************************************************************************ *************** 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 08:14:26 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 1.500 ******************************************************************* *********** 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 0.04201993 Isotope 1 1 : 0.00000000 0.00000000 -1.45798007 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 -1.4579800698 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0420199302 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 : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.617206 0.000000 1.000000 0.000000 IC 0.617206 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 818817.20 MHz ( 27.312802 cm-1) @ Nuclear repulsion energy : 11.333333333333 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 -0.74364126 -1.89014742 -6.30485312 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: 0.07 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 9 3 3 1 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -104.884945 -10.710979 -8.075972 -2.624037 -0.657279 -0.249995 -0.222224 -0.038557 -0.012161 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 08:14:27 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 -459.412020142 1.99D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 2.000137 @ MULPOP H 0.17; Cl -0.17; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.653611486 3.65D-01 -2.42D-01 5 2 2 0 Virial theorem: -V/T = 1.994938 @ MULPOP H -0.36; Cl 0.36; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.665735467 9.79D-02 -1.21D-02 5 2 2 0 Virial theorem: -V/T = 1.995809 @ MULPOP H -0.35; Cl 0.35; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.666783512 1.71D-02 -1.05D-03 5 2 2 0 Virial theorem: -V/T = 1.995656 @ MULPOP H -0.34; Cl 0.34; ----------------------------------------------------------------------------- @ 5 -459.666824504 1.75D-03 -4.10D-05 5 2 2 0 Virial theorem: -V/T = 1.995641 @ MULPOP H -0.34; Cl 0.34; ----------------------------------------------------------------------------- @ 6 -459.666824864 2.66D-04 -3.60D-07 5 2 2 0 Virial theorem: -V/T = 1.995647 @ MULPOP H -0.34; Cl 0.34; ----------------------------------------------------------------------------- @ 7 -459.666824870 4.67D-05 -6.22D-09 5 2 2 0 Virial theorem: -V/T = 1.995646 @ MULPOP H -0.34; Cl 0.34; ----------------------------------------------------------------------------- @ 8 -459.666824870 1.12D-05 -2.48D-10 5 2 2 0 Virial theorem: -V/T = 1.995646 @ MULPOP H -0.34; Cl 0.34; ----------------------------------------------------------------------------- @ 9 -459.666824870 7.29D-07 -1.80D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -459.666824870402 7.29D-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 -104.81782983 -10.57580700 -8.05328551 -1.26604406 -0.69823077 0.21356328 0.49009596 0.76963635 0.96922175 1.11885697 1.78658642 3.34643814 4.59322473 2 B1 -8.03274453 -0.48776044 0.72648609 0.88535497 2.05339021 3 B2 -8.03274453 -0.48776044 0.72648609 0.88535497 2.05339021 4 A2 0.96922175 E(LUMO) : 0.21356328 au (symmetry 1) - E(HOMO) : -0.48776044 au (symmetry 2) ------------------------------------------ gap : 0.70132372 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.666824870402 @ Nuclear repulsion: 11.333333333333 @ Electronic energy: -471.000158203736 @ Final gradient norm: 0.000000728861 Date and time (Linux) : Thu Jan 16 08:14:27 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 0.0002 0.0078 0.0171 -0.8330 -0.7524 -0.1244 -1.2208 2 H :s -0.0000 -0.0011 -0.0093 0.3873 0.3419 2.6534 -0.0786 3 H :pz 0.0001 0.0026 0.0045 -0.1050 -0.0595 -0.0022 0.1466 4 Cl :s -1.0000 -0.0002 -0.0006 0.0143 0.0068 0.0351 -0.0327 5 Cl :s -0.0002 1.0004 -0.0169 0.1045 0.0513 0.2062 -0.2108 6 Cl :s -0.0008 0.0099 -0.0009 -0.6959 0.5085 0.0285 -0.2433 7 Cl :s -0.0003 -0.0024 0.0010 0.1212 0.2031 -2.1430 1.3175 8 Cl :pz 0.0001 -0.0128 -0.9981 -0.0677 -0.0485 -0.0092 0.0733 9 Cl :pz 0.0001 0.0007 0.0039 0.1262 0.7116 0.1323 0.4376 10 Cl :pz 0.0000 0.0018 0.0005 -0.0924 -0.1330 0.7636 -1.6135 11 Cl :dxx 0.0003 -0.0031 -0.0011 0.0059 0.0167 0.0493 0.1044 12 Cl :dyy 0.0003 -0.0031 -0.0011 0.0059 0.0167 0.0493 0.1044 13 Cl :dzz 0.0002 -0.0031 -0.0009 -0.0051 -0.0276 0.0302 -0.2095 Orbital 8 9 10 11 12 13 1 H :s -0.1337 0.0000 -0.2453 1.4522 -0.1423 9.5758 2 H :s -0.2870 -0.0000 -2.4070 -0.4588 -1.2441 -4.9090 3 H :pz 0.0866 0.0000 -0.2794 -1.0665 -0.2163 2.6833 4 Cl :s -0.1208 -0.0000 -0.2003 0.1409 -0.0325 -0.4311 5 Cl :s -0.7755 -0.0000 -1.3165 0.9372 0.4434 -2.8667 6 Cl :s -1.7429 -0.0000 -3.0513 1.7312 3.3886 -5.5294 7 Cl :s 2.8404 0.0000 6.3161 -2.3501 2.0623 2.8729 8 Cl :pz -0.1093 0.0000 0.0404 -0.1550 -0.0208 1.2976 9 Cl :pz -1.2447 0.0000 0.6941 -0.1301 0.0489 5.6745 10 Cl :pz 1.1341 -0.0000 -1.8676 0.8307 -0.6473 -2.5049 11 Cl :dxx -0.0276 -0.5000 -0.3212 0.2617 -1.1691 0.2273 12 Cl :dyy -0.0276 0.5000 -0.3212 0.2617 -1.1691 0.2273 13 Cl :dzz -0.3881 -0.0000 0.0300 -0.5000 -1.1005 -1.2589 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0004 -0.0375 0.1611 -0.2259 1.5561 2 Cl :px -1.0000 0.0035 0.1663 0.0730 -0.1949 3 Cl :px 0.0013 -0.9722 1.6371 0.6106 -1.0587 4 Cl :px 0.0003 -0.0101 -1.9803 -0.5253 0.3521 5 Cl :dxz 0.0006 0.0220 -0.1288 0.8237 1.0984 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0004 -0.0375 0.1611 -0.2259 1.5561 2 Cl :py -1.0000 0.0035 0.1663 0.0730 -0.1949 3 Cl :py 0.0013 -0.9722 1.6371 0.6106 -1.0587 4 Cl :py 0.0003 -0.0101 -1.9803 -0.5253 0.3521 5 Cl :dyz 0.0006 0.0220 -0.1288 0.8237 1.0984 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:14:27 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -459.8196584397445577 Iter. 1: Coupled cluster CC2 energy : -459.8196579279862704 Iter. 2: Coupled cluster CC2 energy : -459.8200082340719064 Iter. 3: Coupled cluster CC2 energy : -459.8200145320990373 Iter. 4: Coupled cluster CC2 energy : -459.8200107111556463 Iter. 5: Coupled cluster CC2 energy : -459.8200108198795988 Iter. 6: Coupled cluster CC2 energy : -459.8200108671269959 Iter. 7: Coupled cluster CC2 energy : -459.8200108630875889 CC2 energy converged to within 0.10D-07 is -459.820010863088 Final 2-norm of the CC vector function: 4.58665353D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.6668248704 Total MP2 energy: -459.8196584397 Total CC2 energy: -459.8200108631 +--------------------------------------------+ ! 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. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6113628714 16.6360299849 2 0.8208308391 22.3359433351 3 0.8491962896 23.1078065060 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.208647991706584 @@ 1 2 -458.999180023951737 @@ 1 3 -458.970814573487019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0992 % Double Excitation Contribution : 2.9008 % ||T1||/||T2|| : 5.7856 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 | | 0.981686 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.068287 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.035890 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046806 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.049339 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.035890 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046806 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.049339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8799 % Double Excitation Contribution : 2.1201 % ||T1||/||T2|| : 6.7946 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 | | 0.901780 | | 2 2 | 1 2 | 44 | | 0.214226 | | 3 3 | 1 2 | 50 | | 0.214227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.050368 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.035145 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.035145 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.030210 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.030210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7549 % Double Excitation Contribution : 1.2451 % ||T1||/||T2|| : 8.9059 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 | | 0.699920 | | 3 3 | 1 2 | 50 | | -0.699917 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.025387 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.025387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022317 -------------------------- 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. 44 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5937649759 16.1571668904 2 0.7256185770 19.7450858880 3 0.7706223624 20.9697011848 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.226245887159052 @@ 1 2 -459.094392286111656 @@ 1 3 -459.049388500660143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1575 % Double Excitation Contribution (+/-): 0.2138 % / 0.6287 % ||T1||/||T2|| : 10.8485 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 | | 0.978579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.028208 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.019910 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022822 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.023562 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.019910 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022822 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.023562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5985 % Double Excitation Contribution (+/-): 0.0886 % / 0.3129 % ||T1||/||T2|| : 15.7500 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 | | 0.887209 | | 2 2 | 1 2 | 44 | | -0.258708 | | 3 3 | 1 2 | 50 | | -0.258705 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.013298 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.013282 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.015891 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.015891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.012673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7045 % Double Excitation Contribution (+/-): 0.0882 % / 0.2073 % ||T1||/||T2|| : 18.3684 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 | | 0.352268 | | 1 1 | 3 5 | 35 | | 0.212123 | | 2 2 | 1 2 | 44 | | 0.636569 | | 3 3 | 1 2 | 50 | | 0.636570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | -0.002264 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.003881 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.006384 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.003799 | | 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | -0.002320 | | 1 1 1 1 | 5 2 5 4 | 37 26 | (-) 692 | -0.002269 | | 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002240 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.004007 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.005236 | | 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.002396 | | 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | 0.002548 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003051 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.004564 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.002439 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005307 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.004880 | | 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.002548 | | 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.002810 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003977 | | 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.002507 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.002396 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005441 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.003950 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.003169 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.005416 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004569 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.007367 | | 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002741 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003939 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.004328 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.003582 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004014 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003215 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.005654 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004561 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.002891 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.004564 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.002439 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005307 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.004880 | | 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.002549 | | 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.002810 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003978 | | 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.002508 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.002396 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005441 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.003950 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.003169 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.005416 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004569 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.007367 | | 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002741 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003939 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.004328 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.003582 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004014 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003215 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.005654 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004561 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.002891 | | 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.002759 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.008829 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.002891 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.002891 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005901 | | 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.002759 | | 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.002625 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.003247 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007001 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.003457 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.006570 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.006338 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.002939 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.010063 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.003860 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003442 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.004510 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.007067 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.002732 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.003454 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.004794 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.003845 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.002937 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003977 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.010063 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004014 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.007067 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003215 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.002937 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.002374 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.002629 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.003440 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003427 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.002629 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.003440 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009242 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003427 | | 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.002625 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.003247 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007001 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.003457 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.006570 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003978 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.010063 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004014 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.007067 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003215 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.002937 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.006338 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.002940 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.010063 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.003860 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003442 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.004510 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.007067 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.002732 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.003454 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.004794 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.003845 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.002937 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.002630 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.003439 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003427 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.002371 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.002630 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.003440 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199704 Printed all double excitations greater than 0.002174 ******************************************************************************* -------------------------- 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 0.4217874408 11.4774201072 2 0.6286782201 17.1072045909 3 0.8680205935 23.6200418727 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.398223422262788 @@ 2 2 -459.191332643012856 @@ 2 3 -458.951990269557484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9820 % Double Excitation Contribution : 2.0180 % ||T1||/||T2|| : 6.9680 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 | | 0.987186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.037988 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.056870 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.032508 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.046177 | | 1 1 2 1 | 3 6 2 5 | 26 38 | 1247 | -0.028582 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.031887 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.028985 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.028985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5529 % Double Excitation Contribution : 1.4471 % ||T1||/||T2|| : 8.2525 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 | | 0.977922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.024918 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.028641 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.040777 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.028421 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.028421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0025 % Double Excitation Contribution : 1.9975 % ||T1||/||T2|| : 7.0044 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 | | 0.977604 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.039935 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.028871 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.035788 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.029467 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028267 ******************************************************************************* -------------------------- 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 0.4074408769 11.0870302446 2 0.5753766577 15.6567952994 3 0.8377392886 22.7960456493 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.412569986171718 @@ 2 2 -459.244634205339139 @@ 2 3 -458.982271574507081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3693 % Double Excitation Contribution (+/-): 0.1771 % / 0.4536 % ||T1||/||T2|| : 12.5524 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 | | 0.989713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.018617 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025746 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019546 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022749 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.017927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6672 % Double Excitation Contribution (+/-): 0.0709 % / 0.2619 % ||T1||/||T2|| : 17.3051 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 | | 0.973779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.011874 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.013778 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.013672 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.013672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199667 Printed all double excitations greater than 0.011538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4856 % Double Excitation Contribution (+/-): 0.1235 % / 0.3909 % ||T1||/||T2|| : 13.9064 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 | | 0.969692 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.020511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014345 ******************************************************************************* -------------------------- 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 0.4217874408 11.4774201072 2 0.6286782201 17.1072045909 3 0.8680205935 23.6200418727 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.398223422262788 @@ 3 2 -459.191332643012856 @@ 3 3 -458.951990269557484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9820 % Double Excitation Contribution : 2.0180 % ||T1||/||T2|| : 6.9680 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 | | 0.987186 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.028985 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.031887 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.037988 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.046177 | | 1 2 3 2 | 8 1 1 1 | 25 41 | 1345 | -0.028582 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.056870 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.032508 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.028985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5529 % Double Excitation Contribution : 1.4471 % ||T1||/||T2|| : 8.2525 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 | | 0.977922 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.024918 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.028421 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.028641 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.040777 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.028421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0025 % Double Excitation Contribution : 1.9975 % ||T1||/||T2|| : 7.0044 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 | | 0.977604 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.035788 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.029467 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.039935 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.028871 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197992 Printed all double excitations greater than 0.028267 ******************************************************************************* -------------------------- 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 0.4074408769 11.0870302446 2 0.5753766577 15.6567952994 3 0.8377392886 22.7960456493 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.412569986171718 @@ 3 2 -459.244634205339139 @@ 3 3 -458.982271574507081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3693 % Double Excitation Contribution (+/-): 0.1771 % / 0.4536 % ||T1||/||T2|| : 12.5524 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 | | 0.989713 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.018617 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022749 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025746 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.017927 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6672 % Double Excitation Contribution (+/-): 0.0709 % / 0.2619 % ||T1||/||T2|| : 17.3051 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 | | 0.973779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.011874 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.013672 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.013778 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.013672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199667 Printed all double excitations greater than 0.011538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4856 % Double Excitation Contribution (+/-): 0.1235 % / 0.3909 % ||T1||/||T2|| : 13.9064 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 | | 0.969692 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.020511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014345 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 9 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 0.8485900714 23.0913104695 2 0.8491962304 23.1078048945 3 0.9365123921 25.4837985185 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.971420791692140 @@ 4 2 -458.970814632710130 @@ 4 3 -458.883498470999029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6183 % Double Excitation Contribution : 1.3817 % ||T1||/||T2|| : 8.4483 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 | | -0.697355 | | 3 2 | 1 2 | 9 | | 0.697430 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.025322 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.025322 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.025321 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.025320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6012 % Double Excitation Contribution : 1.3988 % ||T1||/||T2|| : 8.3960 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 | | 0.699217 | | 3 2 | 1 2 | 9 | | 0.699531 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.025372 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.025361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6659 % Double Excitation Contribution : 1.3341 % ||T1||/||T2|| : 8.5997 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 | | 0.697837 | | 3 2 | 2 2 | 10 | | -0.697840 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.026425 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.026425 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.026425 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.026425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023101 ******************************************************************************* -------------------------- 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. 