************************************************************************ *************** 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 08:12:56 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 1.100 ******************************************************************* *********** 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 0.03081462 Isotope 1 1 : 0.00000000 0.00000000 -1.06918538 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 -1.0691853845 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0308146155 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 : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.331920 0.000000 1.000000 0.000000 IC 0.331920 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1522593.97 MHz ( 50.788268 cm-1) @ Nuclear repulsion energy : 15.454545454545 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 -0.54533692 -1.38610810 -4.62355896 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: 0.08 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 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 -104.885852 -10.739235 -8.078860 -2.668779 -0.611929 -0.237299 -0.222224 -0.025673 -0.006296 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 08:12:56 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 -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 -458.170556957 2.62D+00 -4.58D+02 5 2 2 0 Virial theorem: -V/T = 1.996144 @ MULPOP H 0.22; Cl -0.22; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -458.541696423 4.49D-01 -3.71D-01 5 2 2 0 Virial theorem: -V/T = 1.988147 @ MULPOP H -0.94; Cl 0.94; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -458.558047715 1.16D-01 -1.64D-02 5 2 2 0 Virial theorem: -V/T = 1.989424 @ MULPOP H -0.96; Cl 0.96; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -458.559532584 1.98D-02 -1.48D-03 5 2 2 0 Virial theorem: -V/T = 1.989259 @ MULPOP H -0.96; Cl 0.96; ----------------------------------------------------------------------------- @ 5 -458.559588379 2.78D-03 -5.58D-05 5 2 2 0 Virial theorem: -V/T = 1.989237 @ MULPOP H -0.96; Cl 0.96; ----------------------------------------------------------------------------- @ 6 -458.559589445 4.21D-04 -1.07D-06 5 2 2 0 Virial theorem: -V/T = 1.989243 @ MULPOP H -0.96; Cl 0.96; ----------------------------------------------------------------------------- @ 7 -458.559589464 9.77D-05 -1.93D-08 5 2 2 0 Virial theorem: -V/T = 1.989242 @ MULPOP H -0.96; Cl 0.96; ----------------------------------------------------------------------------- @ 8 -458.559589465 1.42D-05 -1.09D-09 5 2 2 0 Virial theorem: -V/T = 1.989242 @ MULPOP H -0.96; Cl 0.96; ----------------------------------------------------------------------------- @ 9 -458.559589465 3.95D-07 -2.61D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -458.559589465306 3.95D-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 -104.83641485 -10.64796765 -8.14800401 -1.32707015 -0.70456446 0.21332270 0.49609990 0.79533646 0.96082051 1.18935542 2.14549736 3.42982716 5.81676394 2 B1 -8.08030670 -0.49973771 0.71242637 0.90227329 2.24381043 3 B2 -8.08030670 -0.49973771 0.71242637 0.90227329 2.24381043 4 A2 0.96082051 E(LUMO) : 0.21332270 au (symmetry 1) - E(HOMO) : -0.49973771 au (symmetry 3) ------------------------------------------ gap : 0.71306041 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.019 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -458.559589465306 @ Nuclear repulsion: 15.454545454545 @ Electronic energy: -474.014134919851 @ Final gradient norm: 0.000000394821 Date and time (Linux) : Thu Jan 16 08:12:56 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 -0.0004 -0.0733 -0.1441 1.3278 1.0639 0.2924 1.5846 2 H :s 0.0001 0.0308 0.0694 -0.5640 -0.4787 -3.1665 0.5860 3 H :pz -0.0001 -0.0139 -0.0254 0.1521 0.0955 0.0169 -0.1011 4 Cl :s 1.0000 0.0041 0.0079 -0.0467 -0.0317 -0.0516 0.0106 5 Cl :s 0.0004 -0.9743 0.0908 -0.3246 -0.2208 -0.3105 0.0539 6 Cl :s 0.0009 0.0362 0.0892 0.3353 -0.7980 -0.1927 -0.0638 7 Cl :s 0.0002 -0.0126 -0.0330 -0.1290 -0.1594 2.7990 -1.8140 8 Cl :pz -0.0002 0.0302 0.9826 0.1339 0.0979 0.0233 0.0073 9 Cl :pz -0.0001 -0.0239 -0.0505 -0.0436 -0.6311 -0.0214 -0.3474 10 Cl :pz -0.0000 0.0059 0.0158 0.1012 0.1201 -0.6648 1.7814 11 Cl :dxx -0.0003 0.0013 -0.0023 0.0093 -0.0046 -0.0674 -0.0830 12 Cl :dyy -0.0003 0.0013 -0.0023 0.0093 -0.0046 -0.0674 -0.0830 13 Cl :dzz -0.0002 0.0040 0.0032 0.0240 0.0373 -0.0303 0.1303 Orbital 8 9 10 11 12 13 1 H :s -0.9621 -0.0000 -0.6540 -1.4245 -0.7908 14.6055 2 H :s -0.3490 0.0000 -2.9112 0.0755 -1.6777 -7.3599 3 H :pz -0.1766 -0.0000 -0.3079 1.7470 -0.1973 2.4987 4 Cl :s -0.0612 0.0000 -0.1981 -0.2653 -0.0459 -0.8581 5 Cl :s -0.3683 0.0000 -1.3010 -1.7753 0.3808 -5.8480 6 Cl :s -0.9091 0.0000 -3.0367 -3.4123 3.3006 -11.4059 7 Cl :s 2.8417 0.0000 7.4597 3.4963 3.4784 5.2303 8 Cl :pz -0.2217 -0.0000 -0.0047 0.0439 -0.0550 1.7884 9 Cl :pz -1.5393 -0.0000 0.4115 -0.6560 -0.0459 6.6794 10 Cl :pz 1.0742 0.0000 -1.6533 -0.4951 -0.8330 -2.9067 11 Cl :dxx -0.0115 -0.5000 -0.3825 -0.0829 -1.2678 0.5764 12 Cl :dyy -0.0115 0.5000 -0.3825 -0.0829 -1.2678 0.5764 13 Cl :dzz -0.4625 -0.0000 0.0019 0.9328 -1.1553 -0.7218 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0011 -0.0430 0.1768 -0.1510 2.3885 2 Cl :px -0.9998 0.0059 0.1449 0.0799 -0.5593 3 Cl :px 0.0021 -0.9814 1.5527 0.5993 -2.4250 4 Cl :px 0.0000 0.0101 -1.9356 -0.5335 1.1128 5 Cl :dxz 0.0009 0.0204 -0.1124 0.8771 1.5597 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0011 -0.0430 0.1768 -0.1510 2.3885 2 Cl :py -0.9998 0.0059 0.1449 0.0799 -0.5593 3 Cl :py 0.0021 -0.9814 1.5527 0.5993 -2.4250 4 Cl :py 0.0000 0.0101 -1.9356 -0.5335 1.1128 5 Cl :dyz 0.0009 0.0204 -0.1124 0.8771 1.5597 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.04 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:12:56 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -458.7127942873308371 Iter. 1: Coupled cluster CC2 energy : -458.7127932067151619 Iter. 2: Coupled cluster CC2 energy : -458.7131391976909072 Iter. 3: Coupled cluster CC2 energy : -458.7131496600592300 Iter. 4: Coupled cluster CC2 energy : -458.7131456033329755 Iter. 5: Coupled cluster CC2 energy : -458.7131457473383875 Iter. 6: Coupled cluster CC2 energy : -458.7131458193296112 Iter. 7: Coupled cluster CC2 energy : -458.7131458107528488 CC2 energy converged to within 0.10D-07 is -458.713145810753 Final 2-norm of the CC vector function: 8.02189454D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.5595894653 Total MP2 energy: -458.7127942873 Total CC2 energy: -458.7131458108 +--------------------------------------------+ ! 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: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6156214694 16.7519123322 2 0.8244617268 22.4347448133 3 0.8465523488 23.0358612165 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.097524341337930 @@ 1 2 -457.888684083993212 @@ 1 3 -457.866593461972911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0091 % Double Excitation Contribution : 2.9909 % ||T1||/||T2|| : 5.6952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.981847 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.066777 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.049847 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.052444 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.049847 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.052444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.196986 Printed all double excitations greater than 0.034588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8481 % Double Excitation Contribution : 2.1519 % ||T1||/||T2|| : 6.7432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.895652 | | 2 2 | 1 2 | 44 | | 0.257730 | | 3 3 | 1 2 | 50 | | 0.257727 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.054370 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.031007 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.031007 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.031174 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.031174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197836 Printed all double excitations greater than 0.029339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7659 % Double Excitation Contribution : 1.2341 % ||T1||/||T2|| : 8.9461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.700241 | | 3 3 | 1 2 | 50 | | 0.700243 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.024731 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.024731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022218 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6002806653 16.3344678164 2 0.7330829856 19.9482027794 3 0.7819085227 21.2768132292 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.112865145486978 @@ 1 2 -457.980062825135121 @@ 1 3 -457.931237288018963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1305 % Double Excitation Contribution (+/-): 0.2108 % / 0.6588 % ||T1||/||T2|| : 10.6773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.981511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.030180 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.020043 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.024489 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025586 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.020043 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.024489 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6771 % Double Excitation Contribution (+/-): 0.0842 % / 0.2388 % ||T1||/||T2|| : 17.5687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.789071 | | 2 2 | 1 2 | 44 | | -0.405267 | | 3 3 | 1 2 | 50 | | -0.405266 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.011451 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.013015 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.013015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199677 Printed all double excitations greater than 0.011365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5957 % Double Excitation Contribution (+/-): 0.1025 % / 0.3019 % ||T1||/||T2|| : 15.6946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.558318 | | 2 2 | 1 2 | 44 | | 0.559863 | | 3 3 | 1 2 | 50 | | 0.559825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | -0.003469 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005164 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.004021 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007830 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.006726 | | 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | 0.003775 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | 0.003046 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003022 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.002885 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.008180 | | 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | 0.003477 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | 0.003524 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.004794 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003012 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.007067 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007399 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003616 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004376 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.005037 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.004771 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.002654 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.006813 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.009321 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004794 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.009262 | | 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002776 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003275 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.005659 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.004289 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005556 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.002693 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.005670 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003818 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004051 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.004794 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003012 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.007066 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007399 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003615 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004376 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.005037 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.004770 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.002653 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.006813 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.009320 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004794 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.009262 | | 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002775 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003275 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.005659 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.004288 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005556 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.002694 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.005670 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003818 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004051 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.008373 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.002929 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.002930 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.004651 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.003072 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.005767 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.002795 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008209 | | 2 2 1 1 | 3 2 5 5 | 15 14 | (-) 1497 | -0.002569 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.005663 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.003594 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.008949 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.003523 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003640 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.005329 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.004257 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.008785 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005125 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.008840 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.003881 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004205 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003616 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.008948 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005557 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.008785 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.002693 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004205 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003821 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.004642 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.007168 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003149 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.004642 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.007169 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.007642 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003149 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.003070 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.005765 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.002795 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008209 | | 3 3 1 1 | 3 2 5 5 | 15 14 | (-) 2058 | -0.002569 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003615 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.008947 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005556 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.008785 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.002694 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004205 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.005663 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.003593 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.008946 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.003521 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003640 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.005328 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.004257 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.008785 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005123 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.008839 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.003880 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004205 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.004640 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.007168 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003149 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003835 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.004641 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.007169 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003149 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199595 Printed all double excitations greater than 0.002543 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4321153485 11.7584567708 2 0.6492302499 17.6664537706 3 0.8921203309 24.2758290850 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.281030462262834 @@ 2 2 -458.063915560857879 @@ 2 3 -457.821025479876482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0262 % Double Excitation Contribution : 1.9738 % ||T1||/||T2|| : 7.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.987436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.030574 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.063594 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.029380 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.048915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5551 % Double Excitation Contribution : 1.4449 % ||T1||/||T2|| : 8.2588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.978260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.029857 | | 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | -0.024467 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.034722 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.035403 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.027639 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.027639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0801 % Double Excitation Contribution : 1.9199 % ||T1||/||T2|| : 7.1474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.971406 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.027847 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.031065 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.044250 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.029687 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.028801 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.027998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198071 Printed all double excitations greater than 0.027712 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4167408805 11.3400962154 2 0.5974780373 16.2582044312 3 0.8577862170 23.3415503211 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.296404930250048 @@ 2 2 -458.115667773409314 @@ 2 3 -457.855359593740218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4030 % Double Excitation Contribution (+/-): 0.1648 % / 0.4323 % ||T1||/||T2|| : 12.9034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.991556 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025531 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018986 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.024155 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | -0.017279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6673 % Double Excitation Contribution (+/-): 0.0715 % / 0.2612 % ||T1||/||T2|| : 17.3089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.969245 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.016153 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.013241 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.013241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199667 Printed all double excitations greater than 0.011536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5062 % Double Excitation Contribution (+/-): 0.1137 % / 0.3800 % ||T1||/||T2|| : 14.1961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.200488 | | 1 2 | 3 2 | 26 | | 0.954283 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.016870 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.015133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014054 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4321153485 11.7584567708 2 0.6492302499 17.6664537706 3 0.8921203309 24.2758290850 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.281030462262834 @@ 3 2 -458.063915560857879 @@ 3 3 -457.821025479876482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0262 % Double Excitation Contribution : 1.9738 % ||T1||/||T2|| : 7.