************************************************************************ *************** 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 08:13:26 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 1.300 ******************************************************************* *********** 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 0.03641727 Isotope 1 1 : 0.00000000 0.00000000 -1.26358273 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 -1.2635827271 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0364172729 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.463590 0.000000 1.000000 0.000000 IC 0.463590 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1090141.24 MHz ( 36.363198 cm-1) @ Nuclear repulsion energy : 13.076923076923 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 -0.64448909 -1.63812776 -5.46420604 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 -104.885308 -10.722952 -8.077333 -2.649334 -0.636501 -0.243551 -0.222224 -0.029975 -0.008969 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 08:13:26 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -458.944644821 2.31D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.998506 @ MULPOP H 0.19; Cl -0.19; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.252340920 4.08D-01 -3.08D-01 5 2 2 0 Virial theorem: -V/T = 1.992136 @ MULPOP H -0.62; Cl 0.62; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.266721073 1.08D-01 -1.44D-02 5 2 2 0 Virial theorem: -V/T = 1.993206 @ MULPOP H -0.63; Cl 0.63; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.267982898 1.82D-02 -1.26D-03 5 2 2 0 Virial theorem: -V/T = 1.993053 @ MULPOP H -0.63; Cl 0.63; ----------------------------------------------------------------------------- @ 5 -459.268028912 2.17D-03 -4.60D-05 5 2 2 0 Virial theorem: -V/T = 1.993032 @ MULPOP H -0.62; Cl 0.62; ----------------------------------------------------------------------------- @ 6 -459.268029514 3.90D-04 -6.02D-07 5 2 2 0 Virial theorem: -V/T = 1.993039 @ MULPOP H -0.62; Cl 0.62; ----------------------------------------------------------------------------- @ 7 -459.268029530 8.62D-05 -1.60D-08 5 2 2 0 Virial theorem: -V/T = 1.993038 @ MULPOP H -0.62; Cl 0.62; ----------------------------------------------------------------------------- @ 8 -459.268029531 1.48D-05 -9.17D-10 5 2 2 0 Virial theorem: -V/T = 1.993038 @ MULPOP H -0.62; Cl 0.62; ----------------------------------------------------------------------------- @ 9 -459.268029531 5.01D-07 -2.94D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -459.268029531016 5.01D-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 -104.81752835 -10.59704017 -8.08244543 -1.30469078 -0.70466671 0.21376591 0.49394129 0.78801612 0.96565034 1.16047493 1.94504320 3.38986909 5.41625123 2 B1 -8.04584360 -0.49289828 0.71936674 0.89374725 2.14613366 3 B2 -8.04584360 -0.49289828 0.71936674 0.89374725 2.14613366 4 A2 0.96565034 E(LUMO) : 0.21376591 au (symmetry 1) - E(HOMO) : -0.49289828 au (symmetry 2) ------------------------------------------ gap : 0.70666419 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: -459.268029531016 @ Nuclear repulsion: 13.076923076923 @ Electronic energy: -472.344952607939 @ Final gradient norm: 0.000000501038 Date and time (Linux) : Thu Jan 16 08:13:26 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0004 0.0267 0.0522 -1.0669 -0.8775 -0.2204 -1.3096 2 H :s -0.0001 -0.0099 -0.0267 0.4821 0.4070 2.9133 -0.4018 3 H :pz 0.0001 0.0067 0.0117 -0.1348 -0.0803 -0.0136 0.1226 4 Cl :s -1.0000 -0.0013 -0.0025 0.0282 0.0170 0.0430 -0.0265 5 Cl :s -0.0003 0.9937 -0.0375 0.1995 0.1205 0.2563 -0.1666 6 Cl :s -0.0009 -0.0015 -0.0224 -0.5336 0.6358 0.1102 -0.1476 7 Cl :s -0.0002 0.0016 0.0101 0.1183 0.1764 -2.4634 1.5768 8 Cl :pz 0.0001 -0.0188 -0.9936 -0.1002 -0.0710 -0.0168 0.0474 9 Cl :pz 0.0001 0.0080 0.0176 0.0855 0.6668 0.0656 0.4373 10 Cl :pz -0.0000 -0.0007 -0.0044 -0.0942 -0.1232 0.7252 -1.7541 11 Cl :dxx 0.0003 -0.0028 -0.0006 0.0012 0.0133 0.0594 0.0996 12 Cl :dyy 0.0003 -0.0028 -0.0006 0.0012 0.0133 0.0594 0.0996 13 Cl :dzz 0.0002 -0.0039 -0.0022 -0.0100 -0.0278 0.0306 -0.1633 Orbital 8 9 10 11 12 13 1 H :s -0.4342 0.0000 -0.4321 1.3033 -0.2473 12.3239 2 H :s -0.3667 -0.0000 -2.6484 -0.1904 -1.5194 -6.3389 3 H :pz -0.0299 -0.0000 -0.2804 -1.3701 -0.1957 2.7262 4 Cl :s -0.1026 -0.0000 -0.2025 0.2018 -0.0459 -0.6479 5 Cl :s -0.6513 -0.0000 -1.3306 1.3491 0.3653 -4.3925 6 Cl :s -1.4796 -0.0000 -3.0851 2.5459 3.2533 -8.6172 7 Cl :s 2.8976 0.0000 6.8798 -2.9618 2.7212 4.2465 8 Cl :pz -0.1531 0.0000 0.0194 -0.1520 -0.0147 1.5997 9 Cl :pz -1.3672 0.0000 0.5555 0.0768 0.1014 6.5020 10 Cl :pz 1.0732 -0.0000 -1.7860 0.7731 -0.7803 -2.8888 11 Cl :dxx -0.0076 -0.5000 -0.3525 0.1874 -1.2085 0.4103 12 Cl :dyy -0.0076 0.5000 -0.3525 0.1874 -1.2085 0.4103 13 Cl :dzz -0.4142 -0.0000 0.0300 -0.6504 -1.1473 -1.0482 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0006 -0.0403 0.1747 -0.1919 1.8751 2 Cl :px -1.0000 0.0047 0.1552 0.0798 -0.3308 3 Cl :px 0.0012 -0.9756 1.5889 0.6289 -1.5921 4 Cl :px 0.0005 -0.0016 -1.9539 -0.5503 0.6497 5 Cl :dxz 0.0008 0.0218 -0.1220 0.8441 1.2947 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0006 -0.0403 0.1747 -0.1919 1.8751 2 Cl :py -1.0000 0.0047 0.1552 0.0798 -0.3308 3 Cl :py 0.0012 -0.9756 1.5889 0.6289 -1.5921 4 Cl :py 0.0005 -0.0016 -1.9539 -0.5503 0.6497 5 Cl :dyz 0.0008 0.0218 -0.1220 0.8441 1.2947 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 08:13:26 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -459.4204384440920421 Iter. 1: Coupled cluster CC2 energy : -459.4204376924178064 Iter. 2: Coupled cluster CC2 energy : -459.4207847519688244 Iter. 3: Coupled cluster CC2 energy : -459.4207931294196214 Iter. 4: Coupled cluster CC2 energy : -459.4207892349817826 Iter. 5: Coupled cluster CC2 energy : -459.4207893581930762 Iter. 6: Coupled cluster CC2 energy : -459.4207894158537329 Iter. 7: Coupled cluster CC2 energy : -459.4207894094708990 CC2 energy converged to within 0.10D-07 is -459.420789409471 Final 2-norm of the CC vector function: 6.51244416D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.2680295310 Total MP2 energy: -459.4204384441 Total CC2 energy: -459.4207894095 +--------------------------------------------+ ! 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 0.6175040839 16.8031408771 2 0.8250349994 22.4503443543 3 0.8469393304 23.0463915231 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.803285325611341 @@ 1 2 -458.595754410108327 @@ 1 3 -458.573850079030194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0235 % Double Excitation Contribution : 2.9765 % ||T1||/||T2|| : 5.7094 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 | | 0.981942 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.068567 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.048127 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.052732 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.048127 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.052732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8573 % Double Excitation Contribution : 2.1427 % ||T1||/||T2|| : 6.7580 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 | | 0.897417 | | 2 2 | 1 2 | 44 | | 0.242777 | | 3 3 | 1 2 | 50 | | 0.242780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.053682 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.032542 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.032542 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.031164 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.031164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197846 Printed all double excitations greater than 0.029276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7692 % Double Excitation Contribution : 1.2308 % ||T1||/||T2|| : 8.9581 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 | | 0.699950 | | 3 3 | 1 2 | 50 | | -0.699955 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.024804 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.024804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022188 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 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 0.6031489045 16.4125165766 2 0.7325391773 19.9334050024 3 0.7774331808 21.1550329799 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.817640504953602 @@ 1 2 -458.688250232167718 @@ 1 3 -458.643356228686628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1269 % Double Excitation Contribution (+/-): 0.2146 % / 0.6585 % ||T1||/||T2|| : 10.6554 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 | | 0.982481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.030126 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.020012 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.023743 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025657 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.020012 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.023743 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6523 % Double Excitation Contribution (+/-): 0.0836 % / 0.2641 % ||T1||/||T2|| : 16.9284 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 | | 0.817176 | | 2 2 | 1 2 | 44 | | -0.369864 | | 3 3 | 1 2 | 50 | | -0.369863 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.012136 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.013992 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.013992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199652 Printed all double excitations greater than 0.011794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6359 % Double Excitation Contribution (+/-): 0.0961 % / 0.2680 % ||T1||/||T2|| : 16.5424 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 | | 0.510756 | | 1 1 | 3 5 | 35 | | 0.207170 | | 2 2 | 1 2 | 44 | | 0.582156 | | 3 3 | 1 2 | 50 | | 0.582175 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | -0.002949 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.004537 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.002908 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007767 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.005949 | | 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | -0.003357 | | 1 1 1 1 | 5 2 5 4 | 37 26 | (-) 692 | -0.002545 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.002971 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002833 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003297 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.007542 | | 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | 0.003264 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003561 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.004502 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.002694 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006831 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.006953 | | 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.002472 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003684 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003421 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.003118 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005109 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.003340 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005641 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.007901 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004618 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.009183 | | 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.003028 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003238 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.005265 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.004233 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004897 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.002920 | | 2 1 2 1 | 1 5 2 5 | 44 37 | (-) 983 | -0.002533 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.005673 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004397 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003780 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.004501 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.002694 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006831 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.006953 | | 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.002472 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003685 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003421 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.003119 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005109 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.003340 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005641 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.007901 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004618 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.009183 | | 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.003028 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003238 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.005265 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.004233 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004896 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.002920 | | 3 1 3 1 | 1 5 2 5 | 50 37 | (-) 1262 | -0.002533 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.005673 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004397 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003780 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.008348 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.002980 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.002980 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005236 | | 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.002517 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.003053 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006083 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.003064 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.007537 | | 2 2 1 1 | 3 2 5 5 | 15 14 | (-) 1497 | -0.002447 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.005946 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.003271 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.009217 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.003641 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003772 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.005131 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.003335 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.008099 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.002492 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.004430 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.007725 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.003901 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003884 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003684 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.009218 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004896 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.008099 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.002920 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003884 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003173 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.003811 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.006226 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003285 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.003811 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.006226 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.008170 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003285 | | 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.002518 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.003054 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006085 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.003065 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.007537 | | 3 3 1 1 | 3 2 5 5 | 15 14 | (-) 2058 | -0.002447 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003685 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.009219 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004897 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.008099 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.002920 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003884 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.005946 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.003271 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.009220 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.003642 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003772 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.005132 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.003335 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.008099 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.002492 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.004430 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.007725 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.003901 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003884 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.003813 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.006226 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003285 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003164 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.003812 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.006225 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003285 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199636 Printed all double excitations greater than 0.002414 ******************************************************************************* -------------------------- 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 0.4275300122 11.6336834231 2 0.6401839543 17.4202915458 3 0.8837528075 24.0481371917 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.993259397277939 @@ 2 2 -458.780605455159503 @@ 2 3 -458.537036601965838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0216 % Double Excitation Contribution : 1.9784 % ||T1||/||T2|| : 7.0389 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 | | 0.987863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.034315 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.060356 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.031751 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.047576 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.028354 | | 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.028198 | | 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.028198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198012 Printed all double excitations greater than 0.028131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5714 % Double Excitation Contribution : 1.4286 % ||T1||/||T2|| : 8.3065 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 | | 0.978487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.029252 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.036963 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.031811 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.027712 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.027712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0529 % Double Excitation Contribution : 1.9471 % ||T1||/||T2|| : 7.0964 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 | | 0.974423 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.035131 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.038476 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.032499 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.029028 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027907 ******************************************************************************* -------------------------- 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 0.4133301846 11.2472864579 2 0.5869203393 15.9709148547 3 0.8510932279 23.1594248236 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.007459224902675 @@ 2 2 -458.833869070121182 @@ 2 3 -458.569696181543634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3888 % Double Excitation Contribution (+/-): 0.1702 % / 0.4411 % ||T1||/||T2|| : 12.7514 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 | | 0.992105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.016903 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025613 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019269 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023532 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.017952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6750 % Double Excitation Contribution (+/-): 0.0688 % / 0.2562 % ||T1||/||T2|| : 17.5125 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 | | 0.972438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.015184 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.013305 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.013305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199675 Printed all double excitations greater than 0.011402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4985 % Double Excitation Contribution (+/-): 0.1180 % / 0.3835 % ||T1||/||T2|| : 14.0856 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 | | 0.962838 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.018586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014163 ******************************************************************************* -------------------------- 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 0.4275300122 11.6336834231 2 0.6401839543 17.4202915458 3 0.8837528075 24.0481371917 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.993259397277939 @@ 3 2 -458.780605455159503 @@ 3 3 -458.537036601965838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0216 % Double Excitation Contribution : 1.9784 % ||T1||/||T2|| : 7.0389 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 | | 0.987863 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.028198 | | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.028354 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.034315 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.047576 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.060356 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.031751 | | 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.028198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198012 Printed all double excitations greater than 0.028131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5714 % Double Excitation Contribution : 1.4286 % ||T1||/||T2|| : 8.3065 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 | | 0.978487 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.027712 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.029252 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.036963 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.031811 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.027712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0529 % Double Excitation Contribution : 1.9471 % ||T1||/||T2|| : 7.0964 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 | | 0.974423 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.032499 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.029028 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.035131 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.038476 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027907 ******************************************************************************* -------------------------- 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 0.4133301846 11.2472864579 2 0.5869203393 15.9709148547 3 0.8510932279 23.1594248236 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.007459224902675 @@ 3 2 -458.833869070121182 @@ 3 3 -458.569696181543634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3888 % Double Excitation Contribution (+/-): 0.1702 % / 0.4411 % ||T1||/||T2|| : 12.7514 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 | | 0.992105 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.016903 | | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023532 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025613 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.017952 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6750 % Double Excitation Contribution (+/-): 0.0688 % / 0.2562 % ||T1||/||T2|| : 17.5125 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 | | 0.972438 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.013305 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.015184 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.013305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199675 Printed all double excitations greater than 0.011402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4985 % Double Excitation Contribution (+/-): 0.1180 % / 0.3835 % ||T1||/||T2|| : 14.0856 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 | | 0.962838 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.018586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014163 ******************************************************************************* -------------------------- 