15 Start vector guessed from diagonal ... selected element no. 9 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 0.8115064194 22.0822129666 2 0.8510001680 23.1568925354 3 0.8948839436 24.3510308122 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.008504443705760 @@ 4 2 -458.969010695043721 @@ 4 3 -458.925126919504976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6381 % Double Excitation Contribution (+/-): 0.0883 % / 0.2736 % ||T1||/||T2|| : 16.5935 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 | | 0.700131 | | 3 2 | 1 2 | 9 | | 0.700129 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.002645 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.008591 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.002645 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003449 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004865 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003449 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.007339 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.002422 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004865 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008591 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007339 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002422 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003510 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.007420 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.003411 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.006983 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004843 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005440 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.012021 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.002510 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004208 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006341 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.002669 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004786 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.007373 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.005726 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.003719 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003217 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004659 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (+) 462 | -0.002588 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005440 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.012021 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.002511 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004786 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.007373 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (+) 542 | -0.002588 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003510 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005726 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007420 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004208 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.003411 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003719 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.006983 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006341 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003217 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004844 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004659 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.002670 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005588 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003520 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004169 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004704 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.005163 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.002452 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.008841 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005588 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.005162 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.005572 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003377 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.002451 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.002868 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003521 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.010981 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.008841 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.005572 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007504 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.002868 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.008686 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004169 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003377 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009129 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.008686 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004704 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003641 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005277 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007161 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002948 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.007564 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003249 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.002881 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003357 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005214 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005163 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005292 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.004213 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.003131 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004808 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005519 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.002827 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.004798 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.002429 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003229 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003791 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005211 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003229 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003791 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003641 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005277 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007161 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002948 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.004213 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.003131 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005214 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.005163 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005292 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.007563 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003249 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005211 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002881 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.004798 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.002429 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004807 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005519 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002827 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199638 Printed all double excitations greater than 0.002406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5865 % Double Excitation Contribution (+/-): 0.0870 % / 0.3265 % ||T1||/||T2|| : 15.5197 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 | | 0.701149 | | 3 2 | 1 2 | 9 | | -0.701148 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010251 | | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003842 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008605 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003842 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003563 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.003355 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005398 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.003563 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.007308 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005398 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008605 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007308 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.003640 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.007660 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.003457 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007216 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.004988 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005463 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.007216 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004396 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.006524 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.002723 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.006524 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005882 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003894 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003229 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004729 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003229 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005463 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.007216 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.006524 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003230 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003640 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005882 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007660 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004396 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.003457 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003894 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007216 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006524 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003230 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004988 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004729 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.002723 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.005655 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003886 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005040 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004638 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.009162 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.004274 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.008108 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.005790 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.005655 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005655 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010808 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.008109 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.006744 | | 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | -0.002581 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.005087 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005790 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004497 | | 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.004906 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003886 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.004188 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003886 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.005656 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003886 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.009162 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.004638 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005040 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.006901 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.006744 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.003404 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.004188 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.004638 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.002837 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004638 | | 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | -0.002581 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.007274 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.005406 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003742 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005463 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.007274 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.002972 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010607 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003014 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002930 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003564 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.005341 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.005268 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.005406 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003758 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.004001 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004946 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005647 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | 0.002974 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006570 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003532 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.007274 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.005406 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.003287 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003950 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005304 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003287 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003950 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003742 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005463 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007274 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002972 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003758 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004001 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005341 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.005268 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005406 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010607 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003014 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005304 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002930 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006570 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003532 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004946 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005647 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002974 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199586 Printed all double excitations greater than 0.002572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7215 % Double Excitation Contribution (+/-): 0.0586 % / 0.2199 % ||T1||/||T2|| : 18.9215 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 | | 0.696586 | | 3 2 | 2 2 | 10 | | 0.696578 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.012438 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.012438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199721 Printed all double excitations greater than 0.010555 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 : -459.8200108630875889 Iter. 1: Coupled cluster CCSD energy : -459.8315019338000411 Iter. 2: Coupled cluster CCSD energy : -459.8337757283019869 Iter. 3: Coupled cluster CCSD energy : -459.8338470806704095 Iter. 4: Coupled cluster CCSD energy : -459.8338434033888689 Iter. 5: Coupled cluster CCSD energy : -459.8338416183252662 Iter. 6: Coupled cluster CCSD energy : -459.8338423761092031 Iter. 7: Coupled cluster CCSD energy : -459.8338423344367811 Iter. 8: Coupled cluster CCSD energy : -459.8338423318749619 CCSD energy converged to within 0.10D-07 is -459.833842331875 Final 2-norm of the CC vector function: 5.36530509D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.6668248704 Total RSTAR energy: -459.8200108631 Total CCSD energy: -459.8338423319 +--------------------------------------------+ ! 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 0.6022657363 16.3884843471 2 0.8106135792 22.0579175489 3 0.8441976512 22.9717866369 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.231576595568697 @@ 1 2 -459.023228752693001 @@ 1 3 -458.989644680641788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3237 % Double Excitation Contribution : 4.6763 % ||T1||/||T2|| : 4.5149 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 | | 0.973007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.084848 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.050070 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.064081 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.050070 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.064081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195268 Printed all double excitations greater than 0.043249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8561 % Double Excitation Contribution : 4.1439 % ||T1||/||T2|| : 4.8096 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 | | 0.893411 | | 2 2 | 1 2 | 44 | | 0.210885 | | 3 3 | 1 2 | 50 | | 0.210885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.073171 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.040979 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.040995 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.040979 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.040995 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.045800 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.044324 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.044324 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.045800 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.044324 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.044324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195812 Printed all double excitations greater than 0.040713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5717 % Double Excitation Contribution : 2.4283 % ||T1||/||T2|| : 6.3389 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 | | 0.696418 | | 3 3 | 1 2 | 50 | | -0.696418 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.032271 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.032271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.031166 -------------------------- 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 0.5859027078 15.9432236919 2 0.7203385573 19.6014092445 3 0.7680899607 20.9007910292 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.247939624062269 @@ 1 2 -459.113503774554488 @@ 1 3 -459.065752371145663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7403 % Double Excitation Contribution (+/-): 0.2196 % / 1.0401 % ||T1||/||T2|| : 8.8534 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 | | 0.978519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.035372 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.025581 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.031219 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.025581 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.031219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2864 % Double Excitation Contribution (+/-): 0.1027 % / 0.6109 % ||T1||/||T2|| : 11.7953 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 | | 0.901734 | | 2 2 | 1 2 | 44 | | -0.232525 | | 3 3 | 1 2 | 50 | | -0.232525 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.017775 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019323 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.020412 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017920 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.020412 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.199285 Printed all double excitations greater than 0.016895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5351 % Double Excitation Contribution (+/-): 0.1103 % / 0.3547 % ||T1||/||T2|| : 14.6317 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 | | 0.315999 | | 2 2 | 1 2 | 44 | | 0.647619 | | 3 3 | 1 2 | 50 | | 0.647620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005117 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.008080 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.004951 | | 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002762 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002847 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003825 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.007811 | | 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.003172 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.002903 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005733 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003271 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.004828 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.004856 | | 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.002845 | | 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003509 