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.987436 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.030574 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.048915 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.063594 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.029380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5551 % Double Excitation Contribution : 1.4449 % ||T1||/||T2|| : 8.2588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.978260 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.027639 | | 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | -0.024467 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.029857 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.034722 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.035403 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.027639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0801 % Double Excitation Contribution : 1.9199 % ||T1||/||T2|| : 7.1474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.971406 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.029687 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.028801 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.027847 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.031065 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.044250 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.027998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198071 Printed all double excitations greater than 0.027712 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4167408805 11.3400962154 2 0.5974780373 16.2582044312 3 0.8577862170 23.3415503211 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.296404930250048 @@ 3 2 -458.115667773409314 @@ 3 3 -457.855359593740218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4030 % Double Excitation Contribution (+/-): 0.1648 % / 0.4323 % ||T1||/||T2|| : 12.9034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.991556 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.024155 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025531 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | -0.017279 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6673 % Double Excitation Contribution (+/-): 0.0715 % / 0.2612 % ||T1||/||T2|| : 17.3089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.969245 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.013241 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.016153 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.013241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199667 Printed all double excitations greater than 0.011536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5062 % Double Excitation Contribution (+/-): 0.1137 % / 0.3800 % ||T1||/||T2|| : 14.1961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.200488 | | 1 3 | 3 2 | 28 | | 0.954283 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.016870 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.015133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014054 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8461787966 23.0256963454 2 0.8465524347 23.0358635542 3 0.9593289718 26.1046692367 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.866967014122679 @@ 4 2 -457.866593376063747 @@ 4 3 -457.753816838905323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6392 % Double Excitation Contribution : 1.3608 % ||T1||/||T2|| : 8.5140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.698024 | | 3 2 | 1 2 | 9 | | 0.698069 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.024681 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.024681 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.024680 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.024680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198635 Printed all double excitations greater than 0.023330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5949 % Double Excitation Contribution : 1.4051 % ||T1||/||T2|| : 8.3768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699573 | | 3 2 | 1 2 | 9 | | 0.699698 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.024711 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.024707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.023707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6506 % Double Excitation Contribution : 1.3494 % ||T1||/||T2|| : 8.5502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.698367 | | 3 2 | 2 2 | 10 | | -0.698375 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.025600 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.025600 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.025599 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.025599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023233 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8089450994 22.0125159037 2 0.8482595584 23.0823167538 3 0.9159056174 24.9230596560 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.904200711382998 @@ 4 2 -457.864886252337215 @@ 4 3 -457.797240193322580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6441 % Double Excitation Contribution (+/-): 0.0865 % / 0.2694 % ||T1||/||T2|| : 16.7324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700102 | | 3 2 | 1 2 | 9 | | 0.700103 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.012286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199644 Printed all double excitations greater than 0.011932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5859 % Double Excitation Contribution (+/-): 0.0858 % / 0.3283 % ||T1||/||T2|| : 15.5078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701585 | | 3 2 | 1 2 | 9 | | -0.701585 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010469 | | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.004095 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008041 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.004095 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003088 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.003810 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005334 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.003088 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.008133 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005334 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008040 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.008133 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.006862 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.004749 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.006997 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004952 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005389 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.006997 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004217 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003653 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006938 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.006938 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005756 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | 0.002821 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.002788 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003043 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004433 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003043 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005389 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.006997 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.006938 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003043 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005756 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006862 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004217 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.002821 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.004749 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.003653 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.002788 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.006997 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.006938 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003043 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004952 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004433 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006357 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.002951 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004896 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004237 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.008940 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.010111 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.006571 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.006668 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.006357 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.006357 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010975 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.006572 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.005490 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.006583 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.006668 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.003903 | | 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.003293 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.002951 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.004555 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.002951 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.006357 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.002951 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.008940 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.004237 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004896 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | 0.005662 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.005490 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.004211 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.004555 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.004237 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.003062 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004237 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007021 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.005647 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003811 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005389 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007021 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002692 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.011327 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.002620 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002699 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003031 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.004015 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005754 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004678 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005647 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.004186 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.004135 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004483 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005834 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.003095 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.005899 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.002626 | | 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.002837 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007021 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.005647 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.004196 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003399 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.004977 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004196 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003399 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003811 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005389 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007021 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.002692 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.004186 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004135 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004015 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.005754 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004678 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005647 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011327 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.002620 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.004977 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002699 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003095 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.005899 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.002626 | | 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.002837 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004483 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005834 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199585 Printed all double excitations greater than 0.002574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7241 % Double Excitation Contribution (+/-): 0.0562 % / 0.2197 % ||T1||/||T2|| : 19.0114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.695224 | | 3 2 | 2 2 | 10 | | 0.695222 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.011983 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.011984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199724 Printed all double excitations greater than 0.010505 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -458.7131458107528488 Iter. 1: Coupled cluster CCSD energy : -458.7246552169794995 Iter. 2: Coupled cluster CCSD energy : -458.7268935664322385 Iter. 3: Coupled cluster CCSD energy : -458.7269553200986820 Iter. 4: Coupled cluster CCSD energy : -458.7269502086887201 Iter. 5: Coupled cluster CCSD energy : -458.7269490953225386 Iter. 6: Coupled cluster CCSD energy : -458.7269497981550899 Iter. 7: Coupled cluster CCSD energy : -458.7269497412244164 Iter. 8: Coupled cluster CCSD energy : -458.7269497386012063 CCSD energy converged to within 0.10D-07 is -458.726949738601 Final 2-norm of the CC vector function: 5.30506093D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.5595894653 Total RSTAR energy: -458.7131458108 Total CCSD energy: -458.7269497386 +--------------------------------------------+ ! 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: 2705 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 0.6051601382 16.4672450293 2 0.8138781910 22.1467521548 3 0.8414920912 22.8981646045 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.121789600395118 @@ 1 2 -457.913071547623133 @@ 1 3 -457.885457647357725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0850 % Double Excitation Contribution : 4.9150 % ||T1||/||T2|| : 4.3984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.972208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.085602 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.054000 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068938 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.054000 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068938 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.045760 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.045760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195023 Printed all double excitations greater than 0.044340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7946 % Double Excitation Contribution : 4.2054 % ||T1||/||T2|| : 4.7727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.887919 | | 2 2 | 1 2 | 44 | | 0.252687 | | 3 3 | 1 2 | 50 | | 0.252687 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.080553 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.041345 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.041345 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.047306 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.044985 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.044985 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.047306 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.044985 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.044985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5862 % Double Excitation Contribution : 2.4138 % ||T1||/||T2|| : 6.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.696641 | | 3 3 | 1 2 | 50 | | 0.696641 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 4 | 44 25 | 971 | -0.007881 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.006442 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.006809 | | 2 1 2 1 | 1 2 2 5 | 44 34 | 980 | -0.012694 | | 2 1 2 1 | 1 3 2 5 | 44 35 | 981 | -0.011576 | | 3 1 3 1 | 1 1 2 4 | 50 25 | 1250 | 0.007881 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.006442 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.006809 | | 3 1 3 1 | 1 2 2 5 | 50 34 | 1259 | 0.012694 | | 3 1 3 1 | 1 3 2 5 | 50 35 | 1260 | 0.011576 | | 2 2 2 2 | 1 1 2 2 | 44 44 | 990 | 0.027405 | | 2 2 2 2 | 2 1 2 2 | 45 44 | 1034 | 0.016286 | | 2 2 2 2 | 2 2 2 2 | 45 45 | 1035 | -0.015535 | | 2 2 2 2 | 3 2 2 2 | 46 45 | 1080 | 0.007688 | | 3 3 3 3 | 1 1 2 2 | 50 50 | 1275 | -0.027405 | | 3 3 3 3 | 2 1 2 2 | 51 50 | 1325 | -0.016286 | | 3 3 3 3 | 2 2 2 2 | 51 51 | 1326 | 0.015535 | | 3 3 3 3 | 3 2 2 2 | 52 51 | 1377 | -0.007688 | | 2 2 1 1 | 1 1 4 4 | 10 10 | 1433 | 0.011869 | | 2 2 1 1 | 2 1 4 4 | 11 10 | 1443 | -0.010440 | | 2 2 1 1 | 2 1 5 4 | 14 10 | 1479 | -0.018278 | | 2 2 1 1 | 1 2 5 4 | 13 11 | 1467 | -0.009174 | | 2 2 1 1 | 2 1 5 5 | 14 13 | 1482 | 0.021976 | | 2 2 1 1 | 3 1 5 5 | 15 13 | 1496 | 0.006568 | | 1 2 2 1 | 2 1 2 4 | 25 10 | 1688 | 0.013829 | | 1 2 2 1 | 3 1 2 4 | 26 10 | 1713 | -0.007648 | | 1 2 2 1 | 4 1 2 4 | 27 10 | 1739 | 0.016568 | | 1 2 2 1 | 1 1 2 5 | 24 13 | 1667 | 0.007715 | | 1 2 2 1 | 2 1 2 5 | 25 13 | 1691 | -0.012441 | | 1 2 2 1 | 4 1 2 5 | 27 13 | 1742 | -0.017488 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.012033 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | 0.008325 | | 1 2 2 1 | 3 2 2 5 | 26 14 | 1717 | 0.006752 | | 1 2 2 1 | 4 2 2 5 | 27 14 | 1743 | 0.007750 | | 1 2 2 1 | 5 2 2 5 | 28 14 | 1770 | 0.009458 | | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.028825 | | 4 2 3 1 | 1 1 2 5 | 33 13 | 1919 | 0.020543 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.021053 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.024959 | | 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.029716 | | 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.028008 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.019296 | | 1 1 2 2 | 5 2 2 2 | 28 25 | 1781 | -0.015627 | | 1 1 2 2 | 5 3 2 2 | 28 26 | 1782 | 0.014238 | | 1 1 2 2 | 4 4 2 2 | 27 27 | 1756 | -0.013129 | | 1 1 2 2 | 5 4 2 2 | 28 27 | 1783 | -0.023019 | | 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.013811 | | 4 1 3 2 | 1 3 2 2 | 33 26 | 1932 | 0.006543 | | 4 1 3 2 | 1 5 2 2 | 33 28 | 1934 | 0.008793 | | 4 4 3 3 | 1 1 2 2 | 33 33 | 1939 | 0.012913 | | 3 3 1 1 | 1 1 4 4 | 10 10 | 1994 | -0.011869 | | 3 3 1 1 | 2 1 4 4 | 11 10 | 2004 | 0.010440 | | 3 3 1 1 | 2 1 5 4 | 14 10 | 2040 | 0.018278 | | 3 3 1 1 | 1 2 5 4 | 13 11 | 2028 | 0.009174 | | 3 3 1 1 | 2 1 5 5 | 14 13 | 2043 | -0.021976 | | 3 3 1 1 | 3 1 5 5 | 15 13 | 2057 | -0.006568 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.028825 | | 4 3 2 1 | 1 1 2 5 | 17 13 | 2088 | -0.020543 | | 1 3 3 1 | 2 1 2 4 | 27 10 | 2300 | -0.013829 | | 1 3 3 1 | 3 1 2 4 | 28 10 | 2327 | 0.007648 | | 1 3 3 1 | 4 1 2 4 | 29 10 | 2355 | 0.016568 | | 1 3 3 1 | 1 1 2 5 | 26 13 | 2277 | -0.007715 | | 1 3 3 1 | 2 1 2 5 | 27 13 | 2303 | 0.012441 | | 1 3 3 1 | 4 1 2 5 | 29 13 | 2358 | -0.017488 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | 0.012033 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.008325 | | 1 3 3 1 | 3 2 2 5 | 28 14 | 2331 | -0.006752 | | 1 3 3 1 | 4 2 2 5 | 29 14 | 2359 | 0.007750 | | 1 3 3 1 | 5 2 2 5 | 30 14 | 2388 | -0.009458 | | 4 4 2 2 | 1 1 2 2 | 17 17 | 2092 | -0.012913 | | 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.013811 | | 1 4 3 2 | 3 1 2 2 | 28 17 | 2334 | -0.006543 | | 1 4 3 2 | 5 1 2 2 | 30 17 | 2391 | -0.008793 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.021053 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.024959 | | 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.029716 | | 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.028008 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.019296 | | 1 1 3 3 | 5 2 2 2 | 30 27 | 2401 | 0.015627 | | 1 1 3 3 | 5 3 2 2 | 30 28 | 2402 | -0.014238 | | 1 1 3 3 | 4 4 2 2 | 29 29 | 2374 | 0.013129 | | 1 1 3 3 | 5 4 2 2 | 30 29 | 2403 | -0.023019 | | 3 4 2 1 | 1 1 2 4 | 9 4 | 2540 | 0.020814 | | 3 4 2 1 | 1 1 2 5 | 9 5 | 2541 | -0.018295 | | 2 4 3 1 | 1 1 2 4 | 15 4 | 2609 | -0.020814 | | 2 4 3 1 | 1 1 2 5 | 15 5 | 2610 | 0.018295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.197571 Printed all double excitations greater than 0.006215 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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 0.5912601795 16.0890079120 2 0.7291729838 19.8418062185 3 0.7775086723 21.1570872079 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.135689559117054 @@ 1 2 -457.997776754772190 @@ 1 3 -457.949441066324596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6765 % Double Excitation Contribution (+/-): 0.2166 % / 1.1069 % ||T1||/||T2|| : 8.6347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.980985 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.038367 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.027955 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034220 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.027955 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4130 % Double Excitation Contribution (+/-): 0.1100 % / 0.4769 % ||T1||/||T2|| : 13.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.815303 | | 2 2 | 1 2 | 44 | | -0.377275 | | 3 3 | 1 2 | 50 | | -0.377275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.017887 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.016898 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.015934 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.016898 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.015934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.015323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3489 % Double Excitation Contribution (+/-): 0.1160 % / 0.5351 % ||T1||/||T2|| : 12.3526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.517998 | | 2 2 | 1 2 | 44 | | 0.580850 | | 3 3 | 1 2 | 50 | | 0.580829 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006094 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.005607 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010007 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.008855 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | 0.003473 | | 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.003598 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004162 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.013017 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | 0.003272 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005448 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003384 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006703 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007870 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003778 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004379 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.005740 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005162 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004198 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005019 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.011711 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006291 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.012721 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003517 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.007900 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006296 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005404 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003452 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006101 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003689 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004136 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005447 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003384 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006703 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007870 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003778 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004379 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.005740 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005161 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004198 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005019 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.011711 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006291 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.012721 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003517 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.007899 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006296 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005404 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003452 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006101 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003689 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004136 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011581 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003733 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003733 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005175 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006709 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004381 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010557 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007320 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005536 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011389 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.004874 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005711 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008002 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007318 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011540 | | 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003354 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003567 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007386 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.013660 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005425 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004780 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003778 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011389 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005404 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011540 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003452 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004780 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.005836 | | 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.003777 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.006150 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.010564 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003884 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.006150 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.010564 