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.010475 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003813 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003996 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008524 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.004998 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.012392 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005469 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005807 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.007999 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.004919 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.010475 | | 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003003 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004326 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.006507 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.010475 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005445 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003996 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.004500 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.007885 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004227 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.004282 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.004500 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.007885 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004227 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.002997 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= 0.724272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591221 16.087944 2 0.724295 19.709064 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.932058084689288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5361 % Double Excitation Contribution (+/-): 0.2477 % / 1.2162 % ||T1||/||T2|| : 8.2042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.039527 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.028532 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035134 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.028532 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2890 % Double Excitation Contribution (+/-): 0.1073 % / 0.6037 % ||T1||/||T2|| : 11.8173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.867504 | | 2 2 | 1 1 | 17 | | -0.300053 | | 3 3 | 1 1 | 20 | | -0.300052 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019669 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.019774 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.018116 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.019774 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.018116 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.017059 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.017059 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.017059 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.017059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.016864 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591270 16.089267 Converged root to diff. -0.000049 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.065083195346745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5426 % Double Excitation Contribution (+/-): 0.2465 % / 1.2109 % ||T1||/||T2|| : 8.2227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980328 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.039437 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.028438 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.035054 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.028438 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.035054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024145 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.867323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4212714006 11.4633779377 2 0.6296590632 17.1338946890 3 0.8660317967 23.5659239584 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.235081477803590 @@ 2 2 -459.026693815215765 @@ 2 3 -458.790321081665525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8736 % Double Excitation Contribution : 3.1264 % ||T1||/||T2|| : 5.5664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.055907 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.041530 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.039104 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.076561 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4054 % Double Excitation Contribution : 2.5946 % ||T1||/||T2|| : 6.1271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.055751 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042424 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033625 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042687 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8680 % Double Excitation Contribution : 4.1320 % ||T1||/||T2|| : 4.8168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.965554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.057515 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.052957 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.050657 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195824 Printed all double excitations greater than 0.040655 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= 0.866032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421272 11.463390 2 0.629660 17.133924 3 0.866032 23.565939 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 -458.790320514944483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8736 % Double Excitation Contribution : 3.1264 % ||T1||/||T2|| : 5.5664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.055907 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.041530 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.039104 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.076561 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4054 % Double Excitation Contribution : 2.5946 % ||T1||/||T2|| : 6.1271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.055751 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042424 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033625 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042687 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8680 % Double Excitation Contribution : 4.1320 % ||T1||/||T2|| : 4.8168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.965554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.057515 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.052957 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.050657 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195824 Printed all double excitations greater than 0.040655 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= 0.629660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421391 11.466636 2 0.629856 17.139246 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= 0.629856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421391 11.466635 2 0.629856 17.139242 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 -459.026497288006681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8959 % Double Excitation Contribution : 3.1041 % ||T1||/||T2|| : 5.5870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.982033 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.055559 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.041325 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.038907 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.076217 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4153 % Double Excitation Contribution : 2.5847 % ||T1||/||T2|| : 6.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.055606 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042357 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033593 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.042547 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032154 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421487 11.469236 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.234866215856584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9126 % Double Excitation Contribution : 3.0874 % ||T1||/||T2|| : 5.6027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.982118 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.055299 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.041168 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.038771 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.075953 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.039306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035142 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.837417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4079125683 11.0998656202 2 0.5778928773 15.7252651173 3 0.8364509021 22.7609868697 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.248440310074557 @@ 2 2 -459.078460001043879 @@ 2 3 -458.819901976282608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1105 % Double Excitation Contribution (+/-): 0.1910 % / 0.6985 % ||T1||/||T2|| : 10.5558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.990088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020899 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.028615 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018931 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.019785 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4682 % Double Excitation Contribution (+/-): 0.0729 % / 0.4590 % ||T1||/||T2|| : 13.6759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.020189 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017416 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.014948 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.014685 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9959 % Double Excitation Contribution (+/-): 0.1474 % / 0.8567 % ||T1||/||T2|| : 9.9292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.965734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.032155 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | -0.022143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020041 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= 0.836451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407912 11.099863 2 0.577893 15.725281 3 0.836451 22.760987 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 -458.819901954468435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1105 % Double Excitation Contribution (+/-): 0.1910 % / 0.6985 % ||T1||/||T2|| : 10.5558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.990088 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020899 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.028615 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018931 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.019785 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4682 % Double Excitation Contribution (+/-): 0.0729 % / 0.4590 % ||T1||/||T2|| : 13.6759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.020189 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017416 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.014948 