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.004063 | | 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003115 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005722 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005773 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.007105 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006033 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.009657 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.004981 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.005848 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.005303 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.003908 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003769 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006201 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004648 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005733 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003271 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.004828 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.004856 | | 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.002845 | | 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003509 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.004063 | | 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003115 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005722 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005773 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.007105 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006033 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.009657 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.004981 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.005848 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.005303 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.003908 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003769 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006201 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004648 | | 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003779 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012205 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004051 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004051 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006687 | | 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003779 | | 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003182 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.008149 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005212 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008696 | | 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003269 | | 1 2 2 1 | 1 1 2 4 | 24 10 | (-) 1664 | 0.002813 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008666 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004636 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012639 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005434 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005047 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.006900 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.003794 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.009581 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004482 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005172 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.007560 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.004965 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003343 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.004063 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012639 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.003908 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.009581 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003769 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003343 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003159 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.003020 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.005212 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003943 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.003020 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.005212 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.011075 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003943 | | 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003182 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.008149 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005212 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008696 | | 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003269 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.004063 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012639 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.003908 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.009581 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003769 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003343 | | 1 3 3 1 | 1 1 2 4 | 26 10 | (-) 2274 | 0.002813 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008666 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004636 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012639 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005434 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005047 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.006900 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.003794 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.009581 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004482 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005172 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.007560 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.004965 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003343 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.003020 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.005212 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003943 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003159 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.003020 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.005212 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003943 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.002727 ******************************************************************************* -------------------------- 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 0.4187721352 11.3953694687 2 0.6251323501 17.0107165615 3 0.8586992989 23.3663965423 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.415070196626857 @@ 2 2 -459.208709981744562 @@ 2 3 -458.975143033007669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1459 % Double Excitation Contribution : 2.8541 % ||T1||/||T2|| : 5.8341 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 | | 0.982905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.038534 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.069643 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037672 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.050653 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041589 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.034411 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.034411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5399 % Double Excitation Contribution : 2.4601 % ||T1||/||T2|| : 6.2968 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 | | 0.973337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.040739 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.056201 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.034258 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033595 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197525 Printed all double excitations greater than 0.031369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1543 % Double Excitation Contribution : 3.8457 % ||T1||/||T2|| : 5.0003 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 | | 0.968904 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.057192 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.043139 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.051270 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196117 Printed all double excitations greater than 0.039221 ******************************************************************************* -------------------------- 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 0.4049630816 11.0196060044 2 0.5732129988 15.5979191440 3 0.8301712507 22.5901088617 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.428879250269802 @@ 2 2 -459.260629333094187 @@ 2 3 -459.003671081217362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1846 % Double Excitation Contribution (+/-): 0.1758 % / 0.6396 % ||T1||/||T2|| : 11.0291 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 | | 0.988828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019432 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030949 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019311 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.025818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4860 % Double Excitation Contribution (+/-): 0.0726 % / 0.4414 % ||T1||/||T2|| : 13.9123 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 | | 0.973463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014862 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.018418 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017445 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0724 % Double Excitation Contribution (+/-): 0.1392 % / 0.7883 % ||T1||/||T2|| : 10.3347 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 | | 0.969506 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.031784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019262 ******************************************************************************* -------------------------- 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 0.4187721352 11.3953694687 2 0.6251323501 17.0107165615 3 0.8586992989 23.3663965423 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.415070196626857 @@ 3 2 -459.208709981744562 @@ 3 3 -458.975143033007669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1459 % Double Excitation Contribution : 2.8541 % ||T1||/||T2|| : 5.8341 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 | | 0.982905 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.034411 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041589 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.038534 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.050653 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.069643 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037672 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.034411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5399 % Double Excitation Contribution : 2.4601 % ||T1||/||T2|| : 6.2968 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 | | 0.973337 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033595 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.040739 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.056201 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.034258 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197525 Printed all double excitations greater than 0.031369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1543 % Double Excitation Contribution : 3.8457 % ||T1||/||T2|| : 5.0003 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 | | 0.968904 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.051270 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043270 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.057192 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.043139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196117 Printed all double excitations greater than 0.039221 ******************************************************************************* -------------------------- 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 0.4049630816 11.0196060044 2 0.5732129988 15.5979191440 3 0.8301712507 22.5901088617 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.428879250269802 @@ 3 2 -459.260629333094187 @@ 3 3 -459.003671081217419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1846 % Double Excitation Contribution (+/-): 0.1758 % / 0.6396 % ||T1||/||T2|| : 11.0291 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 | | 0.988828 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019432 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.025818 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030949 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4860 % Double Excitation Contribution (+/-): 0.0726 % / 0.4414 % ||T1||/||T2|| : 13.9123 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 | | 0.973463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014862 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017445 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.018418 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0724 % Double Excitation Contribution (+/-): 0.1392 % / 0.7883 % ||T1||/||T2|| : 10.3347 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 | | 0.969506 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.031784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019262 ******************************************************************************* -------------------------- 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 0.8425149339 22.9259975680 2 0.8441974393 22.9717808686 3 0.9308822285 25.3305939751 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.991327398010014 @@ 4 2 -458.989644892622664 @@ 4 3 -458.902960103331907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2677 % Double Excitation Contribution : 2.7323 % ||T1||/||T2|| : 5.9665 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 | | -0.693611 | | 3 2 | 1 2 | 9 | | 0.693611 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.006899 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021036 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.006899 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010924 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010924 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021673 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007951 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021036 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.021673 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007951 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015709 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031031 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031031 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010979 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020774 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020774 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014995 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009486 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011048 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031031 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020774 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014995 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015709 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010979 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.009486 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031031 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020774 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011048 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.030477 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017707 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.007931 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025603 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014397 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.030477 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.030477 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014397 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017707 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007510 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017707 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.007931 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.007931 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.030477 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017707 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007931 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025603 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007510 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025603 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025603 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022200 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018371 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022200 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.021888 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011957 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007484 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014213 | | 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.006676 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009415 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012602 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018371 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.021888 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007503 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006960 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006665 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007776 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014213 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022200 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018371 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022200 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.021888 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007503 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.009415 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012602 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018371 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.021888 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011957 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007484 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007776 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014213 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006960 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006665 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014213 | | 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.006676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197249 Printed all double excitations greater than 0.006612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2596 % Double Excitation Contribution : 2.7404 % ||T1||/||T2|| : 5.9575 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 | | 0.695304 | | 3 2 | 1 2 | 9 | | 0.695304 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | 307 | -0.023519 | | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.009792 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019764 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.009792 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.010524 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010524 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.019613 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007537 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019764 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.019613 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007537 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014681 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.029794 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.017010 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006767 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010345 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.019708 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.016510 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.013032 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009628 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.009881 | | 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.008154 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.017010 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.016510 | | 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.008154 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.006767 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.013032 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.014681 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.010345 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.009628 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.029794 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019708 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.009881 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029657 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018147 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024682 | | 1 1 3 2 | 8 2 2 1 | 33 17 | 561 | 0.026862 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.013875 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.032216 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.025318 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.012020 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029657 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.032216 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.020200 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.018147 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.025318 | | 1 1 3 2 | 1 5 2 2 | 26 28 | 917 | -0.013565 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.008694 | | 1 1 3 2 | 3 5 2 2 | 28 28 | 919 | -0.013379 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.012020 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.008694 | | 1 1 3 2 | 2 6 2 2 | 27 29 | 951 | 0.026454 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.009572 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | -0.020200 | | 1 1 3 2 | 1 7 2 2 | 26 30 | 983 | -0.013379 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.009572 | | 1 1 3 2 | 3 7 2 2 | 28 30 | 985 | 0.007985 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024682 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.021664 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.031242 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010875 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007062 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015272 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008696 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013435 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.017545 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.019771 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008458 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.006733 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007824 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.018637 | | 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.007497 | | 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007497 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021664 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.019771 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008458 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.008696 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013435 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017545 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.031242 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.010875 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | 0.007062 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.007824 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.018637 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.006733 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.006622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4704 % Double Excitation Contribution : 2.5296 % ||T1||/||T2|| : 6.2075 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 | | 0.694827 | | 3 2 | 2 2 | 10 | | -0.694827 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.033050 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.033050 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.033050 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.033050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197454 Printed all double excitations greater than 0.031809 ******************************************************************************* -------------------------- 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 0.8078533833 21.9828087985 2 0.8436906577 22.9579906406 3 0.8914014731 24.2562679686 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.025988948565669 @@ 4 2 -458.990151674190827 @@ 4 3 -458.942440858819850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3901 % Double Excitation Contribution (+/-): 0.0942 % / 0.5157 % ||T1||/||T2|| : 12.7656 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 | | 0.699807 | | 3 2 | 1 2 | 9 | | 0.699807 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003250 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009920 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003250 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005321 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004637 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005321 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010060 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003838 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004637 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009920 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010060 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003838 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004564 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009703 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005433 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007664 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006533 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005282 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015141 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003508 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003394 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006199 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003926 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007452 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004449 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004456 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010361 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007203 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004626 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003950 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005263 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005282 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015141 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003394 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004456 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010361 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004564 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003508 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007203 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009703 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006199 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005433 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003926 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004626 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007664 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007452 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003950 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006533 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005263 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004449 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006762 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004063 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004721 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005092 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007407 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003325 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015089 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006762 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007407 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009056 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003962 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003325 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003483 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004063 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011581 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015089 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009056 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008703 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003483 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012642 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004721 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003962 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009497 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012642 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005092 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003887 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004378 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011293 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.011624 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003840 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003498 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004387 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003860 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004426 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005878 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007073 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009225 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005632 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004588 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004808 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006216 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003469 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003463 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006981 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003338 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003381 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003247 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004494 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005462 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003381 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003247 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004494 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003887 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004378 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011293 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005632 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004588 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004426 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005878 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007073 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009225 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011624 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003840 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003498 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005462 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004387 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003463 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006981 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003338 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004808 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006216 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003469 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.003124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1555 % Double Excitation Contribution (+/-): 0.1259 % / 0.7186 % ||T1||/||T2|| : 10.8358 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 | | 0.700915 | | 3 2 | 1 2 | 9 | | -0.700915 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.018413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4904 % Double Excitation Contribution (+/-): 0.0659 % / 0.4437 % ||T1||/||T2|| : 13.9722 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 | | 0.696962 | | 3 2 | 2 2 | 10 | | 0.696963 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017065 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014278 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 : -459.8338423318749619 Iter. 1: Coupled cluster CC3 energy : -459.8359124768658717 Iter. 2: Coupled cluster CC3 energy : -459.8360399297901040 Iter. 3: Coupled cluster CC3 energy : -459.8360595481572659 Iter. 4: Coupled cluster CC3 energy : -459.8360593865426722 Iter. 5: Coupled cluster CC3 energy : -459.8360594933560037 Iter. 6: Coupled cluster CC3 energy : -459.8360594867280042 CC3 energy converged to within 0.10D-07 is -459.836059486728 Final 2-norm of the CC vector function: 1.09974385D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.6668248704 Total RSTAR energy: -459.8338423319 Total CC3 energy: -459.8360594867 +--------------------------------------------+ ! 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= 0.844198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6012433516 16.3606638431 2 0.8093738638 22.0241831779 3 0.8419999054 22.9119829304 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.234816135163214 @@ 1 2 -459.026685622906427 @@ 1 3 -458.994059581336614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7060 % Double Excitation Contribution : 5.2940 % ||T1||/||T2|| : 4.2296 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 | | 0.969818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.090262 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.054728 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068430 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.054728 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194634 Printed all double excitations greater than 0.046017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5157 % Double Excitation Contribution : 4.4843 % ||T1||/||T2|| : 4.6152 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 | | 0.890422 | | 2 2 | 1 2 | 44 | | 0.213968 | | 3 3 | 1 2 | 50 | | 0.213968 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.076503 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042642 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042642 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.047566 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046033 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046033 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.047566 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046033 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.195464 Printed all double excitations greater than 0.042352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2445 % Double Excitation Contribution : 2.7555 % ||T1||/||T2|| : 5.9406 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 | | 0.695163 | | 3 3 | 1 2 | 50 | | -0.695163 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.042100 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.042100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197225 Printed all double excitations greater than 0.033199 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= 0.842000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601244 16.360672 2 0.809375 22.024213 3 0.842002 22.912033 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.994057753679328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7060 % Double Excitation Contribution : 5.2940 % ||T1||/||T2|| : 4.2296 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 | | 0.969818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.090262 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.054728 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068430 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.054728 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194634 Printed all double excitations greater than 0.046017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5157 % Double Excitation Contribution : 4.4843 % ||T1||/||T2|| : 4.6152 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 | | 0.890422 | | 2 2 | 1 2 | 44 | | 0.213969 | | 3 3 | 1 2 | 50 | | 0.213969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.076503 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042642 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042642 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.047566 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046033 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046033 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.047566 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046033 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.195464 Printed all double excitations greater than 0.042352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2445 % Double Excitation Contribution : 2.7555 % ||T1||/||T2|| : 5.9406 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 | | 0.695163 | | 3 3 | 1 2 | 50 | | -0.695163 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.042100 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.042100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197225 Printed all double excitations greater than 0.033199 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= 0.809375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601263 16.361191 2 0.809396 22.024774 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.026663911523542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7129 % Double Excitation Contribution : 5.2871 % ||T1||/||T2|| : 4.2325 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 | | 0.969854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.090199 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.054671 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068385 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.054671 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194641 Printed all double excitations greater than 0.045987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5188 % Double Excitation Contribution : 4.4812 % ||T1||/||T2|| : 4.6169 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 | | 0.890443 | | 2 2 | 1 2 | 44 | | 0.213959 | | 3 3 | 1 2 | 50 | | 0.213959 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.076476 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042624 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042624 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.047547 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046017 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046017 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.047547 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046017 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.042338 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.601263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601363 16.363916 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.601363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.601363 16.363916 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.234696617623058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7564 % Double Excitation Contribution : 5.2436 % ||T1||/||T2|| : 4.2510 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 | | 0.970076 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.089872 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.054334 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068103 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.054334 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194686 Printed all double excitations greater than 0.045798 -------------------------- 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= 0.768090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5851434338 15.9225627949 2 0.7194050449 19.5760070796 3 0.7667270270 20.8637037148 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.250916052933803 @@ 1 2 -459.116654441819492 @@ 1 3 -459.069332459767679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5829 % Double Excitation Contribution (+/-): 0.2464 % / 1.1708 % ||T1||/||T2|| : 8.3405 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 | | 0.977582 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.037688 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.027770 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.033286 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.027770 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.033286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2404 % Double Excitation Contribution (+/-): 0.1078 % / 0.6517 % ||T1||/||T2|| : 11.4305 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 | | 0.898791 | | 2 2 | 1 2 | 44 | | -0.238259 | | 3 3 | 1 2 | 50 | | -0.238258 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.018343 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020021 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.020946 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018578 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.020946 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5061 % Double Excitation Contribution (+/-): 0.1153 % / 0.3787 % ||T1||/||T2|| : 14.1937 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 | | 0.319874 | | 2 2 | 1 2 | 44 | | 0.646816 | | 3 3 | 1 2 | 50 | | 0.646817 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005328 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.008383 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.005155 | | 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002850 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002921 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.004145 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.008143 | | 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.003213 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.002977 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005919 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003409 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005027 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.005049 | | 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.002895 | | 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003595 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003981 | | 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003148 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.002911 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005996 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.006063 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.007347 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006352 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.010225 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.005074 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.006102 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.005521 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.003851 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003841 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006367 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004681 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005919 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003409 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005027 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.005049 | | 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.002895 | | 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003595 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003981 | | 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003148 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.002911 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005996 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.006063 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.007347 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006352 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.010225 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.005074 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.006102 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.005521 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.003851 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003841 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006367 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004681 | | 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003760 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012452 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004100 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004100 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006964 | | 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003760 | | 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003261 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.008314 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005368 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008925 | | 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003259 | | 1 2 2 1 | 1 1 2 4 | 24 10 | (-) 1664 | 0.002976 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008900 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004738 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012848 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005595 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005277 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007342 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.003880 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.009768 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004471 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005677 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.007893 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005197 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003379 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003981 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012848 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.003851 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.009768 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003841 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003379 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003449 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.003398 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.005490 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004165 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.003398 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.005490 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.011261 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004165 | | 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003261 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.008314 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005368 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008925 | | 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003259 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003981 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012848 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.003851 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.009768 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003841 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003379 | | 1 3 3 1 | 1 1 2 4 | 26 10 | (-) 2274 | 0.002976 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008900 