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 0.8464174012 23.0321891071 2 0.8469392634 23.0463897001 3 0.9471658371 25.7736935037 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.574372008233695 @@ 4 2 -458.573850146026189 @@ 4 3 -458.473623572377335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6391 % Double Excitation Contribution : 1.3609 % ||T1||/||T2|| : 8.5137 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 | | -0.697491 | | 3 2 | 1 2 | 9 | | 0.697539 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.024747 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.024747 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.024746 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.024746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6092 % Double Excitation Contribution : 1.3908 % ||T1||/||T2|| : 8.4202 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 | | 0.699275 | | 3 2 | 1 2 | 9 | | 0.699495 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.024787 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.024779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6597 % Double Excitation Contribution : 1.3403 % ||T1||/||T2|| : 8.5797 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 | | 0.697887 | | 3 2 | 2 2 | 10 | | -0.697898 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.025664 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.025664 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.025664 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.025664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023154 ******************************************************************************* -------------------------- 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 0.8092904312 22.0219128617 2 0.8486470586 23.0928611690 3 0.9046168183 24.6158758067 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.611498978240661 @@ 4 2 -458.572142350917375 @@ 4 3 -458.516172591128850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6442 % Double Excitation Contribution (+/-): 0.0865 % / 0.2693 % ||T1||/||T2|| : 16.7358 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 | | 0.699769 | | 3 2 | 1 2 | 9 | | 0.699770 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.002828 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.008187 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.002828 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003081 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004771 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003081 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.007877 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004771 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008187 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007877 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.002825 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.006930 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.004079 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.006755 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004840 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005231 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.011756 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.002596 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004228 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003149 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006681 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.005048 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.007686 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.005526 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.003149 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003130 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004433 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (+) 462 | -0.002538 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005231 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011756 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.002596 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.005048 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.007686 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (+) 542 | -0.002538 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.002825 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005526 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006930 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004228 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.004079 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003149 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003149 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.006755 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006681 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003130 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004840 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004433 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005827 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003010 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004089 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004474 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.005160 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.002791 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.008605 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005827 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.005160 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.005988 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003053 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.002791 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003010 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011556 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.008605 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.005988 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006558 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.008399 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004089 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003053 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008657 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.008399 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004474 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003664 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005214 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.006943 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002775 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.007750 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003202 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.002841 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003133 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.003164 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005520 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004919 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005486 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.004345 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.003313 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004433 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005707 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.002397 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.004535 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003676 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003407 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005035 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003676 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003407 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003664 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005214 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.006943 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002775 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.004345 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.003313 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.003164 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005520 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004919 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005486 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.007750 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003202 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005035 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002841 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.004535 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004433 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005707 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002397 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199644 Printed all double excitations greater than 0.002386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5899 % Double Excitation Contribution (+/-): 0.0856 % / 0.3245 % ||T1||/||T2|| : 15.5842 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 | | 0.701124 | | 3 2 | 1 2 | 9 | | -0.701123 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010367 | | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.004067 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008173 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.004067 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003223 | | 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.003671 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005340 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.003223 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.007882 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005340 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008173 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007882 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.002931 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.007158 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.004145 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.006980 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.004984 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005391 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.006980 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004413 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.003224 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.006863 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.006863 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005701 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003324 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003128 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004515 | | 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003128 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005391 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.006980 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.006863 | | 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003128 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.002931 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005701 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007158 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004413 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.004145 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003224 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003324 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.006980 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006863 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003128 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004984 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004515 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.005967 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003418 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004926 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004403 | | 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.008966 | | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.007429 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007252 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.006324 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.005967 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005967 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010812 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.007253 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.006051 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.005801 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.006324 | | 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004251 | | 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.004216 | | 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003418 | | 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.004420 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003418 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.005967 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003418 | | 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.008966 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.004403 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004926 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.006246 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.006051 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.003938 | | 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.004419 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.004403 | | 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.003040 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004403 | | 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.007053 | | 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.005608 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003777 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005391 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.007053 | | 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.002801 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010858 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.002943 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002875 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003326 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.003256 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.005645 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.005008 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.005608 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003898 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.004265 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004566 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005826 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.002953 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006270 | | 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003115 | | 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.007053 | | 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.005608 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.003757 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003560 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005127 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003757 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003560 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003777 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005391 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007053 | | 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002801 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003898 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004266 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.003257 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005645 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.005008 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005608 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010858 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.002943 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005127 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002875 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.002953 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006270 | | 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003115 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004566 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005826 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199590 Printed all double excitations greater than 0.002561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7234 % Double Excitation Contribution (+/-): 0.0572 % / 0.2194 % ||T1||/||T2|| : 18.9890 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 | | 0.695679 | | 3 2 | 2 2 | 10 | | 0.695673 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.012059 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.012060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199723 Printed all double excitations greater than 0.010518 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 : -459.4207894094708990 Iter. 1: Coupled cluster CCSD energy : -459.4322610913038716 Iter. 2: Coupled cluster CCSD energy : -459.4344966715823944 Iter. 3: Coupled cluster CCSD energy : -459.4345631810190298 Iter. 4: Coupled cluster CCSD energy : -459.4345585348960412 Iter. 5: Coupled cluster CCSD energy : -459.4345571906222858 Iter. 6: Coupled cluster CCSD energy : -459.4345579111672464 Iter. 7: Coupled cluster CCSD energy : -459.4345578587962109 Iter. 8: Coupled cluster CCSD energy : -459.4345578576812272 CCSD energy converged to within 0.10D-07 is -459.434557857681 Final 2-norm of the CC vector function: 5.27969177D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.2680295310 Total RSTAR energy: -459.4207894095 Total CCSD energy: -459.4345578577 +--------------------------------------------+ ! 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 0.6073454784 16.5267111616 2 0.8144295389 22.1617550937 3 0.8420403741 22.9130841391 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.827212379257105 @@ 1 2 -458.620128318827483 @@ 1 3 -458.592517483611346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1233 % Double Excitation Contribution : 4.8767 % ||T1||/||T2|| : 4.4165 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 | | 0.972538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.086369 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.051915 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068801 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.051915 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068801 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.044621 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.044621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195062 Printed all double excitations greater than 0.044167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7929 % Double Excitation Contribution : 4.2071 % ||T1||/||T2|| : 4.7717 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 | | 0.889606 | | 2 2 | 1 2 | 44 | | 0.238033 | | 3 3 | 1 2 | 50 | | 0.238033 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.078627 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.041837 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.041837 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.047259 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.045366 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.045366 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.047259 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.045366 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.045366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195748 Printed all double excitations greater than 0.041022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6138 % Double Excitation Contribution : 2.3862 % ||T1||/||T2|| : 6.3959 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 | | 0.696532 | | 3 3 | 1 2 | 50 | | -0.696532 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 2 4 | 44 25 | 971 | 0.007490 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.006927 | | 2 1 2 1 | 1 2 2 5 | 44 34 | 980 | 0.010881 | | 2 1 2 1 | 1 3 2 5 | 44 35 | 981 | -0.012541 | | 3 1 3 1 | 1 1 2 4 | 50 25 | 1250 | -0.007490 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.006927 | | 3 1 3 1 | 1 2 2 5 | 50 34 | 1259 | -0.010881 | | 3 1 3 1 | 1 3 2 5 | 50 35 | 1260 | 0.012541 | | 2 2 2 2 | 1 1 2 2 | 44 44 | 990 | -0.026230 | | 2 2 2 2 | 2 1 2 2 | 45 44 | 1034 | -0.017187 | | 2 2 2 2 | 2 2 2 2 | 45 45 | 1035 | 0.016410 | | 3 3 3 3 | 1 1 2 2 | 50 50 | 1275 | 0.026230 | | 3 3 3 3 | 2 1 2 2 | 51 50 | 1325 | 0.017187 | | 3 3 3 3 | 2 2 2 2 | 51 51 | 1326 | -0.016410 | | 2 2 1 1 | 1 1 4 4 | 10 10 | 1433 | -0.011845 | | 2 2 1 1 | 2 1 4 4 | 11 10 | 1443 | 0.010392 | | 2 2 1 1 | 2 1 5 4 | 14 10 | 1479 | 0.018658 | | 2 2 1 1 | 1 2 5 4 | 13 11 | 1467 | 0.009560 | | 2 2 1 1 | 2 1 5 5 | 14 13 | 1482 | -0.021194 | | 2 2 1 1 | 3 1 5 5 | 15 13 | 1496 | -0.007016 | | 1 2 2 1 | 2 1 2 4 | 25 10 | 1688 | -0.014256 | | 1 2 2 1 | 3 1 2 4 | 26 10 | 1713 | -0.006601 | | 1 2 2 1 | 4 1 2 4 | 27 10 | 1739 | 0.016508 | | 1 2 2 1 | 1 1 2 5 | 24 13 | 1667 | -0.007337 | | 1 2 2 1 | 2 1 2 5 | 25 13 | 1691 | 0.011847 | | 1 2 2 1 | 4 1 2 5 | 27 13 | 1742 | -0.017357 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.012274 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.007348 | | 1 2 2 1 | 3 2 2 5 | 26 14 | 1717 | 0.008107 | | 1 2 2 1 | 4 2 2 5 | 27 14 | 1743 | 0.007937 | | 1 2 2 1 | 5 2 2 5 | 28 14 | 1770 | 0.009537 | | 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.029018 | | 4 2 3 1 | 1 1 2 5 | 33 13 | 1919 | 0.020439 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.014484 | | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.027828 | | 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.027660 | | 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.028349 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.018915 | | 1 1 2 2 | 5 2 2 2 | 28 25 | 1781 | -0.017624 | | 1 1 2 2 | 5 3 2 2 | 28 26 | 1782 | -0.013917 | | 1 1 2 2 | 4 4 2 2 | 27 27 | 1756 | 0.013169 | | 1 1 2 2 | 5 4 2 2 | 28 27 | 1783 | 0.023776 | | 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.012922 | | 4 1 3 2 | 1 3 2 2 | 33 26 | 1932 | -0.007615 | | 4 1 3 2 | 1 5 2 2 | 33 28 | 1934 | -0.009122 | | 4 4 3 3 | 1 1 2 2 | 33 33 | 1939 | -0.012964 | | 3 3 1 1 | 1 1 4 4 | 10 10 | 1994 | 0.011845 | | 3 3 1 1 | 2 1 4 4 | 11 10 | 2004 | -0.010392 | | 3 3 1 1 | 2 1 5 4 | 14 10 | 2040 | -0.018658 | | 3 3 1 1 | 1 2 5 4 | 13 11 | 2028 | -0.009560 | | 3 3 1 1 | 2 1 5 5 | 14 13 | 2043 | 0.021194 | | 3 3 1 1 | 3 1 5 5 | 15 13 | 2057 | 0.007016 | | 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.029018 | | 4 3 2 1 | 1 1 2 5 | 17 13 | 2088 | -0.020439 | | 1 3 3 1 | 2 1 2 4 | 27 10 | 2300 | 0.014256 | | 1 3 3 1 | 3 1 2 4 | 28 10 | 2327 | 0.006601 | | 1 3 3 1 | 4 1 2 4 | 29 10 | 2355 | 0.016508 | | 1 3 3 1 | 1 1 2 5 | 26 13 | 2277 | 0.007337 | | 1 3 3 1 | 2 1 2 5 | 27 13 | 2303 | -0.011847 | | 1 3 3 1 | 4 1 2 5 | 29 13 | 2358 | -0.017357 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.012274 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.007348 | | 1 3 3 1 | 3 2 2 5 | 28 14 | 2331 | -0.008107 | | 1 3 3 1 | 4 2 2 5 | 29 14 | 2359 | 0.007937 | | 1 3 3 1 | 5 2 2 5 | 30 14 | 2388 | -0.009537 | | 4 4 2 2 | 1 1 2 2 | 17 17 | 2092 | 0.012964 | | 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.012922 | | 1 4 3 2 | 3 1 2 2 | 28 17 | 2334 | 0.007615 | | 1 4 3 2 | 5 1 2 2 | 30 17 | 2391 | 0.009122 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.014484 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.027828 | | 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.027660 | | 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.028349 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.018915 | | 1 1 3 3 | 5 2 2 2 | 30 27 | 2401 | 0.017624 | | 1 1 3 3 | 5 3 2 2 | 30 28 | 2402 | 0.013917 | | 1 1 3 3 | 4 4 2 2 | 29 29 | 2374 | -0.013169 | | 1 1 3 3 | 5 4 2 2 | 30 29 | 2403 | 0.023776 | | 3 4 2 1 | 1 1 2 4 | 9 4 | 2540 | 0.020965 | | 3 4 2 1 | 1 1 2 5 | 9 5 | 2541 | -0.018185 | | 2 4 3 1 | 1 1 2 4 | 15 4 | 2609 | -0.020965 | | 2 4 3 1 | 1 1 2 5 | 15 5 | 2610 | 0.018185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.197599 Printed all double excitations greater than 0.006179 -------------------------- 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 0.5942660699 16.1708023503 2 0.7280563458 19.8114209529 3 0.7736627644 21.0524347323 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.840291787806393 @@ 1 2 -458.706501511849979 @@ 1 3 -458.660895093235695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6738 % Double Excitation Contribution (+/-): 0.2209 % / 1.1053 % ||T1||/||T2|| : 8.6256 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 | | 0.982144 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.038031 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026911 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034071 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026911 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3662 % Double Excitation Contribution (+/-): 0.1046 % / 0.5292 % ||T1||/||T2|| : 