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009779 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003884 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006709 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004380 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010557 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003778 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011389 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005404 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011540 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003452 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004780 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007320 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005535 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011389 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.004874 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005711 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008002 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007318 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011540 | | 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003354 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003567 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007386 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.013660 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005425 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004780 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.006149 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.010564 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003884 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.005836 | | 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.003777 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.006149 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.010564 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003884 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.003228 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.4288623366 11.6699378144 2 0.6456552106 17.5691720036 3 0.8831899696 24.0328215925 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.298087402000476 @@ 2 2 -458.081294527973171 @@ 2 3 -457.843759769025610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1487 % Double Excitation Contribution : 2.8513 % ||T1||/||T2|| : 5.8371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.982927 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.079181 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.034465 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.054613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5228 % Double Excitation Contribution : 2.4772 % ||T1||/||T2|| : 6.2744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042740 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.032601 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.048374 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.049933 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032464 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2905 % Double Excitation Contribution : 3.7095 % ||T1||/||T2|| : 5.0949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.963273 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.039019 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.046623 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.066699 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.041516 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.042704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196255 Printed all double excitations greater than 0.038520 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.4142070737 11.2711478236 2 0.5953468232 16.2002111439 3 0.8501300841 23.1332163460 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.312742664950520 @@ 2 2 -458.131602915415385 @@ 2 3 -457.876819654533620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2159 % Double Excitation Contribution (+/-): 0.1646 % / 0.6196 % ||T1||/||T2|| : 11.2486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.990599 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030911 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018725 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4828 % Double Excitation Contribution (+/-): 0.0736 % / 0.4436 % ||T1||/||T2|| : 13.8693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.969266 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.021486 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015437 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016682 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0972 % Double Excitation Contribution (+/-): 0.1293 % / 0.7735 % ||T1||/||T2|| : 10.4768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.954550 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.019882 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.026762 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.026339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019004 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.4288623366 11.6699378144 2 0.6456552106 17.5691720036 3 0.8831899696 24.0328215925 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.298087402000476 @@ 3 2 -458.081294527973171 @@ 3 3 -457.843759769025610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1487 % Double Excitation Contribution : 2.8513 % ||T1||/||T2|| : 5.8371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.982927 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.054613 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.079181 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.034465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5228 % Double Excitation Contribution : 2.4772 % ||T1||/||T2|| : 6.2744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973882 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.032601 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032464 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042740 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.048374 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.049933 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2905 % Double Excitation Contribution : 3.7095 % ||T1||/||T2|| : 5.0949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.963273 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.041516 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.042704 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.039019 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.046623 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.066699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196255 Printed all double excitations greater than 0.038520 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.4142070737 11.2711478236 2 0.5953468232 16.2002111439 3 0.8501300841 23.1332163460 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.312742664950520 @@ 3 2 -458.131602915415385 @@ 3 3 -457.876819654533676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2159 % Double Excitation Contribution (+/-): 0.1646 % / 0.6196 % ||T1||/||T2|| : 11.2486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.990599 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028194 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030911 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4828 % Double Excitation Contribution (+/-): 0.0736 % / 0.4436 % ||T1||/||T2|| : 13.8693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.969266 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015437 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016682 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.021486 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0972 % Double Excitation Contribution (+/-): 0.1293 % / 0.7735 % ||T1||/||T2|| : 10.4768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.954550 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.019882 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.026762 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.026339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019004 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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 0.8403319493 22.8665955366 2 0.8414921074 22.8981650441 3 0.9532709385 25.9398217627 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.886617789288835 @@ 4 2 -457.885457631201461 @@ 4 3 -457.773678800138669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3377 % Double Excitation Contribution : 2.6623 % ||T1||/||T2|| : 6.0467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.694276 | | 3 2 | 1 2 | 9 | | 0.694275 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007563 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019453 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007563 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009469 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009469 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024015 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006845 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019453 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024015 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006845 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014516 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008730 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.029928 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.029928 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006651 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012813 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.021630 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.021630 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014101 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008897 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010514 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.029928 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.021630 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006651 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014101 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014516 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012813 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008897 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008730 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.029928 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.021630 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010514 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029146 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.019161 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023810 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014603 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.008154 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029146 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029146 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014603 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.019161 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.019161 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.008154 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029146 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.019161 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.023810 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.023810 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.023810 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021217 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019152 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021217 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.023712 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010907 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006772 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.012729 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013290 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010593 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019152 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.023712 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007486 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006954 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007917 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.012729 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021217 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019152 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021217 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.023712 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007486 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013290 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010593 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019152 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.023712 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.010907 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.006772 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007917 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.012729 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006954 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.012729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.006527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1950 % Double Excitation Contribution : 2.8050 % ||T1||/||T2|| : 5.8865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.695243 | | 3 2 | 1 2 | 9 | | 0.695243 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.042023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197175 Printed all double excitations greater than 0.033496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3707 % Double Excitation Contribution : 2.6293 % ||T1||/||T2|| : 6.0854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.694913 | | 3 2 | 2 2 | 10 | | -0.694913 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012833 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012833 | | 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.008974 | | 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.008974 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.014981 | | 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015213 | | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.031875 | | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009064 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.031875 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.006701 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011374 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.025860 | | 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.030405 | | 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.030405 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.031875 | | 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.030405 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.006701 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.014981 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011374 | | 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015213 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.025860 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.031875 | | 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.030405 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009064 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.013298 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016307 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007561 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013602 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.013298 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.013298 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016307 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016307 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.013298 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016307 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007561 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013602 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007561 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007561 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013602 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013602 | | 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.022771 | | 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.023872 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010648 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022423 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.012026 | | 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.011946 | | 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.022771 | | 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.006728 | | 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.007520 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.009728 | | 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014798 | | 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011663 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.008994 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.007926 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010648 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008837 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009338 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.022322 | | 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.023872 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.009728 | | 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.011892 | | 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013041 | | 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020055 | | 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.022771 | | 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.023872 | | 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007411 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010648 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008837 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.008994 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.007926 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010648 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022423 | | 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007411 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.012026 | | 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.011946 | | 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.022771 | | 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.006728 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.009728 | | 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020055 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009338 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.022322 | | 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.023872 | | 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.007520 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.009728 | | 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014798 | | 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.011892 | | 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013041 | | 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197353 Printed all double excitations greater than 0.006486 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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 0.8054740661 21.9180642831 2 0.8409510316 22.8834416213 3 0.9122592947 24.8238381661 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.921475672528800 @@ 4 2 -457.885998707049680 @@ 4 3 -457.814690443940663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4045 % Double Excitation Contribution (+/-): 0.0931 % / 0.5024 % ||T1||/||T2|| : 12.9197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699821 | | 3 2 | 1 2 | 9 | | 0.699821 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003533 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009241 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003533 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004578 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004523 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004578 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011174 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003308 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004523 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009241 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011174 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003308 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008317 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006809 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007502 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006216 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005022 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014631 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003121 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003439 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.005927 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005868 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.007914 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003510 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004715 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010815 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006551 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003698 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003361 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003776 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004890 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005022 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014631 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003439 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004715 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010815 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003121 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006551 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008317 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.005927 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003698 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006809 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.005868 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003361 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007502 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.007914 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003776 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006216 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004890 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003510 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007577 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004575 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004641 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007454 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.004419 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.014144 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007577 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007454 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.009631 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003240 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.004419 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013496 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.014144 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.009631 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006708 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.011695 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004575 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003240 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008629 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.011695 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004641 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003948 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004355 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.010777 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012458 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003184 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003722 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004069 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003284 