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004738 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012848 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005595 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005277 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007342 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.003880 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.009768 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004471 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005677 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.007893 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005197 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003379 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.003398 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.005490 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004165 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003449 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.003398 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.005490 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004165 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.002811 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= 0.766727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585143 15.922540 2 0.719405 19.576015 3 0.766728 20.863719 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.069331901043654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5829 % Double Excitation Contribution (+/-): 0.2464 % / 1.1708 % ||T1||/||T2|| : 8.3405 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 | | 0.977582 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.037688 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.027770 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.033286 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.027770 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.033286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2404 % Double Excitation Contribution (+/-): 0.1078 % / 0.6517 % ||T1||/||T2|| : 11.4305 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 | | 0.898793 | | 2 2 | 1 2 | 44 | | -0.238256 | | 3 3 | 1 2 | 50 | | -0.238255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.018344 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020021 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.020946 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018578 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.020946 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5061 % Double Excitation Contribution (+/-): 0.1153 % / 0.3787 % ||T1||/||T2|| : 14.1937 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 | | 0.319871 | | 2 2 | 1 2 | 44 | | 0.646817 | | 3 3 | 1 2 | 50 | | 0.646818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005328 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.008383 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.005155 | | 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002850 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002921 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.004145 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.008143 | | 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.003213 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.002977 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005919 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003409 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005027 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.005049 | | 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.002895 | | 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003595 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003981 | | 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003148 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.002911 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005996 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.006063 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.007347 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006352 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.010225 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.005074 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.006102 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.005521 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.003851 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003841 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006367 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004681 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005919 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003409 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005027 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.005049 | | 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.002895 | | 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003595 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003981 | | 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003148 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.002911 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005996 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.006063 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.007347 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006352 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.010225 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.005074 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.006102 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.005521 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.003851 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003841 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006367 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004681 | | 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003760 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012452 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004100 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004100 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006964 | | 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003760 | | 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003261 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.008314 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005368 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008925 | | 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003259 | | 1 2 2 1 | 1 1 2 4 | 24 10 | (-) 1664 | 0.002976 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008900 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004738 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012848 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005595 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005277 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007342 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.003880 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.009768 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004471 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005677 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.007893 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005197 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003379 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003981 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012848 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.003851 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.009768 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003841 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003379 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003449 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.003398 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.005490 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004165 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.003398 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.005490 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.011261 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004165 | | 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003261 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.008314 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005368 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008925 | | 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003259 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003981 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012848 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.003851 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.009768 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003841 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003379 | | 1 3 3 1 | 1 1 2 4 | 26 10 | (-) 2274 | 0.002976 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008900 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004738 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012848 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005595 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005277 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007342 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.003880 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.009768 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004471 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005677 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.007893 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005197 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003379 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.003398 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.005490 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004165 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003449 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.003398 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.005490 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004165 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.002811 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= 0.719405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585160 15.923008 2 0.719429 19.576658 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.116630508583455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5851 % Double Excitation Contribution (+/-): 0.2459 % / 1.1689 % ||T1||/||T2|| : 8.3473 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 | | 0.977598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.037658 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.027736 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.033261 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.027736 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.033261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2411 % Double Excitation Contribution (+/-): 0.1078 % / 0.6512 % ||T1||/||T2|| : 11.4354 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 | | 0.898805 | | 2 2 | 1 2 | 44 | | -0.238247 | | 3 3 | 1 2 | 50 | | -0.238247 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.018335 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020012 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.020940 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018570 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.020940 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017423 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.585160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585213 15.924457 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.250846427971396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5922 % Double Excitation Contribution (+/-): 0.2448 % / 1.1630 % ||T1||/||T2|| : 8.3687 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 | | 0.977638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.037563 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.027630 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.033175 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.027630 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.033175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023730 ******************************************************************************* -------------------------- 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= 0.858699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4177764533 11.3682755854 2 0.6231216265 16.9560019885 3 0.8573633638 23.3300439001 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.418283033399973 @@ 2 2 -459.212937860218801 @@ 2 3 -458.978696122921349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8523 % Double Excitation Contribution : 3.1477 % ||T1||/||T2|| : 5.5470 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 | | 0.981398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.041391 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.073714 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039513 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.054692 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.044446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.035483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3939 % Double Excitation Contribution : 2.6061 % ||T1||/||T2|| : 6.1132 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 | | 0.972698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041821 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.058679 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.035427 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034082 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197377 Printed all double excitations greater than 0.032287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8069 % Double Excitation Contribution : 4.1931 % ||T1||/||T2|| : 4.7800 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 | | 0.966783 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.060200 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044946 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.052948 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040954 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= 0.857363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417777 11.368288 2 0.623123 16.956033 3 0.857364 23.330060 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.978695517033771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8523 % Double Excitation Contribution : 3.1477 % ||T1||/||T2|| : 5.5470 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 | | 0.981398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.041391 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.073714 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039513 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.054692 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.044446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.035483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3939 % Double Excitation Contribution : 2.6061 % ||T1||/||T2|| : 6.1132 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 | | 0.972698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041821 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.058679 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.035427 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034082 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197377 Printed all double excitations greater than 0.032287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8069 % Double Excitation Contribution : 4.1931 % ||T1||/||T2|| : 4.7800 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 | | 0.966783 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.060200 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044946 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.052948 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040954 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= 0.623123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417894 11.371468 2 0.623319 16.961379 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= 0.623319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417894 11.371466 2 0.623319 16.961375 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.212740418906549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8753 % Double Excitation Contribution : 3.1247 % ||T1||/||T2|| : 5.5680 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 | | 0.981515 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.041189 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.073377 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039382 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.054352 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.044223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4039 % Double Excitation Contribution : 2.5961 % ||T1||/||T2|| : 6.1253 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 | | 0.972746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041752 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.058517 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.035326 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034050 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032225 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417987 11.373992 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.418072962630674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8924 % Double Excitation Contribution : 3.1076 % ||T1||/||T2|| : 5.5838 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 | | 0.981602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.041043 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.073124 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039291 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.054099 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.044054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.035257 ******************************************************************************* -------------------------- 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= 0.830171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4041098431 10.9963882046 2 0.5716747398 15.5560609876 3 0.8291653228 22.5627361731 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.431949643592475 @@ 2 2 -459.264384746935548 @@ 2 3 -459.006894163899290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0992 % Double Excitation Contribution (+/-): 0.1950 % / 0.7058 % ||T1||/||T2|| : 10.4888 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 | | 0.988372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020850 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032801 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.021007 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.027836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.0754 % / 0.4656 % ||T1||/||T2|| : 13.5579 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 | | 0.973522 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015102 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.019106 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017697 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9811 % Double Excitation Contribution (+/-): 0.1505 % / 0.8683 % ||T1||/||T2|| : 9.8565 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 | | 0.968710 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.033335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020188 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= 0.829165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404110 10.996385 2 0.571675 15.556077 3 0.829165 22.562737 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.006894135853997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0992 % Double Excitation Contribution (+/-): 0.1950 % / 0.7058 % ||T1||/||T2|| : 10.4888 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 | | 0.988372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020850 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032801 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.021007 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.027836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.0754 % / 0.4656 % ||T1||/||T2|| : 13.5579 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 | | 0.973522 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015102 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.019106 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017697 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9811 % Double Excitation Contribution (+/-): 0.1505 % / 0.8683 % ||T1||/||T2|| : 9.8565 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 | | 0.968710 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.033335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020188 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= 0.571675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404225 10.999530 2 0.571862 15.561166 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= 0.571862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404225 10.999531 2 0.571862 15.561163 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.264197248955554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1064 % Double Excitation Contribution (+/-): 0.1934 % / 0.7002 % ||T1||/||T2|| : 10.5312 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 | | 0.988407 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020742 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032639 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020846 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.027656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4609 % Double Excitation Contribution (+/-): 0.0752 % / 0.4640 % ||T1||/||T2|| : 13.5827 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 | | 0.973528 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015081 | | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.019062 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017678 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014685 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.404225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404294 11.001409 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.431765120483988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1103 % Double Excitation Contribution (+/-): 0.1925 % / 0.6972 % ||T1||/||T2|| : 10.5543 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 | | 0.988430 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020683 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032555 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020767 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.027566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018865 ******************************************************************************* -------------------------- 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= 0.858699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4177764533 11.3682755854 2 0.6231216265 16.9560019885 3 0.8573633638 23.3300439001 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.418283033399973 @@ 3 2 -459.212937860218801 @@ 3 3 -458.978696122921349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8523 % Double Excitation Contribution : 3.1477 % ||T1||/||T2|| : 5.5470 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 | | 0.981398 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.044446 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041391 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.054692 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.073714 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.035483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3939 % Double Excitation Contribution : 2.6061 % ||T1||/||T2|| : 6.1132 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 | | 0.972698 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034082 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041821 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.058679 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.035427 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197377 Printed all double excitations greater