12.5211 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 | | 0.843273 | | 2 2 | 1 2 | 44 | | -0.338669 | | 3 3 | 1 2 | 50 | | -0.338668 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018481 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.018200 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016908 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.018200 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016908 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.016175 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.016175 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.016175 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.016175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4171 % Double Excitation Contribution (+/-): 0.1125 % / 0.4704 % ||T1||/||T2|| : 13.0596 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 | | 0.466302 | | 2 2 | 1 2 | 44 | | 0.602338 | | 3 3 | 1 2 | 50 | | 0.602348 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005552 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.004123 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.009762 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.007745 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003340 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003826 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.011587 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003313 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005377 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003260 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006381 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007249 | | 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003076 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003822 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003545 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.003559 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005428 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004956 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.003700 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.009986 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006135 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.012427 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003801 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.007205 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.006236 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004764 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003646 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006146 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004342 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003663 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005377 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003260 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006381 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007249 | | 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003076 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003822 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003545 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.003559 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005428 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004956 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.003700 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.009987 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006135 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.012427 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003801 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.007205 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.006236 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004764 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003646 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006146 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004342 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003663 | | 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003452 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011573 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003982 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003982 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005869 | | 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003452 | | 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003145 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007107 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004722 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.009808 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007896 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.005108 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.011738 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005106 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005732 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007816 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.005805 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.010806 | | 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | -0.003200 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004097 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.006533 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.011915 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005333 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.004393 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003822 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.011738 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004764 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.010806 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003646 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.004393 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.004607 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.004931 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.009239 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003982 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.004931 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.009239 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010348 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003982 | | 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003145 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007107 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004722 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.009808 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003822 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.011738 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004764 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.010806 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003646 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.004393 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007896 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.005108 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.011738 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005106 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005732 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007816 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.005805 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.010806 | | 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | -0.003200 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004097 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.006533 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.011915 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005333 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.004393 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.004931 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.009239 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003982 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.004608 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.004931 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.009239 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003982 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.003054 ******************************************************************************* -------------------------- 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 0.4243696454 11.5476854682 2 0.6366686049 17.3246340228 3 0.8746371820 23.8000884048 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.010188212273249 @@ 2 2 -458.797889252765344 @@ 2 3 -458.559920675639773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1677 % Double Excitation Contribution : 2.8323 % ||T1||/||T2|| : 5.8572 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 | | 0.983476 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.034066 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.074688 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037201 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.052797 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.036397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5502 % Double Excitation Contribution : 2.4498 % ||T1||/||T2|| : 6.3102 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 | | 0.974028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041787 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.031442 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.051043 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.045793 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.032626 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.032626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2420 % Double Excitation Contribution : 3.7580 % ||T1||/||T2|| : 5.0606 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 | | 0.966072 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.051714 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.057481 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.046217 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.042860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196206 Printed all double excitations greater than 0.038771 ******************************************************************************* -------------------------- 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 0.4107811691 11.1779242174 2 0.5848191230 15.9137378499 3 0.8434827109 22.9523321199 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.023776688623457 @@ 2 2 -458.849738734659240 @@ 2 3 -458.591075146814092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2023 % Double Excitation Contribution (+/-): 0.1700 % / 0.6278 % ||T1||/||T2|| : 11.1515 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 | | 0.991145 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030946 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019067 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.027165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4935 % Double Excitation Contribution (+/-): 0.0711 % / 0.4354 % ||T1||/||T2|| : 14.0155 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 | | 0.972272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020227 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015023 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.016856 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.016856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0891 % Double Excitation Contribution (+/-): 0.1340 % / 0.7769 % ||T1||/||T2|| : 10.4298 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 | | 0.962826 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029288 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.023328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019088 ******************************************************************************* -------------------------- 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 0.4243696454 11.5476854682 2 0.6366686049 17.3246340228 3 0.8746371820 23.8000884048 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.010188212273249 @@ 3 2 -458.797889252765344 @@ 3 3 -458.559920675639773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1677 % Double Excitation Contribution : 2.8323 % ||T1||/||T2|| : 5.8572 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 | | 0.983476 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.036397 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.034066 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.052797 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.074688 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5502 % Double Excitation Contribution : 2.4498 % ||T1||/||T2|| : 6.3102 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 | | 0.974028 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.031442 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.032626 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041787 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.051043 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.045793 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.032626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2420 % Double Excitation Contribution : 3.7580 % ||T1||/||T2|| : 5.0606 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 | | 0.966072 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.046217 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.042860 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.051714 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.057481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196206 Printed all double excitations greater than 0.038771 ******************************************************************************* -------------------------- 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 0.4107811691 11.1779242174 2 0.5848191230 15.9137378499 3 0.8434827109 22.9523321199 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.023776688623457 @@ 3 2 -458.849738734659240 @@ 3 3 -458.591075146814092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2023 % Double Excitation Contribution (+/-): 0.1700 % / 0.6278 % ||T1||/||T2|| : 11.1515 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 | | 0.991145 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.027165 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030946 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4935 % Double Excitation Contribution (+/-): 0.0711 % / 0.4354 % ||T1||/||T2|| : 14.0155 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 | | 0.972272 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015023 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.016856 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020227 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.016856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0891 % Double Excitation Contribution (+/-): 0.1340 % / 0.7769 % ||T1||/||T2|| : 10.4298 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 | | 0.962826 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.029288 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.023328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019088 ******************************************************************************* -------------------------- 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 0.8405793171 22.8733267558 2 0.8420396168 22.9130635327 3 0.9413399810 25.6151638959 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.593978540610237 @@ 4 2 -458.592518240883919 @@ 4 3 -458.493217876654796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3276 % Double Excitation Contribution : 2.6724 % ||T1||/||T2|| : 6.0349 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 | | -0.693849 | | 3 2 | 1 2 | 9 | | 0.693849 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007390 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019872 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007390 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009881 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009881 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023265 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007359 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019872 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023265 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007359 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015051 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007690 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030134 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030134 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006552 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012320 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021510 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021510 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014233 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007905 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.007804 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010635 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030134 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021510 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006552 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014233 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015051 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012320 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007905 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007690 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.007804 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030134 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021510 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010635 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029300 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018649 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024584 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014399 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007033 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029300 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029300 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014399 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018649 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.006796 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018649 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007033 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029300 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018649 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024584 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.006796 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024584 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024584 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.021389 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019023 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.021389 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022555 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011946 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007286 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013559 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.011512 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.011615 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019023 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022555 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007906 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006919 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008245 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013559 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.021389 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019023 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.021389 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022555 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007906 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.011512 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.011615 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019023 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022555 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011946 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007286 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008245 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013559 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006919 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.006539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2718 % Double Excitation Contribution : 2.7282 % ||T1||/||T2|| : 5.9711 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 | | 0.695311 | | 3 2 | 1 2 | 9 | | 0.695310 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 10 10 | 307 | -0.023650 | | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.010375 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.018625 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.010375 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009541 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009541 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021157 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007002 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.018625 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.021157 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007002 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014232 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.028967 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.016480 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007324 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011824 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020401 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.017326 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.012255 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007337 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008092 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.009521 | | 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.007921 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.016480 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.017326 | | 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.007921 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.007324 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.012255 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.014232 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.011824 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | -0.007337 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.008092 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.028968 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020401 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.009521 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.028302 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018882 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023735 | | 1 1 3 2 | 8 2 2 1 | 33 17 | 561 | 0.026292 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.028957 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.027763 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.027617 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.012900 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.028302 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.027763 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.017594 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.018882 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.027617 | | 1 1 3 2 | 1 5 2 2 | 26 28 | 917 | -0.010923 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.007603 | | 1 1 3 2 | 3 5 2 2 | 28 28 | 919 | -0.013896 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.012900 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007603 | | 1 1 3 2 | 2 6 2 2 | 27 29 | 951 | 0.025884 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.009106 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | -0.017594 | | 1 1 3 2 | 1 7 2 2 | 26 30 | 983 | -0.013896 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.009106 | | 1 1 3 2 | 3 7 2 2 | 28 30 | 985 | 0.008242 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.023735 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.020926 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.032047 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010902 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006914 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014629 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010863 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012521 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018154 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.020312 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.009143 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008640 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.018133 | | 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.007480 | | 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007480 