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003235 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006508 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006288 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006170 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009575 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006283 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004640 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004363 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006614 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003980 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006235 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004313 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003254 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003868 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003097 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005128 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004313 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003254 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003868 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003097 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003948 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004355 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.010777 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006283 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004640 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003235 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006508 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006288 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006170 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009575 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012458 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003184 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003722 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005128 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004069 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003980 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006235 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004363 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006614 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.003087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1197 % Double Excitation Contribution (+/-): 0.1220 % / 0.7583 % ||T1||/||T2|| : 10.6111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701012 | | 3 2 | 1 2 | 9 | | -0.701012 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.027345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4821 % Double Excitation Contribution (+/-): 0.0632 % / 0.4546 % ||T1||/||T2|| : 13.8601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.695774 | | 3 2 | 2 2 | 10 | | 0.695774 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016349 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014393 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -458.7269497386012063 Iter. 1: Coupled cluster CC3 energy : -458.7290240713361982 Iter. 2: Coupled cluster CC3 energy : -458.7291498767993971 Iter. 3: Coupled cluster CC3 energy : -458.7291690204638712 Iter. 4: Coupled cluster CC3 energy : -458.7291687802378988 Iter. 5: Coupled cluster CC3 energy : -458.7291689041078371 Iter. 6: Coupled cluster CC3 energy : -458.7291689018611578 CC3 energy converged to within 0.10D-07 is -458.729168901861 Final 2-norm of the CC vector function: 1.53611694D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.5595894653 Total RSTAR energy: -458.7269497386 Total CC3 energy: -458.7291689019 +--------------------------------------------+ ! 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: 2705 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= 0.841492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6043493851 16.4451833139 2 0.8128080707 22.1176327018 3 0.8392177559 22.8362767913 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.124819516800528 @@ 1 2 -457.916360831124166 @@ 1 3 -457.889951145973214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4678 % Double Excitation Contribution : 5.5322 % ||T1||/||T2|| : 4.1323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969032 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091208 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.059069 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073236 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.059069 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073236 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.048491 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.048491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194389 Printed all double excitations greater than 0.047041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4456 % Double Excitation Contribution : 4.5544 % ||T1||/||T2|| : 4.5778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.884155 | | 2 2 | 1 2 | 44 | | 0.256218 | | 3 3 | 1 2 | 50 | | 0.256218 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.084012 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042909 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042909 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049141 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.046685 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.046685 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049141 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.046685 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.046685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2244 % Double Excitation Contribution : 2.7756 % ||T1||/||T2|| : 5.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.695307 | | 3 3 | 1 2 | 50 | | 0.695307 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.035847 | | 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.035847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197205 Printed all double excitations greater than 0.033320 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= 0.839218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604350 16.445189 2 0.812809 22.117659 3 0.839220 22.836330 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 -457.889949205205028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4678 % Double Excitation Contribution : 5.5322 % ||T1||/||T2|| : 4.1323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969032 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091208 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.059069 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073236 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.059069 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073236 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.048491 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.048491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194389 Printed all double excitations greater than 0.047041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4456 % Double Excitation Contribution : 4.5544 % ||T1||/||T2|| : 4.5778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.884155 | | 2 2 | 1 2 | 44 | | 0.256218 | | 3 3 | 1 2 | 50 | | 0.256218 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.084012 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042909 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042909 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049141 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.046685 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.046685 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049141 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.046685 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.046685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2244 % Double Excitation Contribution : 2.7756 % ||T1||/||T2|| : 5.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.695307 | | 3 3 | 1 2 | 50 | | 0.695307 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.035847 | | 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.035847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197205 Printed all double excitations greater than 0.033320 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= 0.812809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604363 16.445556 2 0.812824 22.118073 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -457.916344646964035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4734 % Double Excitation Contribution : 5.5266 % ||T1||/||T2|| : 4.1345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969062 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.091157 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.059018 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073200 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.059018 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073200 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.048470 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.048470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194395 Printed all double excitations greater than 0.047017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4483 % Double Excitation Contribution : 4.5517 % ||T1||/||T2|| : 4.5793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.884179 | | 2 2 | 1 2 | 44 | | 0.256206 | | 3 3 | 1 2 | 50 | | 0.256206 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.083988 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042896 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042896 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049126 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | 0.046673 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | -0.046673 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049126 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | -0.046673 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.046673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042670 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.604363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604448 16.447865 Converged root to diff. -0.000085 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.124720979891265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5153 % Double Excitation Contribution : 5.4847 % ||T1||/||T2|| : 4.1512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969276 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.090812 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.058646 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.072930 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.058646 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.072930 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.048289 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.048289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194438 Printed all double excitations greater than 0.046839 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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= 0.777509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5907309353 16.0746064456 2 0.7281567978 19.8141543908 3 0.7763681683 21.1260525170 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.138437966545723 @@ 1 2 -458.001012104033521 @@ 1 3 -457.952800733525294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5105 % Double Excitation Contribution (+/-): 0.2445 % / 1.2450 % ||T1||/||T2|| : 8.1325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.980091 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040941 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.030464 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036335 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.030464 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3813 % Double Excitation Contribution (+/-): 0.1155 % / 0.5032 % ||T1||/||T2|| : 12.6741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.810164 | | 2 2 | 1 2 | 44 | | -0.382825 | | 3 3 | 1 2 | 50 | | -0.382825 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018480 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017286 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016425 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017286 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2994 % Double Excitation Contribution (+/-): 0.1223 % / 0.5783 % ||T1||/||T2|| : 11.9053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.522955 | | 2 2 | 1 2 | 44 | | 0.578642 | | 3 3 | 1 2 | 50 | | 0.578630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006386 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.005927 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010374 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.009159 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | 0.003498 | | 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.003706 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004258 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.013610 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | 0.003351 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005598 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003538 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006916 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.008145 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003688 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004957 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.006469 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005359 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004415 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005581 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.012248 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006621 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013422 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003547 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008239 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006578 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005361 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003513 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006264 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003700 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004246 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005598 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003538 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006916 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.008145 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003688 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004957 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.006469 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005359 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004415 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005581 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.012248 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006621 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013422 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003547 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008239 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006578 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005361 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003513 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006264 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003700 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004246 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011786 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003796 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003796 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005406 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006833 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004523 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010831 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007465 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005625 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011572 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005001 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005970 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008528 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007500 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011768 | | 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003437 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003540 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.008111 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.014274 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005675 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004811 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003688 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011572 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005361 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011768 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003513 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004811 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.006548 | | 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.004081 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.006699 | | 1 1 2 2 | 3 2 2 2 | 26 25 | (-) 1728 | -0.003573 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.011058 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004109 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.006699 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.011058 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009954 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004109 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006833 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004523 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010831 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003688 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011572 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005361 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011768 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003513 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004811 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007465 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005625 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011572 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005001 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005970 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008528 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007500 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011768 | | 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003437 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003540 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.008111 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.014274 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005674 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004811 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.006699 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.011058 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004109 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.006548 | | 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.004081 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.006699 | | 1 1 3 3 | 3 2 2 2 | 28 27 | (-) 2344 | -0.003573 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.011058 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004109 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.003348 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= 0.776368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590730 16.074584 2 0.728157 19.814164 3 0.776368 21.126061 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 -457.952800423998326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5105 % Double Excitation Contribution (+/-): 0.2445 % / 1.2450 % ||T1||/||T2|| : 8.1325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.980091 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040941 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.030464 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036335 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.030464 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3813 % Double Excitation Contribution (+/-): 0.1155 % / 0.5032 % ||T1||/||T2|| : 12.6741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.810166 | | 2 2 | 1 2 | 44 | | -0.382822 | | 3 3 | 1 2 | 50 | | -0.382822 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018480 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017286 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016425 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017286 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2994 % Double Excitation Contribution (+/-): 0.1223 % / 0.5783 % ||T1||/||T2|| : 11.9053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.522952 | | 2 2 | 1 2 | 44 | | 0.578643 | | 3 3 | 1 2 | 50 | | 0.578631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.006386 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.005927 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010374 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | -0.009159 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | 0.003498 | | 1 1 1 1 | 1 3 5 4 | 33 27 | (-) 555 | -0.003706 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.004258 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.013610 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | 0.003350 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005598 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003538 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006916 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.008145 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | 0.003688 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.004957 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.006469 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005359 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004415 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005581 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.012248 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006621 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013422 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | 0.003547 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | -0.008239 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | 0.006578 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | -0.005361 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | 0.003513 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | 0.006264 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.003700 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.004246 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005598 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003538 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006916 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.008145 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | -0.003688 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.004957 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.006469 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005359 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004415 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005581 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.012248 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006621 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013422 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | 0.003547 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | -0.008239 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | 0.006578 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | 0.005361 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | -0.003513 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | 0.006264 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.003700 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.004246 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011786 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003796 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003796 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005406 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006833 