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.014685 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9959 % Double Excitation Contribution (+/-): 0.1474 % / 0.8567 % ||T1||/||T2|| : 9.9292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.965734 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.032155 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | -0.022143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020041 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= 0.577893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408031 11.103085 2 0.578079 15.730334 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= 0.578079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408031 11.103085 2 0.578079 15.730331 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 -459.078273831561603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1174 % Double Excitation Contribution (+/-): 0.1895 % / 0.6931 % ||T1||/||T2|| : 10.5973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.990122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020736 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.028432 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018828 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.019682 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4700 % Double Excitation Contribution (+/-): 0.0726 % / 0.4574 % ||T1||/||T2|| : 13.6996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.020141 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017397 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.014925 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | 0.014665 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014560 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408103 11.105040 Converged root to diff. -0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.248250148447937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.1886 % / 0.6902 % ||T1||/||T2|| : 10.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.990143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020656 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.028338 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018771 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.019626 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018749 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.867323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4212714006 11.4633779377 2 0.6296590632 17.1338946890 3 0.8660317967 23.5659239584 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.235081477803590 @@ 3 2 -459.026693815215765 @@ 3 3 -458.790321081665525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8736 % Double Excitation Contribution : 3.1264 % ||T1||/||T2|| : 5.5664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.041530 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.055907 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.039104 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.076561 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4054 % Double Excitation Contribution : 2.5946 % ||T1||/||T2|| : 6.1271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973152 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042687 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042424 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033625 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.055751 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8680 % Double Excitation Contribution : 4.1320 % ||T1||/||T2|| : 4.8168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.965554 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.057515 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.052957 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.050657 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195824 Printed all double excitations greater than 0.040655 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= 0.866032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421272 11.463390 2 0.629660 17.133924 3 0.866032 23.565939 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 -458.790320514944483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8736 % Double Excitation Contribution : 3.1264 % ||T1||/||T2|| : 5.5664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.041530 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.055907 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.039104 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.076561 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196849 Printed all double excitations greater than 0.035363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4054 % Double Excitation Contribution : 2.5946 % ||T1||/||T2|| : 6.1271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973152 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042687 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042424 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033625 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.055751 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8680 % Double Excitation Contribution : 4.1320 % ||T1||/||T2|| : 4.8168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.965554 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.057515 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.052957 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.050657 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195824 Printed all double excitations greater than 0.040655 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= 0.629660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421391 11.466636 2 0.629856 17.139246 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= 0.629856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421391 11.466635 2 0.629856 17.139242 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 -459.026497288006681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8959 % Double Excitation Contribution : 3.1041 % ||T1||/||T2|| : 5.5870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.982033 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.041325 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.055559 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.038907 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.076217 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4153 % Double Excitation Contribution : 2.5847 % ||T1||/||T2|| : 6.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973200 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.042547 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042357 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033593 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.055606 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032154 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.421391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.421487 11.469236 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.234866215856584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9126 % Double Excitation Contribution : 3.0874 % ||T1||/||T2|| : 5.6027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.982118 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.041168 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.055299 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.038771 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.075953 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.039306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035142 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.837417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4079125683 11.0998656202 2 0.5778928773 15.7252651173 3 0.8364509021 22.7609868697 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.248440310074557 @@ 3 2 -459.078460001043879 @@ 3 3 -458.819901976282608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1105 % Double Excitation Contribution (+/-): 0.1910 % / 0.6985 % ||T1||/||T2|| : 10.5558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.990088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.028615 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.019785 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032892 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018931 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4682 % Double Excitation Contribution (+/-): 0.0729 % / 0.4590 % ||T1||/||T2|| : 13.6759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.020189 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.014685 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.014948 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017416 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9959 % Double Excitation Contribution (+/-): 0.1474 % / 0.8567 % ||T1||/||T2|| : 9.9292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.965734 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.032155 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | -0.022143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020041 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= 0.836451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407912 11.099863 2 0.577893 15.725281 3 0.836451 22.760987 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 -458.819901954468435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1105 % Double Excitation Contribution (+/-): 0.1910 % / 0.6985 % ||T1||/||T2|| : 10.5558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.990088 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.028615 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.019785 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032892 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018931 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4682 % Double Excitation Contribution (+/-): 0.0729 % / 0.4590 % ||T1||/||T2|| : 13.6759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.020189 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.014685 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.014948 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017416 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9959 % Double Excitation Contribution (+/-): 0.1474 % / 0.8567 % ||T1||/||T2|| : 9.9292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.965734 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.032155 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | -0.022143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020041 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= 0.577893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408031 11.103085 2 0.578079 15.730334 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= 0.578079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408031 11.103085 2 0.578079 15.730331 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 -459.078273831561660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1174 % Double Excitation Contribution (+/-): 0.1895 % / 0.6931 % ||T1||/||T2|| : 10.5973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.990122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.028432 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.019682 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032734 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018828 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4700 % Double Excitation Contribution (+/-): 0.0726 % / 0.4574 % ||T1||/||T2|| : 13.6996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.020141 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | 0.014665 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.014925 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017397 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014560 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408103 11.105040 Converged root to diff. -0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.248250148447937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.1886 % / 0.6902 % ||T1||/||T2|| : 10.