than 0.032287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8069 % Double Excitation Contribution : 4.1931 % ||T1||/||T2|| : 4.7800 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 | | 0.966783 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.052948 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044161 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.060200 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.044946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040954 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= 0.857363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417777 11.368288 2 0.623123 16.956033 3 0.857364 23.330060 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.978695517033771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8523 % Double Excitation Contribution : 3.1477 % ||T1||/||T2|| : 5.5470 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 | | 0.981398 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.044446 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041391 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.054692 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.073714 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.035483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3939 % Double Excitation Contribution : 2.6061 % ||T1||/||T2|| : 6.1132 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 | | 0.972698 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034082 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041821 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.058679 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.035427 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197377 Printed all double excitations greater than 0.032287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8069 % Double Excitation Contribution : 4.1931 % ||T1||/||T2|| : 4.7800 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 | | 0.966783 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.052948 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044161 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.060200 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.044946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040954 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= 0.623123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417894 11.371468 2 0.623319 16.961379 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= 0.623319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417894 11.371466 2 0.623319 16.961375 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.212740418906549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8753 % Double Excitation Contribution : 3.1247 % ||T1||/||T2|| : 5.5680 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 | | 0.981515 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.044223 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041189 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.054352 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.073377 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4039 % Double Excitation Contribution : 2.5961 % ||T1||/||T2|| : 6.1253 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 | | 0.972746 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034050 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041752 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.058517 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.035326 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.032225 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417987 11.373992 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.418072962630674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8924 % Double Excitation Contribution : 3.1076 % ||T1||/||T2|| : 5.5838 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 | | 0.981602 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.044054 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041043 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.054099 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.073124 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.035257 ******************************************************************************* -------------------------- 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= 0.830171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4041098431 10.9963882046 2 0.5716747398 15.5560609876 3 0.8291653228 22.5627361731 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.431949643592475 @@ 3 2 -459.264384746935548 @@ 3 3 -459.006894163899290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0992 % Double Excitation Contribution (+/-): 0.1950 % / 0.7058 % ||T1||/||T2|| : 10.4888 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 | | 0.988372 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020850 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.027836 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032801 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.021007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.0754 % / 0.4656 % ||T1||/||T2|| : 13.5579 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 | | 0.973522 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015102 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017697 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.019106 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9811 % Double Excitation Contribution (+/-): 0.1505 % / 0.8683 % ||T1||/||T2|| : 9.8565 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 | | 0.968710 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.033335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020188 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= 0.829165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404110 10.996385 2 0.571675 15.556077 3 0.829165 22.562737 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.006894135853997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0992 % Double Excitation Contribution (+/-): 0.1950 % / 0.7058 % ||T1||/||T2|| : 10.4888 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 | | 0.988372 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020850 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.027836 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032801 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.021007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4589 % Double Excitation Contribution (+/-): 0.0754 % / 0.4656 % ||T1||/||T2|| : 13.5579 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 | | 0.973522 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015102 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017697 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.019106 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9811 % Double Excitation Contribution (+/-): 0.1505 % / 0.8683 % ||T1||/||T2|| : 9.8565 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 | | 0.968710 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.033335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020188 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= 0.571675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404225 10.999530 2 0.571862 15.561166 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= 0.571862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404225 10.999531 2 0.571862 15.561163 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.264197248955554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1064 % Double Excitation Contribution (+/-): 0.1934 % / 0.7002 % ||T1||/||T2|| : 10.5312 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 | | 0.988407 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020742 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.027656 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032639 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4609 % Double Excitation Contribution (+/-): 0.0752 % / 0.4640 % ||T1||/||T2|| : 13.5827 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 | | 0.973528 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015081 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017678 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.019062 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014685 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.404225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.404294 11.001409 Converged root to diff. -0.000069 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.431765120483988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1103 % Double Excitation Contribution (+/-): 0.1925 % / 0.6972 % ||T1||/||T2|| : 10.5543 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 | | 0.988430 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020683 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.027566 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032555 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018865 ******************************************************************************* -------------------------- 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= 0.930882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8404467150 22.8697184698 2 0.8419186733 22.9097724920 3 0.9289342122 25.2775857551 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.995612771731260 @@ 4 2 -458.994140813454806 @@ 4 3 -458.907125274487214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0990 % Double Excitation Contribution : 2.9010 % ||T1||/||T2|| : 5.7854 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 | | -0.692844 | | 3 2 | 1 2 | 9 | | 0.692844 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007150 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021379 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007150 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.011384 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.011384 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.022219 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007892 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021379 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.022219 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007892 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016148 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031533 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031533 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011458 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021149 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021149 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015356 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009732 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011194 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031533 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021149 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015356 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016148 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.011458 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.009732 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031533 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021149 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011194 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.031157 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018849 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.007843 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026004 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018326 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.031157 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.031157 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018326 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018849 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008032 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018849 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.007843 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.007843 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.031157 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018849 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007843 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026004 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008032 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026004 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026004 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022853 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019034 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022853 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022509 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012265 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007890 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014763 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009694 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013021 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019034 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022509 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007924 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007357 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007003 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008074 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014763 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022853 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019034 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022853 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022509 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007924 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.009694 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013021 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019034 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022509 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012265 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007890 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008074 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014763 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007357 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007003 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.006813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9028 % Double Excitation Contribution : 3.0972 % ||T1||/||T2|| : 5.5935 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 | | 0.693939 | | 3 2 | 1 2 | 9 | | 0.693939 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.042394 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.042394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3613 % Double Excitation Contribution : 2.6387 % ||T1||/||T2|| : 6.0743 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 | | 0.694140 | | 3 2 | 2 2 | 10 | | -0.694140 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.033634 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.033634 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.033634 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.033634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032488 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= 0.928934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840448 22.869758 2 0.841920 22.909821 3 0.928936 25.277628 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.907123739088547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0990 % Double Excitation Contribution : 2.9010 % ||T1||/||T2|| : 5.7854 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 | | -0.692844 | | 3 2 | 1 2 | 9 | | 0.692844 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007150 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021379 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007150 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.011384 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.011384 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.022219 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007892 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021379 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.022219 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007892 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016148 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031533 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031533 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011458 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021149 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021149 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015356 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009732 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011194 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031533 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021149 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015356 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016148 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.011458 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.009732 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031533 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021149 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011194 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.031157 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018849 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.007843 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026004 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018326 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.031157 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.031157 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018326 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018849 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008032 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018849 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.007843 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.007843 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.031157 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018849 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007843 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026004 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008032 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026004 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026004 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022853 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019034 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022853 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022509 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012265 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007890 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014763 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009694 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013021 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019034 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022509 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007924 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007357 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007003 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008074 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014763 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022853 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019034 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022853 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022509 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007924 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.009694 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013021 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019034 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022509 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012265 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007890 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008074 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014763 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007357 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007003 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.006813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9028 % Double Excitation Contribution : 3.0972 % ||T1||/||T2|| : 5.5935 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 | | 0.693939 | | 3 2 | 1 2 | 9 | | 0.693939 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.042394 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.042394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3613 % Double Excitation Contribution : 2.6387 % ||T1||/||T2|| : 6.0743 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 | | 0.694140 | | 3 2 | 2 2 | 10 | | -0.694140 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.033634 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.033634 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.033634 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.033634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032488 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= 0.841920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840516 22.871609 2 0.842002 22.912048 Converged root to diff. -0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.994057195260211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1038 % Double Excitation Contribution : 2.8962 % ||T1||/||T2|| : 5.7903 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 | | -0.692865 | | 3 2 | 1 2 | 9 | | 0.692865 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007148 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021372 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007148 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.011372 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.011372 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.022206 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007892 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021372 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.022206 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007892 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016139 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031521 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031521 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011444 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021138 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021138 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015357 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009728 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011191 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031521 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021138 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015357 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016139 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.011444 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.009728 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031521 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021138 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011191 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.031131 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018824 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.007844 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025995 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018167 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.031131 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.031131 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018167 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018824 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008017 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018824 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.007844 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.007844 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.031131 