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.020926 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.020312 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.009143 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.010863 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.012521 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018154 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.032047 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.010902 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | 0.006914 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008640 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.018133 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.014629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.006607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4252 % Double Excitation Contribution : 2.5748 % ||T1||/||T2|| : 6.1513 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 | | 0.694741 | | 3 2 | 2 2 | 10 | | -0.694741 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012861 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012861 | | 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.009022 | | 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.009022 | | 3 2 1 1 | 3 2 5 5 | 15 14 | 444 | 0.006628 | | 3 2 1 1 | 2 3 5 5 | 14 15 | 476 | -0.006628 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.016376 | | 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | 0.014355 | | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.032012 | | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.009004 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032012 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.012099 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.024376 | | 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | 0.029969 | | 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.029969 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032012 | | 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | 0.029969 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.016376 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.012099 | | 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | -0.014355 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.024376 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.032012 | | 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | 0.029969 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.009004 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.009804 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.017431 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007161 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013633 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.009804 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.009804 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.017431 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.017431 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.009804 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.017431 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007161 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013633 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007161 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007161 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013633 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013633 | | 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | 0.022826 | | 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | -0.023294 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010403 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022626 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.013950 | | 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | 0.011548 | | 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | -0.022826 | | 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | -0.006862 | | 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.006501 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.007770 | | 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014831 | | 4 1 1 1 | 1 1 2 5 | 2 33 | 1635 | -0.006726 | | 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011959 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009748 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.007755 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010403 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.009553 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.008507 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.019870 | | 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | 0.023294 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.006571 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.007770 | | 3 1 2 1 | 2 7 2 4 | 10 31 | 1609 | -0.006561 | | 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012951 | | 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | -0.013219 | | 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020229 | | 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | -0.022826 | | 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | 0.023294 | | 2 1 3 1 | 2 6 1 4 | 13 30 | 1595 | -0.006765 | | 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | 0.007664 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010403 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.009553 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009748 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.007755 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010403 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022626 | | 4 3 1 3 | 1 3 2 1 | 2 49 | 1907 | 0.006765 | | 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | -0.007664 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.013950 | | 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | -0.011548 | | 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | -0.022826 | | 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | 0.006862 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.006571 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.007770 | | 3 3 2 3 | 2 3 2 1 | 10 49 | 1915 | 0.006561 | | 3 3 2 3 | 3 2 1 2 | 8 51 | 1947 | 0.006726 | | 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020229 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.008507 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.019870 | | 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | 0.023294 | | 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.006501 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.007770 | | 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014831 | | 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012951 | | 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | 0.013219 | | 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197408 Printed all double excitations greater than 0.006418 ******************************************************************************* -------------------------- 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 0.8058132903 21.9272950437 2 0.8415240422 22.8990340338 3 0.9010764559 24.5195376443 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.628744567384899 @@ 4 2 -458.593033815498529 @@ 4 3 -458.533481401773145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4032 % Double Excitation Contribution (+/-): 0.0926 % / 0.5042 % ||T1||/||T2|| : 12.9054 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 | | 0.699523 | | 3 2 | 1 2 | 9 | | 0.699523 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003460 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009422 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003460 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004789 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004534 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004789 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010819 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003552 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004534 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009422 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010819 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003552 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003439 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008821 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.006153 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007455 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006375 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005064 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014729 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003315 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003500 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006228 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.005160 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007849 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003948 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004671 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010748 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006685 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003246 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.003964 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003867 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004978 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005064 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014729 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003500 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004671 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010748 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003439 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003315 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006685 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008821 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006228 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003246 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006153 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005160 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003964 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007455 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007849 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003867 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006375 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004978 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003948 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007128 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003518 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004618 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004824 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007378 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003854 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.014343 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007128 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007378 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009441 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003575 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003854 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003518 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012514 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.014343 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009441 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007684 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012103 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004618 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003575 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008986 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012103 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004824 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003913 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004366 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.010871 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.011922 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003693 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003673 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004315 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003613 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005543 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006167 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006648 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009525 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005856 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004849 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004441 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006545 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003230 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003898 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006639 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003871 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003134 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004062 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003127 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005281 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003871 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003134 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004062 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003127 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003913 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004366 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.010871 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005856 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004849 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005543 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006167 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006648 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009525 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011922 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003693 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003673 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005281 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004315 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003898 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006639 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004441 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006545 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003230 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.003090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1556 % Double Excitation Contribution (+/-): 0.1224 % / 0.7220 % ||T1||/||T2|| : 10.8362 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 | | 0.700821 | | 3 2 | 1 2 | 9 | | -0.700821 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.018959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 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 : 24.5195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4875 % Double Excitation Contribution (+/-): 0.0644 % / 0.4481 % ||T1||/||T2|| : 13.9333 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 | | 0.696193 | | 3 2 | 2 2 | 10 | | 0.696193 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016482 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014317 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 : -459.4345578576812272 Iter. 1: Coupled cluster CC3 energy : -459.4366073625948275 Iter. 2: Coupled cluster CC3 energy : -459.4367326331586696 Iter. 3: Coupled cluster CC3 energy : -459.4367513016597400 Iter. 4: Coupled cluster CC3 energy : -459.4367511044861203 Iter. 5: Coupled cluster CC3 energy : -459.4367512463309708 Iter. 6: Coupled cluster CC3 energy : -459.4367512477419950 CC3 energy converged to within 0.10D-07 is -459.436751247742 Final 2-norm of the CC vector function: 1.25400555D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.2680295310 Total RSTAR energy: -459.4345578577 Total CC3 energy: -459.4367512477 +--------------------------------------------+ ! 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= 0.842040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6064521271 16.5024018347 2 0.8133053103 22.1311632784 3 0.8398390126 22.8531820464 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.830299120671953 @@ 1 2 -458.623445937446945 @@ 1 3 -458.596912235140280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4995 % Double Excitation Contribution : 5.5005 % ||T1||/||T2|| : 4.1449 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 | | 0.969326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091920 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.056749 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073261 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.056749 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073261 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047297 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.194422 Printed all double excitations greater than 0.046906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4523 % Double Excitation Contribution : 4.5477 % ||T1||/||T2|| : 4.5814 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 | | 0.886083 | | 2 2 | 1 2 | 44 | | 0.241545 | | 3 3 | 1 2 | 50 | | 0.241545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.082036 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043443 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043443 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049068 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.047063 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.047063 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049068 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.047063 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.047063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2953 % Double Excitation Contribution : 2.7047 % ||T1||/||T2|| : 5.9977 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 | | 0.695326 | | 3 3 | 1 2 | 50 | | -0.695326 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.035354 | | 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.033033 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.035354 | | 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.033033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032892 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= 0.839839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606452 16.502409 2 0.813306 22.131190 3 0.839841 22.853232 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 -458.596910405235519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4995 % Double Excitation Contribution : 5.5005 % ||T1||/||T2|| : 4.1449 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 | | 0.969326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091920 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.056749 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073261 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.056749 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073261 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047297 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.194422 Printed all double excitations greater than 0.046906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4523 % Double Excitation Contribution : 4.5477 % ||T1||/||T2|| : 4.5814 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 | | 0.886083 | | 2 2 | 1 2 | 44 | | 0.241546 | | 3 3 | 1 2 | 50 | | 0.241546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.082036 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043443 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043443 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049068 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.047063 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.047063 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049068 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.047063 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.047063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2953 % Double Excitation Contribution : 2.7047 % ||T1||/||T2|| : 5.9977 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 | | 0.695326 | | 3 3 | 1 2 | 50 | | -0.695326 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.035354 | | 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.033033 | | 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.035354 | | 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.033033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032892 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= 0.813306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606467 16.502801 2 0.813322 22.131617 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.623429264434378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5052 % Double Excitation Contribution : 5.4948 % ||T1||/||T2|| : 4.1472 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 | | 0.969356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091868 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.056700 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073223 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.056700 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073223 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047276 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.194428 Printed all double excitations greater than 0.046882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4549 % Double Excitation Contribution : 4.5451 % ||T1||/||T2|| : 4.5828 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 | | 0.886105 | | 2 2 | 1 2 | 44 | | 0.241534 | | 3 3 | 1 2 | 50 | | 0.241534 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.082013 | | 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043429 | | 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043429 | | 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049053 | | 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.047050 | | 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.047050 | | 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049053 | | 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.047050 | | 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.047050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042639 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606557 16.505264 Converged root to diff. -0.000091 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.830193954330127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5479 % Double Excitation Contribution : 5.4521 % ||T1||/||T2|| : 4.1643 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 | | 0.969574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091531 | | 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.056353 | | 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.072940 | | 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.056353 | | 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.072940 | | 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047100 | | 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194472 Printed all double excitations greater than 0.046699 -------------------------- 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= 0.773663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5936140908 16.1530610970 2 0.7270441502 19.7838777092 3 0.7724451515 21.0193017975 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.843137156950434 @@ 1 2 -458.709707097524529 @@ 1 3 -458.664306096282417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5067 % Double Excitation Contribution (+/-): 0.2489 % / 1.2444 % ||T1||/||T2|| : 8.1220 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 | | 0.981199 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.040542 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.029277 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036247 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.029277 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3306 % Double Excitation Contribution (+/-): 0.1096 % / 0.5598 % ||T1||/||T2|| : 12.1818 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 | | 0.838269 | | 2 2 | 1 2 | 44 | | -0.344865 | | 3 3 | 1 2 | 50 | | -0.344865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019089 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.018623 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017437 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.018623 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017437 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.016586 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.016586 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.016586 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.016586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3762 % Double Excitation Contribution (+/-): 0.1180 % / 0.5058 % ||T1||/||T2|| : 12.6214 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 | | 0.471194 | | 2 2 | 1 2 | 44 | | 0.600507 | | 3 3 | 1 2 | 50 | | 0.600512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005797 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.004327 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010122 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.008019 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003374 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003922 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.012101 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003396 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005524 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003399 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006593 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007509 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003736 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003970 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.004019 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005660 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005204 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.004157 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.010416 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006445 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013113 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003840 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.007511 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.006504 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004710 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003713 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006303 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004366 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003792 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005524 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003399 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006593 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007509 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003736 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003970 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.004019 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005660 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005204 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.004157 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.010416 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006445 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013113 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003840 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.007511 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.006504 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004710 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003713 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006303 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004366 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003792 | | 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003414 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011785 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004046 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004046 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006119 | | 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003414 | | 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003214 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007242 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004867 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010061 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008065 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.005198 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.011924 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005245 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005995 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008319 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.005949 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.011017 | | 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | -0.003292 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004073 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007160 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.012447 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005581 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.004431 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003736 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.011924 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004710 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.011017 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003713 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.004431 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.005135 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.005415 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.009681 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004214 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.005415 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.009681 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010526 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004214 | | 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003214 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007242 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004867 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010061 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003736 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.011924 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004710 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.011017 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003713 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.004431 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008065 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.005198 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.011924 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005245 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005995 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008319 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.005949 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.011017 | | 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | -0.003292 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004073 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007160 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.012447 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005581 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.004431 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.005416 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.009681 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004214 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.005135 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.005415 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.009681 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004214 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.003159 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= 0.772445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593613 16.153038 2 0.727044 19.783887 3 0.772446 21.019313 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.664305697294310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5067 % Double Excitation Contribution (+/-): 0.2489 % / 1.2444 % ||T1||/||T2|| : 8.1220 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 | | 0.981199 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.040542 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.029277 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036247 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.029277 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3306 % Double Excitation Contribution (+/-): 0.1096 % / 0.5598 % ||T1||/||T2|| : 12.1818 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 | | 0.838271 | | 2 2 | 1 2 | 44 | | -0.344862 | | 3 3 | 1 2 | 50 | | -0.344862 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019089 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.018623 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017437 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.018623 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017437 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.016586 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.016586 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.016586 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.016586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3762 % Double Excitation Contribution (+/-): 0.1180 % / 0.5058 % ||T1||/||T2|| : 12.6215 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 | | 0.471191 | | 2 2 | 1 2 | 44 | | 0.600508 | | 3 3 | 1 2 | 50 | | 0.600513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005797 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.004327 | | 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010122 | | 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.008019 | | 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003374 | | 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003921 | | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.012101 | | 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003396 | | 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005524 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003399 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006593 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007509 | | 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003736 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003970 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.004019 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005660 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005204 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.004157 | | 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.010416 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006445 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013113 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003840 | | 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.007511 | | 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.006504 | | 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004710 | | 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003713 | | 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006303 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004366 | | 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003792 | | 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005524 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003399 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006593 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007509 | | 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003736 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003970 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.004019 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005660 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005204 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.004157 | | 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.010416 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006445 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013113 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003840 | | 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.007511 | | 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.006504 | | 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004710 | | 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003713 | | 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006303 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004366 | | 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003792 | | 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003414 | | 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011785 | | 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004046 | | 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004046 | | 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006119 | | 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003414 | | 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003214 | | 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007242 | | 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004867 | | 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010061 | | 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008065 | | 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.005198 | | 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.011924 | | 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005245 | | 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005995 | | 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008319 | | 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.005949 | | 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.011017 | | 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | -0.003292 | | 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004073 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007160 | | 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.012447 | | 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005581 | | 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.004431 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003736 | | 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.011924 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004710 | | 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.011017 | | 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003713 | | 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.004431 | | 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.005135 | | 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.005415 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.009681 | | 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004214 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.005415 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.009681 | | 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010526 | | 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004214 | | 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003214 | | 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007242 | | 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004867 | | 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010061 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003736 | | 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.011924 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004710 | | 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.011017 | | 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003713 | | 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.004431 | | 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008065 | | 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.005198 | | 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.011924 | | 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005245 | | 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005995 | | 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008319 | | 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.005949 | | 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.011017 | | 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | -0.003292 | | 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004073 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007160 | | 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.012447 | | 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005581 | | 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.004431 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.005416 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.009681 | | 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004214 | | 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.005135 | | 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.005415 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.009681 | | 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004214 | | 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.003159 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= 0.727044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593629 16.153458 2 0.727058 19.784247 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.709693508262433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5091 % Double Excitation Contribution (+/-): 0.2484 % / 1.2425 % ||T1||/||T2|| : 8.1285 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 | | 0.981214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.040511 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.029241 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036222 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.029241 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3307 % Double Excitation Contribution (+/-): 0.1096 % / 0.5597 % ||T1||/||T2|| : 12.1821 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 | | 0.838271 | | 2 2 | 1 2 | 44 | | -0.344864 | | 3 3 | 1 2 | 50 | | -0.344864 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019088 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.018623 | | 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017436 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.018623 | | 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017436 | | 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.016586 | | 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.016586 | | 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.016586 | | 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.016586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016363 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593677 16.154782 Converged root to diff. -0.000049 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.843073917977335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5165 % Double Excitation Contribution (+/-): 0.2472 % / 1.2363 % ||T1||/||T2|| : 8.1491 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 | | 0.981254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.040409 | | 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.029127 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036133 | | 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.029127 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024360 ******************************************************************************* -------------------------- 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= 0.874637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4234231314 11.5219295124 2 0.6347136122 17.2714359638 3 0.8733367510 23.7647018753 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.013328116323009 @@ 2 2 -458.802037635579893 @@ 2 3 -458.563414496771486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8850 % Double Excitation Contribution : 3.1150 % ||T1||/||T2|| : 5.5769 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 | | 0.982035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036584 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.079109 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038879 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.057043 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.038867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4029 % Double Excitation Contribution : 2.5971 % ||T1||/||T2|| : 6.1240 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 | | 0.973350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042795 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.032272 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.053173 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.047894 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033095 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197386 Printed all double excitations greater than 0.032231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9226 % Double Excitation Contribution : 4.0774 % ||T1||/||T2|| : 4.8503 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 | | 0.963987 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.040984 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.054394 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.059719 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.047844 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195880 Printed all double excitations greater than 0.040385 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= 0.873337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423424 11.521941 2 0.634715 17.271465 3 0.873337 23.764717 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 -458.563413923244752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8850 % Double Excitation Contribution : 3.1150 % ||T1||/||T2|| : 5.5769 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 | | 0.982035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036584 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.079109 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038879 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.057043 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.038867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4029 % Double Excitation Contribution : 2.5971 % ||T1||/||T2|| : 6.1240 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 | | 0.973350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042795 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.032272 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.053173 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.047894 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033095 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197386 Printed all double excitations greater than 0.032231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9226 % Double Excitation Contribution : 4.0774 % ||T1||/||T2|| : 4.8503 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 | | 0.963987 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.040984 | | 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.054394 | | 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.059719 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.047844 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195880 Printed all double excitations greater than 0.040385 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= 0.634715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423541 11.525125 2 0.634906 17.276669 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= 0.634906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423541 11.525123 2 0.634906 17.276665 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.801845453691556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9075 % Double Excitation Contribution : 3.0925 % ||T1||/||T2|| : 5.5979 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 | | 0.982151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036401 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.078739 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038760 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.056678 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.038669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4133 % Double Excitation Contribution : 2.5867 % ||T1||/||T2|| : 6.1367 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 | | 0.973403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042727 | | 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.032218 | | 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.053032 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.047721 | | 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033063 | | 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032167 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.423541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423634 11.527664 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 -459.013117395131417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9245 % Double Excitation Contribution : 3.0755 % ||T1||/||T2|| : 5.6138 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 | | 0.982237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036270 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.078457 | | 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038675 | | 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.056405 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.038518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035074 ******************************************************************************* -------------------------- 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= 0.843483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4099624251 11.1556450613 2 0.5833272816 15.8731427791 3 0.8425502969 22.9269598458 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.026788822632568 @@ 2 2 -458.853423966167782 @@ 2 3 -458.594200950820323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1213 % Double Excitation Contribution (+/-): 0.1879 % / 0.6908 % ||T1||/||T2|| : 10.6208 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 | | 0.990731 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032787 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020763 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.029294 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4680 % Double Excitation Contribution (+/-): 0.0734 % / 0.4586 % ||T1||/||T2|| : 13.6731 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 | | 0.972240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020991 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015414 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017099 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0071 % Double Excitation Contribution (+/-): 0.1452 % / 0.8477 % ||T1||/||T2|| : 9.9860 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 | | 0.961929 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.020455 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.030697 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.024289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019928 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= 0.842550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409962 11.155642 2 0.583328 15.873157 3 0.842550 22.926960 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.594200931452974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1213 % Double Excitation Contribution (+/-): 0.1879 % / 0.6908 % ||T1||/||T2|| : 10.6208 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 | | 0.990731 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032787 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020763 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.029294 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4680 % Double Excitation Contribution (+/-): 0.0734 % / 0.4586 % ||T1||/||T2|| : 13.6731 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 | | 0.972240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020991 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015414 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017099 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0071 % Double Excitation Contribution (+/-): 0.1452 % / 0.8477 % ||T1||/||T2|| : 9.9860 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 | | 0.961930 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.020455 | | 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.030697 | | 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.024289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019928 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= 0.583328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410077 11.158764 2 0.583508 15.878056 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= 0.583508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410077 11.158765 2 0.583508 15.878053 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.853243510763491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1281 % Double Excitation Contribution (+/-): 0.1864 % / 0.6855 % ||T1||/||T2|| : 10.6628 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 | | 0.990766 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032623 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020601 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.029103 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4698 % Double Excitation Contribution (+/-): 0.0732 % / 0.4570 % ||T1||/||T2|| : 13.6973 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 | | 0.972255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020938 | | 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015389 | | 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017080 | | 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014563 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410148 11.160682 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.026603724406812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1320 % Double Excitation Contribution (+/-): 0.1855 % / 0.6825 % ||T1||/||T2|| : 10.6865 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 | | 0.990787 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032536 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020518 | | 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.029004 | | 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018634 ******************************************************************************* -------------------------- 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= 0.874637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4234231314 11.5219295124 2 0.6347136122 17.2714359638 3 0.8733367510 23.7647018753 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.013328116323009 @@ 3 2 -458.802037635579893 @@ 3 3 -458.563414496771486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8850 % Double Excitation Contribution : 3.1150 % ||T1||/||T2|| : 5.5769 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 | | 0.982035 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.038867 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036584 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.057043 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.079109 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4029 % Double Excitation Contribution : 2.5971 % ||T1||/||T2|| : 6.1240 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 | | 0.973350 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.032272 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033095 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042795 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.053173 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.047894 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197386 Printed all double excitations greater than 0.032231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9226 % Double Excitation Contribution : 4.0774 % ||T1||/||T2|| : 4.8503 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 | | 0.963987 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.047844 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043800 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.040984 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.054394 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.059719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195880 Printed all double excitations greater than 0.040385 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= 0.873337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423424 11.521941 2 0.634715 17.271465 3 0.873337 23.764717 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 -458.563413923244752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8850 % Double Excitation Contribution : 3.1150 % ||T1||/||T2|| : 5.5769 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 | | 0.982035 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.038867 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036584 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.057043 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.079109 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4029 % Double Excitation Contribution : 2.5971 % ||T1||/||T2|| : 6.1240 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 | | 0.973350 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.032272 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033095 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042795 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.053173 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.047894 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197386 Printed all double excitations greater than 0.032231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9226 % Double Excitation Contribution : 4.0774 % ||T1||/||T2|| : 4.8503 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 | | 0.963987 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.047844 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043800 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.040984 | | 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.054394 | | 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.059719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195880 Printed all double excitations greater than 0.040385 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= 0.634715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423541 11.525125 2 0.634906 17.276669 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= 0.634906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423541 11.525123 2 0.634906 17.276665 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.801845453691556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9075 % Double Excitation Contribution : 3.0925 % ||T1||/||T2|| : 5.5979 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 | | 0.982151 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.038669 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036401 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.056678 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.078739 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4133 % Double Excitation Contribution : 2.5867 % ||T1||/||T2|| : 6.1367 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 | | 0.973403 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.032218 | | 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033063 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042727 | | 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.053032 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.047721 | | 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197396 Printed all double excitations greater than 0.032167 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.423541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423634 11.527664 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 -459.013117395131417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9245 % Double Excitation Contribution : 3.0755 % ||T1||/||T2|| : 5.6138 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 | | 0.982237 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.038518 | | 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036270 | | 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.056405 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.078457 | | 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035074 ******************************************************************************* -------------------------- 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= 0.843483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4099624251 11.1556450613 2 0.5833272816 15.8731427791 3 0.8425502969 22.9269598458 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.026788822632568 @@ 3 2 -458.853423966167782 @@ 3 3 -458.594200950820323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1213 % Double Excitation Contribution (+/-): 0.1879 % / 0.6908 % ||T1||/||T2|| : 10.6208 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 | | 0.990731 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.029294 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032787 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018923 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4680 % Double Excitation Contribution (+/-): 0.0734 % / 0.4586 % ||T1||/||T2|| : 13.6731 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 | | 0.972240 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015414 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017099 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020991 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0071 % Double Excitation Contribution (+/-): 0.1452 % / 0.8477 % ||T1||/||T2|| : 9.9860 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 | | 0.961929 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.020455 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.030697 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.024289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019928 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= 0.842550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409962 11.155642 2 0.583328 15.873157 3 0.842550 22.926960 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.594200931452917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1213 % Double Excitation Contribution (+/-): 0.1879 % / 0.6908 % ||T1||/||T2|| : 10.6208 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 | | 0.990731 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.029294 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032787 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018923 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4680 % Double Excitation Contribution (+/-): 0.0734 % / 0.4586 % ||T1||/||T2|| : 13.6731 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 | | 0.972240 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015414 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017099 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020991 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0071 % Double Excitation Contribution (+/-): 0.1452 % / 0.8477 % ||T1||/||T2|| : 9.9860 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 | | 0.961930 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.020455 | | 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.030697 | | 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.024289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019928 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= 0.583328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410077 11.158764 2 0.583508 15.878056 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= 0.583508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410077 11.158765 2 0.583508 15.878053 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.853243510763491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1281 % Double Excitation Contribution (+/-): 0.1864 % / 0.6855 % ||T1||/||T2|| : 10.6628 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 | | 0.990766 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.029103 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032623 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018822 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4698 % Double Excitation Contribution (+/-): 0.0732 % / 0.4570 % ||T1||/||T2|| : 13.6973 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 | | 0.972255 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015389 | | 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017080 | | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020938 | | 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014563 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410148 11.160682 Converged root to diff. -0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.026603724406812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1320 % Double Excitation Contribution (+/-): 0.1855 % / 0.6825 % ||T1||/||T2|| : 10.6865 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 | | 0.990787 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.029004 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032536 | | 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018765 | | 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018634 ******************************************************************************* -------------------------- 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= 0.941340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8385447082 22.8179622333 2 0.8397420945 22.8505447707 3 0.9394606188 25.5640238495 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.598206539496232 @@ 4 2 -458.597009153243562 @@ 4 3 -458.497290628899179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1643 % Double Excitation Contribution : 2.8357 % ||T1||/||T2|| : 5.8536 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 | | -0.693108 | | 3 2 | 1 2 | 9 | | 0.693108 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007658 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020173 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007658 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010299 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010299 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023862 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007296 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020173 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023862 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007296 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015464 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007942 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030628 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030628 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007069 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012855 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021902 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021902 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014593 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008150 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008011 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010775 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030628 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021902 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007069 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014593 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015464 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012855 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008150 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007942 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008011 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030628 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021902 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010775 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029846 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019717 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024951 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018105 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007827 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029846 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029846 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018105 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019717 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007258 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019717 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007827 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029846 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019717 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024951 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007258 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024951 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024951 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022024 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019718 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022024 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.023176 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012260 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007675 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014072 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.011895 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.011992 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019718 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.023176 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008357 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007339 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008587 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014072 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022024 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019718 | | 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006832 | | 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006832 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022024 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.023176 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008357 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.011895 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.011992 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019718 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.023176 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012260 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007675 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008587 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014072 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007339 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197144 Printed all double excitations greater than 0.006736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8827 % Double Excitation Contribution : 3.1173 % ||T1||/||T2|| : 5.5749 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 | | 0.693850 | | 3 2 | 1 2 | 9 | | 0.693850 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.043371 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.035558 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.035558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3125 % Double Excitation Contribution : 2.6875 % ||T1||/||T2|| : 6.0174 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 | | 0.694050 | | 3 2 | 2 2 | 10 | | -0.694050 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012958 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012958 | | 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.008962 | | 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.008962 | | 3 2 1 1 | 3 2 5 5 | 15 14 | 444 | 0.006691 | | 3 2 1 1 | 2 3 5 5 | 14 15 | 476 | -0.006691 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.016920 | | 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | 0.014653 | | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.032575 | | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.009268 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032575 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.012506 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.025044 | | 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | 0.030647 | | 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.030647 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032575 | | 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | 0.030647 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.016920 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.012506 | | 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | -0.014653 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.025044 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.032575 | | 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | 0.030647 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.009269 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.010332 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.017707 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007296 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013618 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.010332 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.010332 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.017707 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.017707 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.010332 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.017707 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007296 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013618 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007296 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007296 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013618 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013618 | | 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | 0.023454 | | 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | -0.024077 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010882 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.023051 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.014451 | | 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | 0.011690 | | 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | -0.023454 | | 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | -0.007135 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.007740 | | 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014988 | | 4 1 1 1 | 1 1 2 5 | 2 33 | 1635 | -0.006761 | | 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.012054 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.010533 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.007976 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010882 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.009731 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.008501 