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.990143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.028338 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.019626 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032650 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018771 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018749 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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= 0.936478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8393099400 22.8387852485 2 0.8407202491 22.8771617121 3 0.9345771337 25.4311374587 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.817042938381690 @@ 4 2 -458.815632629250558 @@ 4 3 -458.721775744688102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1345 % Double Excitation Contribution : 2.8655 % ||T1||/||T2|| : 5.8222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693100 | | 3 2 | 1 1 | 3 | | -0.693100 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007478 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020797 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007478 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010813 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010813 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023199 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007612 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020797 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023199 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007612 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.006982 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014946 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015871 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007305 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031121 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031121 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012299 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021656 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021656 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.007350 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008928 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010985 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031121 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021656 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006982 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014946 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015871 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012299 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.007350 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007305 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008928 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031121 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021656 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010985 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030421 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018116 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007290 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030421 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019309 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025523 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018116 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007290 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030421 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030421 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019309 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007656 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019309 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019309 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025523 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007656 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025523 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025523 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022405 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019451 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008205 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022405 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012515 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019451 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022405 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022819 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007813 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007356 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.006907 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014462 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019451 | | 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006793 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022405 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010831 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012515 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019451 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012372 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022819 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008390 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014462 | | 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006793 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010831 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022819 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008205 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022819 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012372 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007356 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008390 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007813 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.006907 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014462 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.006771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9186 % Double Excitation Contribution : 3.0814 % ||T1||/||T2|| : 5.6083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694059 | | 3 2 | 1 1 | 3 | | 0.694059 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.038562 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.038562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.035108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3398 % Double Excitation Contribution : 2.6602 % ||T1||/||T2|| : 6.0491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694223 | | 3 2 | 2 1 | 4 | | -0.694224 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.033112 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.033112 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.033112 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.033112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197322 Printed all double excitations greater than 0.032620 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= 0.934577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839311 22.838823 2 0.840722 22.877209 3 0.934579 25.431177 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.721774274709560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1345 % Double Excitation Contribution : 2.8655 % ||T1||/||T2|| : 5.8222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693100 | | 3 2 | 1 1 | 3 | | -0.693100 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007478 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020797 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007478 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010813 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010813 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023199 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007612 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020797 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023199 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007612 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.006982 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014946 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015871 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007305 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031121 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031121 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012299 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021656 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021656 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.007350 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008929 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010985 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031121 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021656 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006982 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014946 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015871 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012299 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.007350 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007305 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008929 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031121 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021656 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010985 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030421 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018116 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007290 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030421 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019309 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025523 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018116 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007290 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030421 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030421 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019309 