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018824 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007844 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025995 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008017 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025995 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025995 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022838 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019019 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022838 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022491 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012259 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007882 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014754 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009675 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013013 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019019 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022491 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007915 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007331 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006999 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008069 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014754 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022838 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019019 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022838 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022491 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007915 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.009675 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013013 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019019 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022491 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012259 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007882 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008069 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014754 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007331 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006999 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.006807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9162 % Double Excitation Contribution : 3.0838 % ||T1||/||T2|| : 5.6060 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 | | 0.693986 | | 3 2 | 1 2 | 9 | | 0.693986 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.042032 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.042032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035122 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.840516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840517 22.871636 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.995542297495433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1038 % Double Excitation Contribution : 2.8962 % ||T1||/||T2|| : 5.7903 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 | | -0.692865 | | 3 2 | 1 2 | 9 | | 0.692865 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007148 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021372 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007148 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.011372 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.011372 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.022206 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007892 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021372 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.022206 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007892 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016139 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031521 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031521 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011444 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021138 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021138 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015357 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009728 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011191 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031521 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021138 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015357 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016139 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.011444 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.009728 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031521 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021138 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011191 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.031131 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018824 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.007844 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025995 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018167 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.031131 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.031131 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018167 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018824 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008017 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018824 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.007844 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.007844 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.031131 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018824 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007844 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025995 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008017 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025995 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025995 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022838 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019019 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022838 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022491 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012259 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007882 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014754 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009675 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013013 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019019 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022491 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007915 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007331 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006999 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008069 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014754 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022838 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019019 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022838 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022491 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007915 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.009675 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013013 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019019 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022491 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012259 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007882 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008069 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014754 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007331 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006999 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.006807 ******************************************************************************* -------------------------- 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= 0.891401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8057818474 21.9264394403 2 0.8416365201 22.9020947134 3 0.8896534151 24.2087008913 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.030277639281223 @@ 4 2 -458.994422966635511 @@ 4 3 -458.946406071653200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3455 % Double Excitation Contribution (+/-): 0.0971 % / 0.5575 % ||T1||/||T2|| : 12.3199 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 | | 0.699555 | | 3 2 | 1 2 | 9 | | 0.699555 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003352 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010134 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003352 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005528 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004650 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005528 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010343 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003813 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004650 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010134 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010343 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003813 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004728 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.010062 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005597 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007808 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006705 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005190 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015386 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003614 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003463 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006543 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003999 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007652 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004435 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004378 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010531 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007770 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004833 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.004010 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005497 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005190 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015386 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003463 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004378 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010531 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004728 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003614 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007770 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010062 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006543 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005597 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003999 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004833 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007808 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007652 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.004010 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006705 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005497 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004435 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006947 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004106 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004731 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005182 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009495 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003925 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016121 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006947 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009495 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009582 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004362 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003925 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003599 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004106 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011694 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016121 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009582 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008920 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003599 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.013007 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004731 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004362 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009706 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.013007 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005182 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003936 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004367 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011563 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012029 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003928 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003502 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.004032 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004505 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006022 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007310 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009494 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005694 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004809 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004934 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003247 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006552 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003608 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003469 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007197 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003343 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003387 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003373 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004507 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005590 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003387 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003373 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004507 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003936 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004367 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011563 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005694 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004809 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004505 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006022 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007310 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009494 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012029 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003928 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003502 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005590 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003469 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007197 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003343 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004934 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003247 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006552 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003608 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.004032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.003236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0184 % Double Excitation Contribution (+/-): 0.1546 % / 0.8270 % ||T1||/||T2|| : 10.0436 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 | | 0.700279 | | 3 2 | 1 2 | 9 | | -0.700279 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.024015 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023726 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.024015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4686 % Double Excitation Contribution (+/-): 0.0690 % / 0.4624 % ||T1||/||T2|| : 13.6816 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 | | 0.696698 | | 3 2 | 2 2 | 10 | | 0.696698 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017303 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014579 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= 0.889653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.805783 21.926467 2 0.841637 22.902119 3 0.889654 24.208730 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.946405010849105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3455 % Double Excitation Contribution (+/-): 0.0971 % / 0.5575 % ||T1||/||T2|| : 12.3199 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 | | 0.699555 | | 3 2 | 1 2 | 9 | | 0.699555 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003352 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010134 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003352 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005528 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004650 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005528 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010343 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003813 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004650 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010134 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010343 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003813 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004728 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.010062 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005597 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007808 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006705 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005190 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015386 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003614 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003463 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006543 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003999 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007652 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004435 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004378 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010531 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007770 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004833 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.004010 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005497 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005190 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015386 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003463 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004378 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010531 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004728 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003614 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007770 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010062 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006543 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005597 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003999 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004833 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007808 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007652 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.004010 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006705 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005497 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004435 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006947 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004106 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004731 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005183 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009495 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003925 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016121 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006947 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009495 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009582 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004362 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003925 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003599 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004106 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011694 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016121 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009582 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008920 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003599 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.013007 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004731 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004362 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009706 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.013007 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005183 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003936 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004367 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011563 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012029 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003928 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003502 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.004032 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004505 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006022 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007310 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009494 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005694 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004809 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004934 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003247 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006552 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003608 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003469 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007197 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003343 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003387 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003373 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004507 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005590 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003387 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003373 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004507 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003936 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004367 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011563 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005694 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004809 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004505 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006022 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007310 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009494 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012029 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003928 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003502 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005590 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003469 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007197 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003343 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004934 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003247 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006552 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003608 