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004523 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010831 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007465 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | 0.005625 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.011572 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | -0.005001 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005970 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008528 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | -0.007500 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | 0.011768 | | 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | 0.003437 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.003540 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.008111 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.014274 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | 0.005675 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | -0.004811 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | 0.003688 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.011572 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | -0.005361 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | -0.011768 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | 0.003513 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | 0.004811 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.006548 | | 1 1 2 2 | 3 1 2 2 | 26 24 | (-) 1727 | 0.004081 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | -0.006699 | | 1 1 2 2 | 3 2 2 2 | 26 25 | (-) 1728 | -0.003573 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | 0.011058 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004109 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.006699 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | -0.011058 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009954 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004109 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006833 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004523 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010831 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | 0.003688 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.011572 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | -0.005361 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | -0.011768 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | 0.003513 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | 0.004811 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007465 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | 0.005625 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.011572 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.005001 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005970 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008528 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | -0.007500 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | -0.011768 | | 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | 0.003437 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.003540 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.008111 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.014274 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | 0.005674 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | 0.004811 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.006699 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | 0.011058 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004109 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.006548 | | 1 1 3 3 | 3 1 2 2 | 28 26 | (-) 2343 | 0.004081 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | 0.006699 | | 1 1 3 3 | 3 2 2 2 | 28 27 | (-) 2344 | -0.003573 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | -0.011058 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004109 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.004258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.003348 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= 0.728157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590746 16.075003 2 0.728172 19.814559 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.000997252098159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5130 % Double Excitation Contribution (+/-): 0.2440 % / 1.2430 % ||T1||/||T2|| : 8.1394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.980107 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040906 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.030423 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036308 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.030423 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3813 % Double Excitation Contribution (+/-): 0.1155 % / 0.5032 % ||T1||/||T2|| : 12.6742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.810166 | | 2 2 | 1 2 | 44 | | -0.382824 | | 3 3 | 1 2 | 50 | | -0.382824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.018480 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.017286 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016424 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.017286 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015731 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.590746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.590791 16.076244 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.138377800006253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5205 % Double Excitation Contribution (+/-): 0.2428 % / 1.2367 % ||T1||/||T2|| : 8.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.980148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.040799 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.030299 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036221 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.030299 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024327 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.883190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4279775606 11.6458618356 2 0.6437821581 17.5182036503 3 0.8818954494 23.9975959066 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.301191341229242 @@ 2 2 -458.085386743806566 @@ 2 3 -457.847273452464435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8646 % Double Excitation Contribution : 3.1354 % ||T1||/||T2|| : 5.5583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.981450 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.083918 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.035942 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.059052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3662 % Double Excitation Contribution : 2.6338 % ||T1||/||T2|| : 6.0802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973102 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043723 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033520 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050316 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.052495 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032943 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9812 % Double Excitation Contribution : 4.0188 % ||T1||/||T2|| : 4.8870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.961167 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042503 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.049098 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.069258 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.043101 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195940 Printed all double excitations greater than 0.040094 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= 0.881895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427978 11.645873 2 0.643783 17.518231 3 0.881896 23.997611 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 -457.847272887008046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8646 % Double Excitation Contribution : 3.1354 % ||T1||/||T2|| : 5.5583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.981450 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.083918 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.035942 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.059052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3662 % Double Excitation Contribution : 2.6338 % ||T1||/||T2|| : 6.0802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043723 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033520 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050316 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.052495 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032943 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9812 % Double Excitation Contribution : 4.0188 % ||T1||/||T2|| : 4.8870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.961167 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042503 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.049098 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.069258 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.043101 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195940 Printed all double excitations greater than 0.040094 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= 0.643783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428089 11.648888 2 0.643965 17.523172 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= 0.643965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428089 11.648887 2 0.643965 17.523168 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 -458.085204295481617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8875 % Double Excitation Contribution : 3.1125 % ||T1||/||T2|| : 5.5793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.981571 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.083520 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.035836 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.058668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.035285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3774 % Double Excitation Contribution : 2.6226 % ||T1||/||T2|| : 6.0935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.973166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.043653 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.033462 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.050191 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.052285 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.032910 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.032910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032389 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428179 11.651356 Converged root to diff. -0.000091 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.300989421352028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9051 % Double Excitation Contribution : 3.0949 % ||T1||/||T2|| : 5.5957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.981662 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.083210 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.035760 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.058374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035185 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.850130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4134539715 11.2506548705 2 0.5939125258 16.1611819258 3 0.8492140622 23.1082901228 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.315714930402464 @@ 2 2 -458.135256376093878 @@ 2 3 -457.879954839668017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1369 % Double Excitation Contribution (+/-): 0.1818 % / 0.6813 % ||T1||/||T2|| : 10.7174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.990144 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032750 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020412 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4550 % Double Excitation Contribution (+/-): 0.0763 % / 0.4687 % ||T1||/||T2|| : 13.5093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.969098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022308 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015858 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016929 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.1405 % / 0.8413 % ||T1||/||T2|| : 10.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.953443 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021633 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.028077 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.027371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019817 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= 0.849214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413454 11.250652 2 0.593913 16.161195 3 0.849214 23.108291 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 -457.879954824877359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1369 % Double Excitation Contribution (+/-): 0.1818 % / 0.6813 % ||T1||/||T2|| : 10.7174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.990144 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032750 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020412 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4550 % Double Excitation Contribution (+/-): 0.0763 % / 0.4687 % ||T1||/||T2|| : 13.5093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.969098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022308 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015858 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016929 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.1405 % / 0.8413 % ||T1||/||T2|| : 10.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.953443 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.021633 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.028077 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.027371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019817 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= 0.593913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413560 11.253546 2 0.594082 16.165807 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= 0.594082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413560 11.253546 2 0.594082 16.165805 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 -458.135086480035966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1436 % Double Excitation Contribution (+/-): 0.1803 % / 0.6761 % ||T1||/||T2|| : 10.7594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.990184 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032587 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020251 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4571 % Double Excitation Contribution (+/-): 0.0760 % / 0.4669 % ||T1||/||T2|| : 13.5352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.969127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.022248 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015831 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.016910 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.016910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014736 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413630 11.255443 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.315538951525014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1475 % Double Excitation Contribution (+/-): 0.1794 % / 0.6731 % ||T1||/||T2|| : 10.7846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.990208 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032495 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020163 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.030105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018466 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.883190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4279775606 11.6458618356 2 0.6437821581 17.5182036503 3 0.8818954494 23.9975959066 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.301191341229298 @@ 3 2 -458.085386743806566 @@ 3 3 -457.847273452464492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8646 % Double Excitation Contribution : 3.1354 % ||T1||/||T2|| : 5.5583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.981450 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.059052 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.083918 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.035942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3662 % Double Excitation Contribution : 2.6338 % ||T1||/||T2|| : 6.0802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973102 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033520 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032943 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043723 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050316 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.052495 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9812 % Double Excitation Contribution : 4.0188 % ||T1||/||T2|| : 4.8870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.961167 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.043101 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043697 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042503 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.049098 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.069258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195940 Printed all double excitations greater than 0.040094 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= 0.881895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427978 11.645873 2 0.643783 17.518231 3 0.881896 23.997611 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 -457.847272887008046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8646 % Double Excitation Contribution : 3.1354 % ||T1||/||T2|| : 5.5583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.981450 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.059052 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.083918 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.035942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3662 % Double Excitation Contribution : 2.6338 % ||T1||/||T2|| : 6.0802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973103 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033520 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032943 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043723 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050316 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.052495 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9812 % Double Excitation Contribution : 4.0188 % ||T1||/||T2|| : 4.8870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.961167 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.043101 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043697 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042503 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.049098 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | -0.069258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195940 Printed all double excitations greater than 0.040094 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= 0.643783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428089 11.648888 2 0.643965 17.523172 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= 0.643965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428089 11.648887 2 0.643965 17.523168 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 -458.085204295481617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8875 % Double Excitation Contribution : 3.1125 % ||T1||/||T2|| : 5.5793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.981571 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.058668 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.083520 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.035836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196863 Printed all double excitations greater than 0.035285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3774 % Double Excitation Contribution : 2.6226 % ||T1||/||T2|| : 6.0935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.973166 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.033462 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.032910 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.043653 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.050191 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.052285 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.032910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032389 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428179 11.651356 Converged root to diff. -0.000091 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.300989421352085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9051 % Double Excitation Contribution : 3.0949 % ||T1||/||T2|| : 5.5957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.981662 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.058374 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.083210 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.035760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035185 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.850130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4134539715 11.2506548705 2 0.5939125258 16.1611819258 3 0.8492140622 23.1082901228 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.315714930402464 @@ 3 2 -458.135256376093878 @@ 3 3 -457.879954839668017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1369 % Double Excitation Contribution (+/-): 0.1818 % / 0.6813 % ||T1||/||T2|| : 10.7174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.990144 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030411 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032750 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4550 % Double Excitation Contribution (+/-): 0.0763 % / 0.4687 % ||T1||/||T2|| : 13.5093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.969098 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015858 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016929 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022308 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.1405 % / 0.8413 % ||T1||/||T2|| : 10.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.953443 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021633 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.028077 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.027371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019817 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= 0.849214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413454 11.250652 2 0.593913 16.161195 3 0.849214 23.108291 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 -457.879954824877359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1369 % Double Excitation Contribution (+/-): 0.1818 % / 0.6813 % ||T1||/||T2|| : 10.7174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.990144 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030411 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032750 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4550 % Double Excitation Contribution (+/-): 0.0763 % / 0.4687 % ||T1||/||T2|| : 13.5093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.969098 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015858 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016929 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022308 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0182 % Double Excitation Contribution (+/-): 0.1405 % / 0.8413 % ||T1||/||T2|| : 10.