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007656 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019309 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019309 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025523 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007656 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025523 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025523 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022405 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019451 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008205 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022405 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012515 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019451 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022405 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022819 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007813 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007356 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.006907 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014462 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019451 | | 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006793 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022405 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010831 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012515 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019451 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012372 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022819 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008390 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014462 | | 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006793 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010831 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022819 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008205 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022819 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012372 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007356 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008390 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007813 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.006907 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014462 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.006771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9186 % Double Excitation Contribution : 3.0814 % ||T1||/||T2|| : 5.6083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694059 | | 3 2 | 1 1 | 3 | | 0.694059 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.038562 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.038562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.035108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3398 % Double Excitation Contribution : 2.6602 % ||T1||/||T2|| : 6.0491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694224 | | 3 2 | 2 1 | 4 | | -0.694224 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.033112 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.033112 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.033112 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.033112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197322 Printed all double excitations greater than 0.032620 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= 0.840722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839383 22.840780 2 0.840809 22.879585 Converged root to diff. -0.000087 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.815543561259403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1393 % Double Excitation Contribution : 2.8607 % ||T1||/||T2|| : 5.8272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693119 | | 3 2 | 1 1 | 3 | | -0.693118 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007472 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020784 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007472 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010797 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010797 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023184 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007611 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020784 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023184 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007611 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.006972 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014938 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015860 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007296 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031101 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031101 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012285 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021642 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021642 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.007339 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008922 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010979 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031101 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021642 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006972 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014938 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015860 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012285 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.007339 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007296 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008922 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031101 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021642 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010979 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030391 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018047 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007273 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030391 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019289 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025515 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018047 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007273 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030391 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030391 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019289 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007648 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019289 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019289 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025515 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007648 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025515 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025515 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022384 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019437 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008194 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022384 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012505 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019437 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022384 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022802 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007803 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007341 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.006903 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014452 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019437 | | 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006777 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022384 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010812 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012505 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019437 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012364 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022802 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008383 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014452 | | 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006777 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010812 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022802 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008194 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022802 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012364 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007341 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008383 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007803 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.006903 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014452 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.006765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9336 % Double Excitation Contribution : 3.0664 % ||T1||/||T2|| : 5.6224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694109 | | 3 2 | 1 1 | 3 | | 0.694109 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.038222 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.038222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.035022 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.839383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.839384 22.840805 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.816968705932993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1393 % Double Excitation Contribution : 2.8607 % ||T1||/||T2|| : 5.8272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693119 | | 3 2 | 1 1 | 3 | | -0.693118 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007472 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020784 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007472 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010797 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010797 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023184 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007611 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020784 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023184 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007611 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.006972 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014938 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015860 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007296 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.031101 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.031101 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012285 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021642 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021642 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.007339 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008922 