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.004032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.003236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0184 % Double Excitation Contribution (+/-): 0.1546 % / 0.8270 % ||T1||/||T2|| : 10.0436 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 | | 0.700279 | | 3 2 | 1 2 | 9 | | -0.700279 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.024015 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023726 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.024015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4686 % Double Excitation Contribution (+/-): 0.0690 % / 0.4624 % ||T1||/||T2|| : 13.6816 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 | | 0.696698 | | 3 2 | 2 2 | 10 | | 0.696698 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017303 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014579 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= 0.841637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.805810 21.927205 2 0.841682 22.903343 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.994377100388192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3455 % Double Excitation Contribution (+/-): 0.0971 % / 0.5575 % ||T1||/||T2|| : 12.3199 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 | | 0.699555 | | 3 2 | 1 2 | 9 | | 0.699555 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003352 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010134 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003352 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005528 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004650 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005528 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010343 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003813 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004650 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010134 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010343 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003813 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004728 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.010062 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005597 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007808 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006705 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005190 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015386 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003614 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003463 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006543 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003999 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007652 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004435 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004378 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010531 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007770 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004833 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.004010 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005497 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005190 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015386 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003463 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004378 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010531 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004728 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003614 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007770 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010062 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006543 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005597 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003999 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004833 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007808 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007652 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.004010 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006705 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005497 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004435 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006947 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004106 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004731 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005183 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009495 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003925 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016121 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006947 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009495 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009582 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004362 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003925 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003599 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004106 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011694 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016121 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009582 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008920 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003599 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.013007 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004731 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004362 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009706 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.013007 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005183 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003936 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004367 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011563 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012029 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003928 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003502 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.004032 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004505 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006022 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007310 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009494 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005694 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004809 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004934 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003247 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006552 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003608 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003469 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007197 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003343 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003387 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003373 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004507 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005590 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003387 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003373 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004507 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003936 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004367 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011563 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005694 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004809 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004505 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006022 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007310 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009494 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012029 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003928 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003502 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005590 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003469 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007197 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003343 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004934 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003247 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006552 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003608 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.004032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.003236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0220 % Double Excitation Contribution (+/-): 0.1538 % / 0.8242 % ||T1||/||T2|| : 10.0622 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 | | 0.700291 | | 3 2 | 1 2 | 9 | | -0.700291 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.023861 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023587 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.023861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019779 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.805810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.805851 21.928313 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.030208774273319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3465 % Double Excitation Contribution (+/-): 0.0969 % / 0.5565 % ||T1||/||T2|| : 12.3302 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 | | 0.699560 | | 3 2 | 1 2 | 9 | | 0.699560 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003351 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010126 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003351 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005522 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004649 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005522 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010334 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003813 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004649 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010126 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010334 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003813 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004722 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.010049 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005593 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007802 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006702 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005191 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015378 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003613 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003462 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006535 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003997 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007645 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004436 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004376 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010525 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007756 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004828 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.004009 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005492 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005191 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015378 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003462 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004376 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010525 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004722 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003613 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007756 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010049 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006535 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005593 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003997 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004828 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007802 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007645 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.004009 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006702 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005492 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004436 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006943 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004102 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004730 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005180 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009466 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003916 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016096 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006943 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009466 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009574 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004357 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003916 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003595 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004102 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011689 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016096 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009574 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008912 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003595 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.013000 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004730 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004357 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009699 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.013000 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005180 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003933 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004365 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011556 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012021 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003925 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003502 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004553 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.004028 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004498 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006017 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007306 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009489 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005691 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004805 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004930 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003244 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006544 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003607 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003468 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007193 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003344 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003382 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003369 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004505 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005586 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003382 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003369 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004505 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003933 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004365 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011556 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005691 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004805 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004498 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006017 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007306 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009489 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012021 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003925 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003502 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005586 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004553 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003468 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007193 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003344 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004930 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003244 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006544 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003607 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.004028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.003233 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.6668248704 Total MP2 energy: -459.8196584397 Total CC2 energy: -459.8200108631 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6113629 | 16.63603 | 134178.640 | 97.10 | | ^1A1 | 2 | 0.8208308 | 22.33594 | 180151.544 | 97.88 | | ^1A1 | 3 | 0.8491963 | 23.10781 | 186377.041 | 98.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5937650 | 16.15717 | 130316.348 | 99.16 | | ^3A1 | 2 | 0.7256186 | 19.74509 | 159254.868 | 99.60 | | ^3A1 | 3 | 0.7706224 | 20.96970 | 169132.057 | 99.70 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4217874 | 11.47742 | 92571.642 | 97.98 | | ^1B1 | 2 | 0.6286782 | 17.10720 | 137978.919 | 98.55 | | ^1B1 | 3 | 0.8680206 | 23.62004 | 190508.498 | 98.00 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4074409 | 11.08703 | 89422.935 | 99.37 | | ^3B1 | 2 | 0.5753767 | 15.65680 | 126280.579 | 99.67 | | ^3B1 | 3 | 0.8377393 | 22.79605 | 183862.520 | 99.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4217874 | 11.47742 | 92571.642 | 97.98 | | ^1B2 | 2 | 0.6286782 | 17.10720 | 137978.919 | 98.55 | | ^1B2 | 3 | 0.8680206 | 23.62004 | 190508.498 | 98.00 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4074409 | 11.08703 | 89422.935 | 99.37 | | ^3B2 | 2 | 0.5753767 | 15.65680 | 126280.579 | 99.67 | | ^3B2 | 3 | 0.8377393 | 22.79605 | 183862.520 | 99.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8485901 | 23.09131 | 186243.991 | 98.62 | | ^1A2 | 2 | 0.8491962 | 23.10780 | 186377.028 | 98.60 | | ^1A2 | 3 | 0.9365124 | 25.48380 | 205540.710 | 98.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8115064 | 22.08221 | 178105.071 | 99.64 | | ^3A2 | 2 | 0.8510002 | 23.15689 | 186772.946 | 99.59 | | ^3A2 | 3 | 0.8948839 | 24.35103 | 196404.322 | 99.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.2086479917 2 ^1A1 -458.9991800240 3 ^1A1 -458.9708145735 1 ^3A1 -459.2262458872 2 ^3A1 -459.0943922861 3 ^3A1 -459.0493885007 1 ^1B1 -459.3982234223 2 ^1B1 -459.1913326430 3 ^1B1 -458.9519902696 1 ^3B1 -459.4125699862 2 ^3B1 -459.2446342053 3 ^3B1 -458.9822715745 1 ^1B2 -459.3982234223 2 ^1B2 -459.1913326430 3 ^1B2 -458.9519902696 1 ^3B2 -459.4125699862 2 ^3B2 -459.2446342053 3 ^3B2 -458.9822715745 1 ^1A2 -458.9714207917 2 ^1A2 -458.9708146327 3 ^1A2 -458.8834984710 1 ^3A2 -459.0085044437 2 ^3A2 -458.9690106950 3 ^3A2 -458.9251269195 Total SCF energy: -459.6668248704 Total RSTAR energy: -459.8200108631 Total CCSD energy: -459.8338423319 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6022657 | 16.38848 | 132182.049 | 95.32 | | ^1A1 | 2 | 0.8106136 | 22.05792 | 177909.115 | 95.86 | | ^1A1 | 3 | 0.8441977 | 22.97179 | 185279.967 | 97.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5859027 | 15.94322 | 128590.780 | 98.74 | | ^3A1 | 2 | 0.7203386 | 19.60141 | 158096.038 | 99.29 | | ^3A1 | 3 | 0.7680900 | 20.90079 | 168576.259 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4187721 | 11.39537 | 91909.859 | 97.15 | | ^1B1 | 2 | 0.6251324 | 17.01072 | 137200.691 | 97.54 | | ^1B1 | 3 | 0.8586993 | 23.36640 | 188462.710 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4049631 | 11.01961 | 88879.122 | 99.18 | | ^3B1 | 2 | 0.5732130 | 15.59792 | 125805.710 | 99.49 | | ^3B1 | 3 | 0.8301713 | 22.59011 | 182201.528 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4187721 | 11.39537 | 91909.859 | 97.15 | | ^1B2 | 2 | 0.6251324 | 17.01072 | 137200.691 | 97.54 | | ^1B2 | 3 | 0.8586993 | 23.36640 | 188462.710 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4049631 | 11.01961 | 88879.122 | 99.18 | | ^3B2 | 2 | 0.5732130 | 15.59792 | 125805.710 | 99.49 | | ^3B2 | 3 | 0.8301713 | 22.59011 | 182201.528 | 99.07 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8425149 | 22.92600 | 184910.653 | 97.27 | | ^1A2 | 2 | 0.8441974 | 22.97178 | 185279.920 | 97.26 | | ^1A2 | 3 | 0.9308822 | 25.33059 | 204305.032 | 97.47 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8078534 | 21.98281 | 177303.322 | 99.39 | | ^3A2 | 2 | 0.8436907 | 22.95799 | 185168.694 | 99.16 | | ^3A2 | 3 | 0.8914015 | 24.25627 | 195640.008 | 99.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.2315765956 2 ^1A1 -459.0232287527 3 ^1A1 -458.9896446806 1 ^3A1 -459.2479396241 2 ^3A1 -459.1135037746 3 ^3A1 -459.0657523711 1 ^1B1 -459.4150701966 2 ^1B1 -459.2087099817 3 ^1B1 -458.9751430330 1 ^3B1 -459.4288792503 2 ^3B1 -459.2606293331 3 ^3B1 -459.0036710812 1 ^1B2 -459.4150701966 2 ^1B2 -459.2087099817 3 ^1B2 -458.9751430330 1 ^3B2 -459.4288792503 2 ^3B2 -459.2606293331 3 ^3B2 -459.0036710812 1 ^1A2 -458.9913273980 2 ^1A2 -458.9896448926 3 ^1A2 -458.9029601033 1 ^3A2 -459.0259889486 2 ^3A2 -458.9901516742 3 ^3A2 -458.9424408588 Total SCF energy: -459.6668248704 Total RSTAR energy: -459.8338423319 Total CC3 energy: -459.8360594867 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6013629 | 16.36392 | 131983.893 | 94.76 | | ^1A1 | 2 | 0.8093956 | 22.02477 | 177641.794 | 95.52 | | ^1A1 | 3 | 0.8420017 | 22.91203 | 184798.018 | 97.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5852131 | 15.92446 | 128439.419 | 98.59 | | ^3A1 | 2 | 0.7194290 | 19.57666 | 157896.408 | 99.24 | | ^3A1 | 3 | 0.7667276 | 20.86372 | 168277.253 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4179865 | 11.37399 | 91737.437 | 96.89 | | ^1B1 | 2 | 0.6233191 | 16.96137 | 136802.721 | 97.40 | | ^1B1 | 3 | 0.8573640 | 23.33006 | 188169.639 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4042944 | 11.00141 | 88732.356 | 99.11 | | ^3B1 | 2 | 0.5718622 | 15.56116 | 125509.253 | 99.46 | | ^3B1 | 3 | 0.8291654 | 22.56274 | 181980.758 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4179865 | 11.37399 | 91737.437 | 96.89 | | ^1B2 | 2 | 0.6233191 | 16.96137 | 136802.721 | 97.40 | | ^1B2 | 3 | 0.8573640 | 23.33006 | 188169.639 | 95.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4042944 | 11.00141 | 88732.356 | 99.11 | | ^3B2 | 2 | 0.5718622 | 15.56116 | 125509.253 | 99.46 | | ^3B2 | 3 | 0.8291654 | 22.56274 | 181980.758 | 98.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8405172 | 22.87164 | 184472.199 | 97.10 | | ^1A2 | 2 | 0.8420023 | 22.91205 | 184798.141 | 96.92 | | ^1A2 | 3 | 0.9289357 | 25.27763 | 203877.829 | 97.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8058507 | 21.92831 | 176863.786 | 99.35 | | ^3A2 | 2 | 0.8416824 | 22.90334 | 184727.930 | 99.02 | | ^3A2 | 3 | 0.8896545 | 24.20873 | 195256.586 | 99.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.2346966176 2 ^1A1 -459.0266639115 3 ^1A1 -458.9940577537 1 ^3A1 -459.2508464280 2 ^3A1 -459.1166305086 3 ^3A1 -459.0693319010 1 ^1B1 -459.4180729626 2 ^1B1 -459.2127404189 3 ^1B1 -458.9786955170 1 ^3B1 -459.4317651205 2 ^3B1 -459.2641972490 3 ^3B1 -459.0068941359 1 ^1B2 -459.4180729626 2 ^1B2 -459.2127404189 3 ^1B2 -458.9786955170 1 ^3B2 -459.4317651205 2 ^3B2 -459.2641972490 3 ^3B2 -459.0068941359 1 ^1A2 -458.9955422975 2 ^1A2 -458.9940571953 3 ^1A2 -458.9071237391 1 ^3A2 -459.0302087743 2 ^3A2 -458.9943771004 3 ^3A2 -458.9464050108 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 286.442 85.817 Date and time (Linux) : Thu Jan 16 08:15:52 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 47 seconds Total wall time used in DALTON: 1 minute 26 seconds Date and time (Linux) : Thu Jan 16 08:15:52 2020 Host name : nazare094.cluster