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.953443 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.021633 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.028077 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | 0.027371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019817 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= 0.593913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413560 11.253546 2 0.594082 16.165807 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= 0.594082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413560 11.253546 2 0.594082 16.165805 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 -458.135086480035966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1436 % Double Excitation Contribution (+/-): 0.1803 % / 0.6761 % ||T1||/||T2|| : 10.7594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.990184 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030214 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032587 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4571 % Double Excitation Contribution (+/-): 0.0760 % / 0.4669 % ||T1||/||T2|| : 13.5352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.969127 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015831 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.016910 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.022248 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.016910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014736 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413630 11.255443 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.315538951525014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1475 % Double Excitation Contribution (+/-): 0.1794 % / 0.6731 % ||T1||/||T2|| : 10.7846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.990208 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.030105 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032495 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018466 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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= 0.953271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8383324138 22.8121854063 2 0.8391016019 22.8331160799 3 0.9514431407 25.8900848567 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.890836488108789 @@ 4 2 -457.890067299983400 @@ 4 3 -457.777725761118859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1747 % Double Excitation Contribution : 2.8253 % ||T1||/||T2|| : 5.8647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.693560 | | 3 2 | 1 2 | 9 | | 0.693560 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007842 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019743 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007842 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009872 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009872 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024649 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006781 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019743 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024649 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006781 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014911 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008998 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030434 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030434 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007190 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013377 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022024 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022024 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014485 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009173 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010655 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030434 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022024 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007190 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014485 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014911 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013377 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009173 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008998 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030434 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022024 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010655 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029627 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020187 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024157 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018251 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009007 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029627 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029627 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018251 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020187 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020187 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009007 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029627 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020187 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024157 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024157 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024157 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021858 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019857 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021858 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.024349 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011195 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007140 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013201 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013764 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010939 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019857 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.024349 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007930 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007401 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008271 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013201 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021858 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019857 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021858 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.024349 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007930 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013764 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010939 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019857 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.024349 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011195 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007140 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008271 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013201 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007401 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.006723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7021 % Double Excitation Contribution : 3.2979 % ||T1||/||T2|| : 5.4150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693436 | | 3 2 | 1 2 | 9 | | 0.693436 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.063019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2512 % Double Excitation Contribution : 2.7488 % ||T1||/||T2|| : 5.9480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.694235 | | 3 2 | 2 2 | 10 | | -0.694235 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012942 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012942 | | 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.008920 | | 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.008920 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.015476 | | 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015523 | | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032445 | | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009314 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032445 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.007117 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011757 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.026590 | | 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.031086 | | 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.031086 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032445 | | 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.031086 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.007117 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.015476 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011757 | | 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015523 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.026590 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032445 | | 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.031086 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009314 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.014064 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016548 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007732 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013557 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.014064 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.014064 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016548 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016548 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.014064 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016548 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007732 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013557 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007732 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007732 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013557 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013557 | | 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023408 | | 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024669 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.011171 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022844 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.012456 | | 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.012089 | | 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023408 | | 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.006970 | | 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.007493 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.009800 | | 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014925 | | 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011733 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009783 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008173 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.011171 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008989 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009439 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.022715 | | 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024669 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.009800 | | 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012112 | | 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013161 | | 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020236 | | 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023408 | | 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024669 | | 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007560 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.011171 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008989 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009783 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008173 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.011171 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022844 | | 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007560 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.012456 | | 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.012089 | | 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023408 | | 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.006970 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.009800 | | 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020236 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009439 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.022715 | | 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024669 | | 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.007493 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.009800 | | 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014925 | | 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012112 | | 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013161 | | 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.006632 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= 0.951443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838334 22.812222 2 0.839103 22.833168 3 0.951445 25.890122 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 -457.777724394349946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1747 % Double Excitation Contribution : 2.8253 % ||T1||/||T2|| : 5.8647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.693560 | | 3 2 | 1 2 | 9 | | 0.693560 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007842 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019743 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007842 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009872 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009872 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024649 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006781 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019743 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024649 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006781 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014911 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008998 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030434 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030434 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007190 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013377 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022024 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022024 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014485 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009173 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010655 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030434 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022024 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007190 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014485 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014911 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013377 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009173 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008998 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030434 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022024 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010655 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029627 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020187 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024157 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018251 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.009007 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029627 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029627 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018251 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020187 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020187 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.009007 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029627 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020187 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024157 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024157 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024157 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021858 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019857 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021858 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.024349 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011195 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007140 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013201 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013764 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010939 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019857 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.024349 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007930 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007401 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008271 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013201 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021858 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019857 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021858 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.024349 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007930 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013764 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010939 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019857 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.024349 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011195 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007140 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008271 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013201 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007401 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.006723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7021 % Double Excitation Contribution : 3.2979 % ||T1||/||T2|| : 5.4150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693436 | | 3 2 | 1 2 | 9 | | 0.693436 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.063019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2512 % Double Excitation Contribution : 2.7488 % ||T1||/||T2|| : 5.9480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.694235 | | 3 2 | 2 2 | 10 | | -0.694235 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012942 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012942 | | 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.008920 | | 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.008920 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.015477 | | 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | -0.015523 | | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.032445 | | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.009314 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032445 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | -0.007117 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.011757 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.026590 | | 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | -0.031086 | | 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | 0.031086 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032445 | | 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.031086 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.007117 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.015477 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.011757 | | 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | 0.015523 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.026590 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.032445 | | 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | -0.031086 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.009314 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.014064 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.016548 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007732 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | 0.013557 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.014064 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.014064 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.016548 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.016548 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.014064 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.016548 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007732 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | 0.013557 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007732 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007732 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | 0.013557 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | -0.013557 | | 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | -0.023408 | | 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | 0.024669 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.011171 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022844 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.012456 | | 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | -0.012089 | | 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | 0.023408 | | 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | 0.006970 | | 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.007493 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.009800 | | 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014925 | | 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011733 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009783 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.008173 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.011171 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008989 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.009439 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.022715 | | 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | -0.024669 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.009800 | | 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012112 | | 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | 0.013161 | | 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020236 | | 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | 0.023408 | | 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | -0.024669 | | 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | -0.007560 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.011171 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008989 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009783 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.008173 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.011171 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022844 | | 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | 0.007560 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.012456 | | 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | 0.012089 | | 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | 0.023408 | | 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | -0.006970 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.009800 | | 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020236 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.009439 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.022715 | | 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | -0.024669 | | 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.007493 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.009800 | | 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014925 | | 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012112 | | 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | -0.013161 | | 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.006632 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= 0.839103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838420 22.814577 2 0.839220 22.836350 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= 0.839220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838420 22.814575 2 0.839220 22.836347 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.889948559725269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1806 % Double Excitation Contribution : 2.8194 % ||T1||/||T2|| : 5.8709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.693586 | | 3 2 | 1 2 | 9 | | 0.693586 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007838 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019735 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007838 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009860 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009860 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024629 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006781 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019735 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024629 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006781 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014900 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008991 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030419 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030419 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007175 