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010979 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.031101 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021642 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006972 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014938 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015860 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012285 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.007339 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007296 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008922 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.031101 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021642 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010979 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.030391 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018047 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007273 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.030391 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019289 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025515 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018047 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007273 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.030391 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.030391 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019289 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007648 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019289 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019289 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025515 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007648 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025515 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025515 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022384 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019437 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008194 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022384 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012505 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019437 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022384 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022802 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007803 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007341 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.006903 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014452 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019437 | | 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006777 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022384 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010812 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012505 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019437 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012364 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022802 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008383 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014452 | | 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006777 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010812 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022802 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008194 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022802 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012364 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007341 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008383 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007803 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.006903 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014452 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.006765 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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= 0.896538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8045353199 21.8925197011 2 0.8403854843 22.8680522984 3 0.8948139165 24.3491252793 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.851817558448033 @@ 4 2 -458.815967394052734 @@ 4 3 -458.761538961840756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3545 % Double Excitation Contribution (+/-): 0.0957 % / 0.5499 % ||T1||/||T2|| : 12.4060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699574 | | 3 2 | 1 1 | 3 | | 0.699574 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003499 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009884 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003499 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005240 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004623 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005240 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010808 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003677 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004623 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009884 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010808 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003677 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004137 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003516 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007480 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009603 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005982 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007709 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006682 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005085 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015197 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003493 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006652 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.004663 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007913 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004199 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004519 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010790 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004506 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003966 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005346 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005085 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015197 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003493 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004519 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010790 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004137 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003516 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007480 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009603 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006652 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005982 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.004663 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004506 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007709 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007913 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003966 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006682 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005346 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004199 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007128 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009347 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004180 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012221 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015658 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003846 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004698 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005054 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009347 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004180 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015658 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007128 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009787 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004144 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003846 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009787 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008431 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012744 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004698 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004144 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009460 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012744 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005054 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004974 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003966 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004400 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011332 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006178 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007101 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009689 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003645 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003291 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012194 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004535 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004708 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003239 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006742 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003540 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003933 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004294 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003232 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003966 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004400 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011332 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005112 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006178 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007101 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009689 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003906 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003607 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005758 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005517 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003710 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007040 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003645 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003291 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004294 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003232 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005112 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005758 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004974 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012194 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005517 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003906 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003607 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004708 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003239 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003710 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004535 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006742 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003540 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007040 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0135 % Double Excitation Contribution (+/-): 0.1505 % / 0.8361 % ||T1||/||T2|| : 10.