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013358 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022009 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022009 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014479 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009164 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010652 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030419 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022009 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007175 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014479 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014900 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013358 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009164 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008991 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030419 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022009 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010652 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029603 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020160 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024149 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018064 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.008982 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029603 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029603 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018064 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020160 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020160 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.008982 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029603 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020160 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024149 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024149 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024149 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021840 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019837 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021840 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.024323 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011188 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007131 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013193 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013731 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010932 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019837 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.024323 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007916 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007375 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008262 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013193 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021840 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019837 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021840 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.024323 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007916 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013731 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010932 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019837 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.024323 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011188 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007131 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008262 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013193 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007375 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197160 Printed all double excitations greater than 0.006716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7310 % Double Excitation Contribution : 3.2690 % ||T1||/||T2|| : 5.4397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.693546 | | 3 2 | 1 2 | 9 | | 0.693546 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.061618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196704 Printed all double excitations greater than 0.036161 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.838420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838421 22.814590 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 -457.890748127641018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1806 % Double Excitation Contribution : 2.8194 % ||T1||/||T2|| : 5.8709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.693586 | | 3 2 | 1 2 | 9 | | 0.693586 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007838 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019735 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007838 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009860 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009860 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.024629 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.006781 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019735 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.024629 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.006781 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014900 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | 0.008991 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.030419 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030419 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007175 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.013358 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.022009 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.022009 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014479 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.009164 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.010652 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030419 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.022009 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007175 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014479 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.014900 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.013358 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.009164 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | -0.008991 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.030419 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.022009 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.010652 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.029603 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | -0.020160 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024149 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018064 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.008982 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.029603 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029603 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018064 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | -0.020160 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.020160 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | 0.008982 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.029603 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | -0.020160 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024149 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024149 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024149 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | 0.021840 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.019837 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | -0.021840 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.024323 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011188 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007131 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013193 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.013731 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | 0.010932 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.019837 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.024323 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007916 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007375 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008262 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013193 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | -0.021840 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.019837 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021840 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.024323 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007916 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.013731 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.010932 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.019837 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.024323 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011188 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007131 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008262 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013193 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007375 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197160 Printed all double excitations greater than 0.006716 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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= 0.912259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8034963338 21.8642474505 2 0.8385668473 22.8185646675 3 0.9106347482 24.7796320095 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -457.925672568055006 @@ 4 2 -457.890602054564567 @@ 4 3 -457.818534153612688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3616 % Double Excitation Contribution (+/-): 0.0961 % / 0.5423 % ||T1||/||T2|| : 12.4754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699608 | | 3 2 | 1 2 | 9 | | 0.699608 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003651 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009427 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003651 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004763 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004536 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004763 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011493 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003280 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004536 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009427 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011493 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003280 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008610 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006997 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007629 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006374 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004932 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014877 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003242 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003507 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006289 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006017 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008132 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003484 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004639 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010986 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007124 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003825 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003512 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003832 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005102 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004932 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014877 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003507 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004639 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010986 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003242 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007124 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008610 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006289 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003825 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006997 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006017 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003512 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007629 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008132 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003832 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006374 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005102 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003484 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007759 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004591 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004721 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009316 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005060 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015078 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007759 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009316 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010171 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003548 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005060 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013774 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015078 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010171 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006872 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012014 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004591 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003548 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008828 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012014 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004721 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003993 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004349 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011046 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012896 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003248 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003707 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004220 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003435 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003605 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006688 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006453 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006371 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009864 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006344 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004872 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004416 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003227 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006934 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.004045 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006421 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004355 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003342 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003877 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003265 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005239 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004355 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003342 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003877 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003265 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003993 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004349 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011046 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006344 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004872 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003605 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006688 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006453 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006371 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009864 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012896 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003248 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003707 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005239 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004220 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.004045 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006421 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004416 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003227 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006934 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8740 % Double Excitation Contribution (+/-): 0.1470 % / 0.9790 % ||T1||/||T2|| : 9.3705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700109 | | 3 2 | 1 2 | 9 | | -0.700109 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.046478 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.021613 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022860 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.021613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.0658 % / 0.4753 % ||T1||/||T2|| : 13.5571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.695524 | | 3 2 | 2 2 | 10 | | 0.695524 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016577 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014712 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= 0.910635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803497 21.864272 2 0.838568 22.818592 3 0.910636 24.779657 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 -457.818533242022909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3616 % Double Excitation Contribution (+/-): 0.0961 % / 0.5423 % ||T1||/||T2|| : 12.4754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699608 | | 3 2 | 1 2 | 9 | | 0.699608 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003651 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009427 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003651 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004763 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004536 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004763 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011493 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003280 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004536 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009427 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011493 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003280 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008610 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006997 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007629 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006374 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004932 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014877 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003242 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003507 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006289 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006017 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008132 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003484 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004639 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010986 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007124 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003825 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003512 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003832 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005102 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004932 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014877 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003507 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004639 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010986 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003242 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007124 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008610 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006289 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003825 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006997 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006017 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003512 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007629 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008132 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003832 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006374 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005102 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003484 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007759 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004591 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004721 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009316 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005060 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015078 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007759 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009316 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010171 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003548 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005060 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013774 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015078 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010171 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006872 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012014 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004591 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003548 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008828 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012014 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004721 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003993 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004349 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011046 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012896 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003248 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003707 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004220 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003435 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003605 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006688 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006453 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006371 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009864 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006344 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004872 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004416 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003227 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006934 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.004045 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006421 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004355 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003342 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003877 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003265 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005239 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004355 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003342 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003877 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003265 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003993 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004349 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011046 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006344 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004872 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003605 