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700329 | | 3 2 | 1 1 | 3 | | -0.700329 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.024307 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023330 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.021469 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.021469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4683 % Double Excitation Contribution (+/-): 0.0674 % / 0.4643 % ||T1||/||T2|| : 13.6780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.696468 | | 3 2 | 2 1 | 4 | | 0.696468 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017011 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014583 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= 0.894814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804536 21.892546 2 0.840386 22.868077 3 0.894815 24.349153 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.761537935861270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3545 % Double Excitation Contribution (+/-): 0.0957 % / 0.5499 % ||T1||/||T2|| : 12.4060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699574 | | 3 2 | 1 1 | 3 | | 0.699574 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003499 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009884 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003499 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005240 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004623 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005240 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010808 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003677 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004623 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009884 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010808 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003677 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004137 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003516 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007480 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009603 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005982 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007709 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006682 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005085 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015197 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003493 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006652 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.004663 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007913 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004199 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004519 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010790 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004506 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003966 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005346 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005085 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015197 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003493 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004519 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010790 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004137 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003516 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007480 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009603 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006652 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005982 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.004663 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004506 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007709 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007913 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003966 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006682 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005346 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004199 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007128 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009347 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004180 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012221 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015658 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003846 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004699 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005054 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009347 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004180 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015658 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007128 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009787 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004144 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003846 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009787 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008431 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012744 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004699 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004144 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009460 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012744 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005054 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004974 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003966 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004400 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011332 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006178 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007101 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009689 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003645 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003291 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012194 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004535 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004708 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003239 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006742 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003540 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003933 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004294 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003232 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003966 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004400 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011332 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005112 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006178 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007101 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009689 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003906 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003607 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005758 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005517 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003710 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007040 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003645 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003291 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004294 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003232 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005112 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005758 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004974 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012194 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005517 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003906 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003607 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004708 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003239 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003710 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004535 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006742 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003540 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007040 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0135 % Double Excitation Contribution (+/-): 0.1505 % / 0.8361 % ||T1||/||T2|| : 10.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700329 | | 3 2 | 1 1 | 3 | | -0.700329 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.024307 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023330 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.021469 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.021469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4683 % Double Excitation Contribution (+/-): 0.0674 % / 0.4643 % ||T1||/||T2|| : 13.6780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.696468 | | 3 2 | 2 1 | 4 | | 0.696469 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.017011 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.017011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014583 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= 0.840386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804567 21.893378 2 0.840443 22.869604 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.815910375358214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3545 % Double Excitation Contribution (+/-): 0.0957 % / 0.5499 % ||T1||/||T2|| : 12.4060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699574 | | 3 2 | 1 1 | 3 | | 0.699574 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003499 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009884 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003499 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005240 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004623 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005240 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010808 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003677 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004623 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009884 