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006688 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006453 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006371 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009864 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012896 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003248 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003707 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005239 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004220 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.004045 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006421 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004416 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003227 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006934 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8740 % Double Excitation Contribution (+/-): 0.1470 % / 0.9790 % ||T1||/||T2|| : 9.3705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700109 | | 3 2 | 1 2 | 9 | | -0.700109 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.046478 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.021613 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022860 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.021613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.0658 % / 0.4753 % ||T1||/||T2|| : 13.5571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.695524 | | 3 2 | 2 2 | 10 | | 0.695525 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.016577 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.016577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014712 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= 0.838568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803554 21.865804 2 0.838653 22.820907 Converged root to diff. -0.000085 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -457.890515989743847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3624 % Double Excitation Contribution (+/-): 0.0960 % / 0.5416 % ||T1||/||T2|| : 12.4837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699612 | | 3 2 | 1 2 | 9 | | 0.699612 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003648 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009419 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003648 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004759 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004532 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004759 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011486 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003281 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004532 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009419 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011486 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003281 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008602 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006994 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007622 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006371 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004930 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014869 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003241 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003507 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006279 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006012 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008127 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003486 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004637 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010982 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007114 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003823 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003510 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003832 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005098 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004930 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014869 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003507 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004637 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010982 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003241 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007114 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008602 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006279 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003823 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006994 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006012 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003510 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007622 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008127 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003832 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006371 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005098 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003486 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007762 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004591 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004719 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009299 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005057 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015054 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007762 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009299 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010160 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003545 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005057 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013769 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015054 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010160 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006868 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012009 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004591 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003545 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008822 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012009 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004719 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003991 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004345 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011042 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012888 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003248 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003709 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004219 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003433 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003597 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006682 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006450 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006369 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009860 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006342 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004869 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004419 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003220 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006930 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.004044 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006419 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004353 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003340 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003875 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003262 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005236 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004353 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003340 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003875 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003262 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003991 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004345 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011042 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006342 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004869 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003597 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006682 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006450 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006369 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009860 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012888 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003248 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003709 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005236 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004219 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.004044 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006419 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004419 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003220 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006930 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8860 % Double Excitation Contribution (+/-): 0.1462 % / 0.9678 % ||T1||/||T2|| : 9.4216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.700156 | | 3 2 | 1 2 | 9 | | -0.700156 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.045528 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.021463 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.022710 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.021463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021109 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.803554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803572 21.866311 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -457.925596718014958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3624 % Double Excitation Contribution (+/-): 0.0960 % / 0.5416 % ||T1||/||T2|| : 12.4837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.699612 | | 3 2 | 1 2 | 9 | | 0.699612 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003648 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009419 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003648 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004759 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004532 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004759 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011486 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003281 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004532 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009419 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011486 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003281 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008602 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006994 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007622 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006371 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004930 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014869 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003241 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.003507 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006279 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.006012 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008127 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003486 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | -0.004637 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.010982 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007114 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003823 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003510 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003832 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005098 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.004930 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014869 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.003507 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | -0.004637 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.010982 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003241 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007114 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008602 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006279 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003823 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.006994 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.006012 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.003510 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007622 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.008127 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003832 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.006371 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.005098 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003486 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007762 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004591 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004719 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009299 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005057 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.015054 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.007762 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009299 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.010160 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.003545 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005057 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.013769 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.015054 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.010160 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006868 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012009 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004591 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.003545 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008822 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012009 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004719 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003991 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004345 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011042 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012888 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003248 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003709 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004219 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003433 | | 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.003597 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.006682 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006450 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.006369 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009860 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.006342 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004869 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004419 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003220 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006930 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.004044 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006419 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.004353 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003340 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003875 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003262 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005236 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.004353 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003340 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003875 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003262 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003991 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004345 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.011042 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.006342 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004869 | | 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.003597 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.006682 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.006450 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.006369 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.009860 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012888 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003248 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003709 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005236 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004219 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.004044 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006419 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004419 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003220 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006930 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003194 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -458.5595894653 Total MP2 energy: -458.7127942873 Total CC2 energy: -458.7131458108 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6156215 | 16.75191 | 135113.294 | 97.01 | | ^1A1 | 2 | 0.8244617 | 22.43474 | 180948.432 | 97.85 | | ^1A1 | 3 | 0.8465523 | 23.03586 | 185796.763 | 98.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.6002807 | 16.33447 | 131746.377 | 99.13 | | ^3A1 | 2 | 0.7330830 | 19.94820 | 160893.117 | 99.68 | | ^3A1 | 3 | 0.7819085 | 21.27681 | 171609.083 | 99.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4321153 | 11.75846 | 94838.356 | 98.03 | | ^1B1 | 2 | 0.6492302 | 17.66645 | 142489.568 | 98.56 | | ^1B1 | 3 | 0.8921203 | 24.27583 | 195797.779 | 98.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4167409 | 11.34010 | 91464.050 | 99.40 | | ^3B1 | 2 | 0.5974780 | 16.25820 | 131131.271 | 99.67 | | ^3B1 | 3 | 0.8577862 | 23.34155 | 188262.312 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4321153 | 11.75846 | 94838.356 | 98.03 | | ^1B2 | 2 | 0.6492302 | 17.66645 | 142489.568 | 98.56 | | ^1B2 | 3 | 0.8921203 | 24.27583 | 195797.779 | 98.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4167409 | 11.34010 | 91464.050 | 99.40 | | ^3B2 | 2 | 0.5974780 | 16.25820 | 131131.271 | 99.67 | | ^3B2 | 3 | 0.8577862 | 23.34155 | 188262.312 | 99.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8461788 | 23.02570 | 185714.778 | 98.64 | | ^1A2 | 2 | 0.8465524 | 23.03586 | 185796.782 | 98.59 | | ^1A2 | 3 | 0.9593290 | 26.10467 | 210548.371 | 98.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8089451 | 22.01252 | 177542.926 | 99.64 | | ^3A2 | 2 | 0.8482596 | 23.08232 | 186171.452 | 99.59 | | ^3A2 | 3 | 0.9159056 | 24.92306 | 201018.046 | 99.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.0975243413 2 ^1A1 -457.8886840840 3 ^1A1 -457.8665934620 1 ^3A1 -458.1128651455 2 ^3A1 -457.9800628251 3 ^3A1 -457.9312372880 1 ^1B1 -458.2810304623 2 ^1B1 -458.0639155609 3 ^1B1 -457.8210254799 1 ^3B1 -458.2964049303 2 ^3B1 -458.1156677734 3 ^3B1 -457.8553595937 1 ^1B2 -458.2810304623 2 ^1B2 -458.0639155609 3 ^1B2 -457.8210254799 1 ^3B2 -458.2964049303 2 ^3B2 -458.1156677734 3 ^3B2 -457.8553595937 1 ^1A2 -457.8669670141 2 ^1A2 -457.8665933761 3 ^1A2 -457.7538168389 1 ^3A2 -457.9042007114 2 ^3A2 -457.8648862523 3 ^3A2 -457.7972401933 Total SCF energy: -458.5595894653 Total RSTAR energy: -458.7131458108 Total CCSD energy: -458.7269497386 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6051601 | 16.46725 | 132817.297 | 95.09 | | ^1A1 | 2 | 0.8138782 | 22.14675 | 178625.614 | 95.79 | | ^1A1 | 3 | 0.8414921 | 22.89816 | 184686.165 | 97.59 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5912602 | 16.08901 | 129766.609 | 98.68 | | ^3A1 | 2 | 0.7291730 | 19.84181 | 160034.970 | 99.41 | | ^3A1 | 3 | 0.7775087 | 21.15709 | 170643.428 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4288623 | 11.66994 | 94124.402 | 97.15 | | ^1B1 | 2 | 0.6456552 | 17.56917 | 141704.938 | 97.52 | | ^1B1 | 3 | 0.8831900 | 24.03282 | 193837.791 | 96.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4142071 | 11.27115 | 90907.944 | 99.22 | | ^3B1 | 2 | 0.5953468 | 16.20021 | 130663.523 | 99.48 | | ^3B1 | 3 | 0.8501301 | 23.13322 | 186581.985 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4288623 | 11.66994 | 94124.402 | 97.15 | | ^1B2 | 2 | 0.6456552 | 17.56917 | 141704.938 | 97.52 | | ^1B2 | 3 | 0.8831900 | 24.03282 | 193837.791 | 96.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4142071 | 11.27115 | 90907.944 | 99.22 | | ^3B2 | 2 | 0.5953468 | 16.20021 | 130663.523 | 99.48 | | ^3B2 | 3 | 0.8501301 | 23.13322 | 186581.985 | 99.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8403319 | 22.86660 | 184431.543 | 97.34 | | ^1A2 | 2 | 0.8414921 | 22.89817 | 184686.168 | 97.20 | | ^1A2 | 3 | 0.9532709 | 25.93982 | 209218.786 | 97.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8054741 | 21.91806 | 176781.122 | 99.40 | | ^3A2 | 2 | 0.8409510 | 22.88344 | 184567.416 | 99.12 | | ^3A2 | 3 | 0.9122593 | 24.82384 | 200217.771 | 99.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.1217896004 2 ^1A1 -457.9130715476 3 ^1A1 -457.8854576474 1 ^3A1 -458.1356895591 2 ^3A1 -457.9977767548 3 ^3A1 -457.9494410663 1 ^1B1 -458.2980874020 2 ^1B1 -458.0812945280 3 ^1B1 -457.8437597690 1 ^3B1 -458.3127426650 2 ^3B1 -458.1316029154 3 ^3B1 -457.8768196545 1 ^1B2 -458.2980874020 2 ^1B2 -458.0812945280 3 ^1B2 -457.8437597690 1 ^3B2 -458.3127426650 2 ^3B2 -458.1316029154 3 ^3B2 -457.8768196545 1 ^1A2 -457.8866177893 2 ^1A2 -457.8854576312 3 ^1A2 -457.7736788001 1 ^3A2 -457.9214756725 2 ^3A2 -457.8859987070 3 ^3A2 -457.8146904439 Total SCF energy: -458.5595894653 Total RSTAR energy: -458.7269497386 Total CC3 energy: -458.7291689019 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6044479 | 16.44786 | 132660.984 | 94.52 | | ^1A1 | 2 | 0.8128243 | 22.11807 | 178394.302 | 95.45 | | ^1A1 | 3 | 0.8392197 | 22.83633 | 184187.432 | 97.22 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5907911 | 16.07624 | 129663.658 | 98.52 | | ^3A1 | 2 | 0.7281716 | 19.81456 | 159815.203 | 99.38 | | ^3A1 | 3 | 0.7763685 | 21.12606 | 170393.184 | 99.30 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4281795 | 11.65136 | 93974.533 | 96.91 | | ^1B1 | 2 | 0.6439646 | 17.52317 | 141333.893 | 97.38 | | ^1B1 | 3 | 0.8818960 | 23.99761 | 193553.801 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4136300 | 11.25544 | 90781.280 | 99.15 | | ^3B1 | 2 | 0.5940824 | 16.16581 | 130386.019 | 99.46 | | ^3B1 | 3 | 0.8492141 | 23.10829 | 186380.945 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4281795 | 11.65136 | 93974.533 | 96.91 | | ^1B2 | 2 | 0.6439646 | 17.52317 | 141333.893 | 97.38 | | ^1B2 | 3 | 0.8818960 | 23.99761 | 193553.801 | 95.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4136300 | 11.25544 | 90781.280 | 99.15 | | ^3B2 | 2 | 0.5940824 | 16.16581 | 130386.019 | 99.46 | | ^3B2 | 3 | 0.8492141 | 23.10829 | 186380.945 | 99.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8384208 | 22.81459 | 184012.089 | 97.18 | | ^1A2 | 2 | 0.8392203 | 22.83635 | 184187.574 | 96.73 | | ^1A2 | 3 | 0.9514445 | 25.89012 | 208817.931 | 97.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8035722 | 21.86631 | 176363.707 | 99.36 | | ^3A2 | 2 | 0.8386529 | 22.82091 | 184063.037 | 98.89 | | ^3A2 | 3 | 0.9106357 | 24.77966 | 199861.424 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.1247209799 2 ^1A1 -457.9163446470 3 ^1A1 -457.8899492052 1 ^3A1 -458.1383778000 2 ^3A1 -458.0009972521 3 ^3A1 -457.9528004240 1 ^1B1 -458.3009894214 2 ^1B1 -458.0852042955 3 ^1B1 -457.8472728870 1 ^3B1 -458.3155389515 2 ^3B1 -458.1350864800 3 ^3B1 -457.8799548249 1 ^1B2 -458.3009894214 2 ^1B2 -458.0852042955 3 ^1B2 -457.8472728870 1 ^3B2 -458.3155389515 2 ^3B2 -458.1350864800 3 ^3B2 -457.8799548249 1 ^1A2 -457.8907481276 2 ^1A2 -457.8899485597 3 ^1A2 -457.7777243943 1 ^3A2 -457.9255967180 2 ^3A2 -457.8905159897 3 ^3A2 -457.8185332420 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 296.255 93.278 Date and time (Linux) : Thu Jan 16 08:14:29 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 56 seconds Total wall time used in DALTON: 1 minute 33 seconds Date and time (Linux) : Thu Jan 16 08:14:29 2020 Host name : nazare094.cluster