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010808 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003677 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004137 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003516 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007480 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009603 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005982 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007709 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006682 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005085 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015197 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003493 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006652 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.004663 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007913 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004199 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004519 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010790 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004506 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003966 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005346 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005085 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015197 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003493 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004519 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010790 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004137 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003516 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007480 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009603 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006652 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005982 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.004663 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004506 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007709 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007913 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003966 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006682 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005346 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004199 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007128 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009347 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004180 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012221 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015658 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003846 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004699 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005054 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009347 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004180 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015658 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007128 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009787 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004144 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003846 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009787 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008431 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012744 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004699 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004144 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009460 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012744 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005054 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004974 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003966 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004400 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011332 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006178 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007101 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009689 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003645 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003291 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012194 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004535 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004708 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003239 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006742 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003540 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003933 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004294 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003232 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003966 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004400 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011332 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005112 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006178 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007101 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009689 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003906 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003607 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005758 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005517 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003710 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007040 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003645 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003291 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004294 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003232 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005112 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005758 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004974 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012194 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005517 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003906 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003607 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004708 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003239 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003710 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004535 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006742 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003540 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007040 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0180 % Double Excitation Contribution (+/-): 0.1499 % / 0.8322 % ||T1||/||T2|| : 10.0413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700349 | | 3 2 | 1 1 | 3 | | -0.700349 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.024003 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023222 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.021334 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.021334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019820 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.804567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804609 21.894514 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.851744281252650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3556 % Double Excitation Contribution (+/-): 0.0955 % / 0.5489 % ||T1||/||T2|| : 12.4170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699579 | | 3 2 | 1 1 | 3 | | 0.699579 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003497 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009876 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003497 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.005233 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004622 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.005233 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010799 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003677 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004622 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009876 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010799 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003677 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004131 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003514 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007465 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009590 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.005978 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007702 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006679 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005086 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015188 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003492 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006643 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.004660 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007905 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.004201 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004516 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010784 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004501 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003965 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005341 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005086 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015188 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003492 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004516 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010784 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.004131 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003514 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007465 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009590 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006643 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.005978 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.004660 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004501 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007702 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007905 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003965 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006679 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005341 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.004201 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007125 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009318 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004171 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012215 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015630 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003843 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004697 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005052 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009318 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004171 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015630 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007125 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009777 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.004138 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003843 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009777 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.008424 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012738 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004697 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.004138 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009453 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012738 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005052 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004969 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003964 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004398 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011325 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006172 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.007097 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009684 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003639 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003287 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012186 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004533 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004706 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003235 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006734 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003539 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003930 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004292 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003225 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003964 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004398 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011325 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005104 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006172 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.007097 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009684 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003903 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003607 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005755 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005513 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003709 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.007036 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003639 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003287 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004292 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003225 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005104 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005755 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004969 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012186 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005513 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003903 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003607 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004706 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003235 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003709 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004533 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006734 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003539 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.007036 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003211 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.4960425381 Total MP2 energy: -459.6393818583 Total CC2 energy: -459.6396772679 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6160681 | 16.76407 | 135211.313 | 97.06 | | ^1A1 | 2 | 0.8239665 | 22.42127 | 180839.735 | 97.87 | | ^1A1 | 3 | 0.8478015 | 23.06985 | 186070.927 | 98.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.6007675 | 16.34771 | 131853.215 | 99.14 | | ^3A1 | 2 | 0.7302028 | 19.86983 | 160260.988 | 99.63 | | ^3A1 | 3 | 0.7738345 | 21.05711 | 169837.040 | 99.67 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4256516 | 11.58257 | 93419.720 | 98.01 | | ^1B1 | 2 | 0.6352769 | 17.28676 | 139427.170 | 98.58 | | ^1B1 | 3 | 0.8765597 | 23.85240 | 192382.613 | 98.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4115749 | 11.19952 | 90330.251 | 99.38 | | ^3B1 | 2 | 0.5816014 | 15.82618 | 127646.745 | 99.68 | | ^3B1 | 3 | 0.8449884 | 22.99330 | 185453.520 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4256516 | 11.58257 | 93419.720 | 98.01 | | ^1B2 | 2 | 0.6352769 | 17.28676 | 139427.170 | 98.58 | | ^1B2 | 3 | 0.8765597 | 23.85240 | 192382.613 | 98.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4115749 | 11.19952 | 90330.251 | 99.38 | | ^3B2 | 2 | 0.5816014 | 15.82618 | 127646.745 | 99.68 | | ^3B2 | 3 | 0.8449884 | 22.99330 | 185453.520 | 99.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8471929 | 23.05329 | 185937.352 | 98.64 | | ^1A2 | 2 | 0.8478014 | 23.06985 | 186070.899 | 98.61 | | ^1A2 | 3 | 0.9421270 | 25.63658 | 206772.974 | 98.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8100212 | 22.04180 | 177779.096 | 99.64 | | ^3A2 | 2 | 0.8495488 | 23.11740 | 186454.409 | 99.59 | | ^3A2 | 3 | 0.8999285 | 24.48830 | 197511.476 | 99.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.0236091903 2 ^1A1 -458.8157108023 3 ^1A1 -458.7918757338 1 ^3A1 -459.0389098107 2 ^3A1 -458.9094744708 3 ^3A1 -458.8658427665 1 ^1B1 -459.2140256997 2 ^1B1 -459.0044003300 3 ^1B1 -458.7631175783 1 ^3B1 -459.2281023570 2 ^3B1 -459.0580758986 3 ^3B1 -458.7946888504 1 ^1B2 -459.2140256997 2 ^1B2 -459.0044003300 3 ^1B2 -458.7631175783 1 ^3B2 -459.2281023570 2 ^3B2 -459.0580758986 3 ^3B2 -458.7946888504 1 ^1A2 -458.7924843462 2 ^1A2 -458.7918758634 3 ^1A2 -458.6975502669 1 ^3A2 -458.8296560974 2 ^3A2 -458.7901284655 3 ^3A2 -458.7397487607 Total SCF energy: -459.4960425381 Total RSTAR energy: -459.6396772679 Total CCSD energy: -459.6543682108 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6061385 | 16.49387 | 133032.016 | 95.18 | | ^1A1 | 2 | 0.8133866 | 22.13338 | 178517.722 | 95.79 | | ^1A1 | 3 | 0.8429748 | 22.93851 | 185011.579 | 97.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5921068 | 16.11205 | 129952.426 | 98.69 | | ^3A1 | 2 | 0.7253545 | 19.73790 | 159196.908 | 99.33 | | ^3A1 | 3 | 0.7707377 | 20.97284 | 169157.362 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4224569 | 11.49564 | 92718.564 | 97.15 | | ^1B1 | 2 | 0.6317641 | 17.19118 | 138656.187 | 97.54 | | ^1B1 | 3 | 0.8673225 | 23.60105 | 190355.292 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4089648 | 11.12850 | 89757.387 | 99.19 | | ^3B1 | 2 | 0.5795381 | 15.77004 | 127193.920 | 99.49 | | ^3B1 | 3 | 0.8374173 | 22.78728 | 183791.860 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4224569 | 11.49564 | 92718.564 | 97.15 | | ^1B2 | 2 | 0.6317641 | 17.19118 | 138656.187 | 97.54 | | ^1B2 | 3 | 0.8673225 | 23.60105 | 190355.292 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4089648 | 11.12850 | 89757.387 | 99.19 | | ^3B2 | 2 | 0.5795381 | 15.77004 | 127193.920 | 99.49 | | ^3B2 | 3 | 0.8374173 | 22.78728 | 183791.860 | 99.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8413495 | 22.89429 | 184654.877 | 97.29 | | ^1A2 | 2 | 0.8429747 | 22.93851 | 185011.556 | 97.26 | | ^1A2 | 3 | 0.9364783 | 25.48287 | 205533.231 | 97.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8065920 | 21.94849 | 177026.482 | 99.40 | | ^3A2 | 2 | 0.8424555 | 22.92438 | 184897.600 | 99.16 | | ^3A2 | 3 | 0.8965377 | 24.39603 | 196767.273 | 99.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.0482297411 2 ^1A1 -458.8409816147 3 ^1A1 -458.8113934235 1 ^3A1 -459.0622613859 2 ^3A1 -458.9290137186 3 ^3A1 -458.8836305497 1 ^1B1 -459.2319113438 2 ^1B1 -459.0226041335 3 ^1B1 -458.7870456747 1 ^3B1 -459.2454034604 2 ^3B1 -459.0748300650 3 ^3B1 -458.8169508722 1 ^1B2 -459.2319113438 2 ^1B2 -459.0226041335 3 ^1B2 -458.7870456747 1 ^3B2 -459.2454034604 2 ^3B2 -459.0748300650 3 ^3B2 -458.8169508722 1 ^1A2 -458.8130186756 2 ^1A2 -458.8113935276 3 ^1A2 -458.7178898959 1 ^3A2 -458.8477762035 2 ^3A2 -458.8119127507 3 ^3A2 -458.7578305390 Total SCF energy: -459.4960425381 Total RSTAR energy: -459.6543682108 Total CC3 energy: -459.6563528784 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6051074 | 16.46581 | 132805.717 | 94.63 | | ^1A1 | 2 | 0.8121287 | 22.09915 | 178241.654 | 95.47 | | ^1A1 | 3 | 0.8408096 | 22.87959 | 184536.367 | 97.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5912697 | 16.08927 | 129768.695 | 98.54 | | ^3A1 | 2 | 0.7242948 | 19.70906 | 158964.331 | 99.29 | | ^3A1 | 3 | 0.7694037 | 20.93654 | 168864.588 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4214867 | 11.46924 | 92505.629 | 96.91 | | ^1B1 | 2 | 0.6298556 | 17.13924 | 138237.322 | 97.42 | | ^1B1 | 3 | 0.8660324 | 23.56594 | 190072.132 | 95.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4081027 | 11.10504 | 89568.195 | 99.12 | | ^3B1 | 2 | 0.5780790 | 15.73033 | 126873.685 | 99.47 | | ^3B1 | 3 | 0.8364509 | 22.76099 | 183579.756 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4214867 | 11.46924 | 92505.629 | 96.91 | | ^1B2 | 2 | 0.6298556 | 17.13924 | 138237.322 | 97.42 | | ^1B2 | 3 | 0.8660324 | 23.56594 | 190072.132 | 95.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4081027 | 11.10504 | 89568.195 | 99.12 | | ^3B2 | 2 | 0.5780790 | 15.73033 | 126873.685 | 99.47 | | ^3B2 | 3 | 0.8364509 | 22.76099 | 183579.756 | 99.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8393842 | 22.84081 | 184223.530 | 97.14 | | ^1A2 | 2 | 0.8408093 | 22.87959 | 184536.313 | 96.93 | | ^1A2 | 3 | 0.9345786 | 25.43118 | 205116.293 | 97.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8046086 | 21.89451 | 176591.174 | 99.36 | | ^3A2 | 2 | 0.8404425 | 22.86960 | 184455.807 | 99.02 | | ^3A2 | 3 | 0.8948149 | 24.34915 | 196389.178 | 99.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.0512455034 2 ^1A1 -458.8442241413 3 ^1A1 -458.8155433150 1 ^3A1 -459.0650831953 2 ^3A1 -458.9320580847 3 ^3A1 -458.8869491939 1 ^1B1 -459.2348662159 2 ^1B1 -459.0264972880 3 ^1B1 -458.7903205149 1 ^3B1 -459.2482501484 2 ^3B1 -459.0782738316 3 ^3B1 -458.8199019545 1 ^1B2 -459.2348662159 2 ^1B2 -459.0264972880 3 ^1B2 -458.7903205149 1 ^3B2 -459.2482501484 2 ^3B2 -459.0782738316 3 ^3B2 -458.8199019545 1 ^1A2 -458.8169687059 2 ^1A2 -458.8155435613 3 ^1A2 -458.7217742747 1 ^3A2 -458.8517442813 2 ^3A2 -458.8159103754 3 ^3A2 -458.7615379359 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 109.635 45.627 Date and time (Linux) : Thu Jan 16 08:25:44 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 50 seconds Total wall time used in DALTON: 45.71 seconds Date and time (Linux) : Thu Jan 16 08:25:44 2020 Host name : nazare094.cluster