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.020160 | | 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | 0.024077 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.006862 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.007740 | | 3 1 2 1 | 2 7 2 4 | 10 31 | 1609 | -0.006595 | | 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.013211 | | 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | -0.013349 | | 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020447 | | 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | -0.023454 | | 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | 0.024077 | | 2 1 3 1 | 2 6 1 4 | 13 30 | 1595 | -0.006800 | | 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | 0.007835 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010882 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.009731 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.010533 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.007976 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010882 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.023051 | | 4 3 1 3 | 1 3 2 1 | 2 49 | 1907 | 0.006800 | | 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | -0.007835 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.014451 | | 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | -0.011690 | | 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | -0.023454 | | 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | 0.007135 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.006862 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.007740 | | 3 3 2 3 | 2 3 2 1 | 10 49 | 1915 | 0.006595 | | 3 3 2 3 | 3 2 1 2 | 8 51 | 1947 | 0.006761 | | 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020447 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.008501 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.020160 | | 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | 0.024077 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.007740 | | 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014988 | | 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.013211 | | 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | 0.013349 | | 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.012054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.006557 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= 0.939461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838546 22.818000 2 0.839744 22.850594 3 0.939462 25.564063 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.497289192400672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1643 % Double Excitation Contribution : 2.8357 % ||T1||/||T2|| : 5.8536 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 | | -0.693108 | | 3 2 | 1 2 | 9 | | 0.693108 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007658 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020173 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007658 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010299 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010299 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023862 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007296 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020173 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023862 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007296 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015464 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007942 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030628 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030628 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007069 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012855 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021902 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021902 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014593 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008150 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008011 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010775 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030628 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021902 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007069 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014593 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015464 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012855 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008150 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007942 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008011 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030628 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021902 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010775 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029846 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019717 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024951 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018105 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007827 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029846 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029846 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018105 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019717 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007258 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019717 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007827 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029846 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019717 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024951 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007258 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024951 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024951 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022024 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019718 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022024 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.023176 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012260 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007675 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014072 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.011895 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.011992 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019718 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.023176 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008357 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007339 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008587 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014072 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022024 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019718 | | 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006832 | | 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006832 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022024 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.023176 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008357 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.011895 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.011992 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019718 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.023176 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012260 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007675 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008587 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014072 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007339 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197144 Printed all double excitations greater than 0.006736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8827 % Double Excitation Contribution : 3.1173 % ||T1||/||T2|| : 5.5749 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 | | 0.693850 | | 3 2 | 1 2 | 9 | | 0.693850 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.043371 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.035558 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.035558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3125 % Double Excitation Contribution : 2.6875 % ||T1||/||T2|| : 6.0174 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 | | 0.694051 | | 3 2 | 2 2 | 10 | | -0.694051 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012958 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012958 | | 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.008962 | | 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.008962 | | 3 2 1 1 | 3 2 5 5 | 15 14 | 444 | 0.006691 | | 3 2 1 1 | 2 3 5 5 | 14 15 | 476 | -0.006691 | | 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.016920 | | 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | 0.014653 | | 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.032575 | | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.009268 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032575 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.012506 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.025044 | | 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | 0.030647 | | 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.030647 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032575 | | 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | 0.030647 | | 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.016920 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.012506 | | 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | -0.014653 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.025044 | | 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.032575 | | 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | 0.030647 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.009268 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.010332 | | 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.017707 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007296 | | 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013618 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.010332 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.010332 | | 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.017707 | | 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.017707 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.010332 | | 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.017707 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007296 | | 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013618 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007296 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007296 | | 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013618 | | 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013618 | | 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | 0.023454 | | 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | -0.024077 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010882 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.023051 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.014451 | | 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | 0.011690 | | 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | -0.023454 | | 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | -0.007135 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.007740 | | 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014988 | | 4 1 1 1 | 1 1 2 5 | 2 33 | 1635 | -0.006761 | | 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.012054 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.010533 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.007976 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010882 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.009731 | | 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.008501 | | 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.020160 | | 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | 0.024077 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.006862 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.007740 | | 3 1 2 1 | 2 7 2 4 | 10 31 | 1609 | -0.006595 | | 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.013211 | | 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | -0.013349 | | 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020447 | | 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | -0.023454 | | 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | 0.024077 | | 2 1 3 1 | 2 6 1 4 | 13 30 | 1595 | -0.006800 | | 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | 0.007835 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010882 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.009731 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.010533 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.007976 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010882 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.023051 | | 4 3 1 3 | 1 3 2 1 | 2 49 | 1907 | 0.006800 | | 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | -0.007835 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.014451 | | 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | -0.011690 | | 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | -0.023454 | | 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | 0.007135 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.006862 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.007740 | | 3 3 2 3 | 2 3 2 1 | 10 49 | 1915 | 0.006595 | | 3 3 2 3 | 3 2 1 2 | 8 51 | 1947 | 0.006761 | | 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020447 | | 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.008501 | | 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.020160 | | 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | 0.024077 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.007740 | | 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014988 | | 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.013211 | | 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | 0.013349 | | 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.012054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.006557 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= 0.839744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838624 22.820109 2 0.839841 22.853230 Converged root to diff. -0.000097 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.596910490980292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1696 % Double Excitation Contribution : 2.8304 % ||T1||/||T2|| : 5.8592 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 | | -0.693131 | | 3 2 | 1 2 | 9 | | 0.693131 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007655 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020166 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007655 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010287 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010287 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023845 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007296 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020166 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023845 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007296 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015454 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007936 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030615 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030615 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007055 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012838 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021889 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021889 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014591 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008141 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008008 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010772 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030615 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021889 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007055 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014591 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015454 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012838 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008141 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007936 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008008 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030615 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021889 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010772 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029822 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019691 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024943 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.017934 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007801 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029822 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029822 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.017934 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019691 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007242 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019691 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007801 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029822 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019691 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024943 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007242 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024943 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024943 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022007 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019701 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022007 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.023155 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012253 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007666 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014063 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.011869 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.011984 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019701 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.023155 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008345 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007314 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008580 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014063 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022007 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019701 | | 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006821 | | 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006821 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022007 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.023155 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008345 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.011869 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.011984 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019701 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.023155 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012253 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007666 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008580 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014063 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007314 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.006730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9012 % Double Excitation Contribution : 3.0988 % ||T1||/||T2|| : 5.5920 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 | | 0.693920 | | 3 2 | 1 2 | 9 | | 0.693920 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.042512 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.035235 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.035235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196877 Printed all double excitations greater than 0.035207 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.838624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838624 22.820130 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 -458.598126871395436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1696 % Double Excitation Contribution : 2.8304 % ||T1||/||T2|| : 5.8592 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 | | -0.693131 | | 3 2 | 1 2 | 9 | | 0.693131 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007655 | | 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020166 | | 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007655 | | 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010287 | | 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010287 | | 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023845 | | 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007296 | | 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020166 | | 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023845 | | 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007296 | | 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015454 | | 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007936 | | 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030615 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030615 | | 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007055 | | 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012838 | | 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021889 | | 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021889 | | 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014591 | | 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008141 | | 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008008 | | 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010772 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030615 | | 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021889 | | 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007055 | | 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014591 | | 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015454 | | 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012838 | | 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008141 | | 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007936 | | 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008008 | | 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030615 | | 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021889 | | 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010772 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029822 | | 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019691 | | 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024943 | | 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.017934 | | 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007801 | | 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029822 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029822 | | 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.017934 | | 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019691 | | 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007242 | | 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019691 | | 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007801 | | 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029822 | | 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019691 | | 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024943 | | 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007242 | | 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024943 | | 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024943 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022007 | | 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019701 | | 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022007 | | 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.023155 | | 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012253 | | 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007666 | | 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014063 | | 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.011869 | | 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.011984 | | 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019701 | | 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.023155 | | 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008345 | | 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007314 | | 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008580 | | 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014063 | | 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022007 | | 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019701 | | 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006821 | | 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006821 | | 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022007 | | 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.023155 | | 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008345 | | 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.011869 | | 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.011984 | | 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019701 | | 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.023155 | | 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012253 | | 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007666 | | 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008580 | | 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014063 | | 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007314 | | 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197149 Printed all double excitations greater than 0.006730 ******************************************************************************* -------------------------- 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= 0.901076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8037941281 21.8723508446 2 0.8393556528 22.8400291565 3 0.8993991064 24.4738946414 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.632957119671516 @@ 4 2 -458.597395594965462 @@ 4 3 -458.537352141376005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3604 % Double Excitation Contribution (+/-): 0.0955 % / 0.5442 % ||T1||/||T2|| : 12.4634 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 | | 0.699291 | | 3 2 | 1 2 | 9 | | 0.699291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003572 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009614 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003572 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004979 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004547 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004979 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011123 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003524 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004547 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009614 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011123 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003524 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003556 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009133 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.006325 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007585 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006536 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.004975 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014971 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003427 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003567 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006589 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.005281 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.008060 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003925 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004594 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010921 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007241 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003345 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004139 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003922 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005196 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.004975 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014971 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003567 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004594 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010921 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003556 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003427 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007241 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009133 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006589 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003345 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006325 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005281 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004139 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007585 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.008060 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003922 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006536 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005196 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003925 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007303 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003551 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004631 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004908 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009299 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004459 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015309 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007303 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009299 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009976 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003917 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004459 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003551 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012711 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015309 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009976 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007869 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012441 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004631 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003917 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009190 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012441 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004908 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003959 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004359 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011136 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012342 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003772 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003667 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004477 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003775 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005675 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006323 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006863 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009808 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005917 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005087 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004512 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003223 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006869 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003369 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003943 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006840 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003892 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003232 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004070 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003303 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005396 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003892 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003232 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004070 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003303 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003959 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004359 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011136 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005917 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005087 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005675 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006323 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006863 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009808 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012342 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003772 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003667 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005396 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004477 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003943 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006840 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004512 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003223 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006869 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003369 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9840 % Double Excitation Contribution (+/-): 0.1488 % / 0.8672 % ||T1||/||T2|| : 9.8704 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 | | 0.700108 | | 3 2 | 1 2 | 9 | | -0.700108 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.032318 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4653 % Double Excitation Contribution (+/-): 0.0671 % / 0.4676 % ||T1||/||T2|| : 13.6391 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 | | 0.695927 | | 3 2 | 2 2 | 10 | | 0.695927 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016711 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014624 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= 0.899399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803795 21.872377 2 0.839357 22.840055 3 0.899400 24.473921 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 -458.537351166482040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3604 % Double Excitation Contribution (+/-): 0.0955 % / 0.5442 % ||T1||/||T2|| : 12.4634 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 | | 0.699291 | | 3 2 | 1 2 | 9 | | 0.699291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003572 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009614 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003572 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004979 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004547 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004979 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011123 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003524 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004547 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009614 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011123 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003524 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003556 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009133 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.006325 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007585 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006536 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.004975 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014971 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003427 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003567 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006589 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.005281 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.008060 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003925 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004594 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010921 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007241 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003345 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004139 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003922 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005196 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.004975 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014971 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003567 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004594 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010921 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003556 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003427 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007241 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009133 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006589 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003345 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006325 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005281 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004139 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007585 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.008060 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003922 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006536 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005196 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003925 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007303 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003551 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004631 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004908 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009299 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004459 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015309 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007303 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009299 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009976 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003917 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004459 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003551 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012711 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015309 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009976 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007869 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012441 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004631 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003917 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009190 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012441 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004908 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003959 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004359 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011136 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012342 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003772 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003667 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004477 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003775 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005675 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006323 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006863 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009808 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005917 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005086 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004512 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003223 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006869 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003369 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003943 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006840 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003892 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003232 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004070 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003303 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005396 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003892 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003232 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004070 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003303 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003959 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004359 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011136 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005917 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005086 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005675 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006323 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006863 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009808 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012342 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003772 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003667 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005396 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004477 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003943 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006840 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004512 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003223 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006869 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003369 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9840 % Double Excitation Contribution (+/-): 0.1488 % / 0.8672 % ||T1||/||T2|| : 9.8704 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 | | 0.700108 | | 3 2 | 1 2 | 9 | | -0.700108 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.032318 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4653 % Double Excitation Contribution (+/-): 0.0671 % / 0.4676 % ||T1||/||T2|| : 13.6391 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 | | 0.695927 | | 3 2 | 2 2 | 10 | | 0.695927 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016711 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014624 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= 0.839357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803842 21.873664 2 0.839417 22.841692 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.597334496636165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3610 % Double Excitation Contribution (+/-): 0.0954 % / 0.5435 % ||T1||/||T2|| : 12.4702 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 | | 0.699294 | | 3 2 | 1 2 | 9 | | 0.699294 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003570 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009608 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003570 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004976 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004543 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004976 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011118 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003525 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004543 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009608 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011118 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003525 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003553 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009127 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.006323 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007580 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006534 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.004973 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014964 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003426 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003567 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006581 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.005277 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.008056 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003927 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004592 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010918 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007233 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003344 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004136 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003922 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005192 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.004973 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014964 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003567 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004592 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010918 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003553 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003426 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007233 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009127 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006581 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003344 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006323 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005277 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004136 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007580 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.008056 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003922 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006534 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005192 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003927 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007308 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003549 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004631 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004906 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009287 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004456 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015286 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007308 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009287 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009967 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003915 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004456 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003549 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012711 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015286 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009967 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007865 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012436 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004631 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003915 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009184 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012436 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004906 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003957 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004355 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011132 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012336 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003771 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003669 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004475 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003775 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005670 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006321 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006862 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009806 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005915 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005084 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004516 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003217 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006866 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003368 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003942 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006839 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003892 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003231 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004068 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003301 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005393 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003892 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003231 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004068 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003301 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003957 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004355 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011132 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005915 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005084 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005670 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006321 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006862 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009806 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012336 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003771 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003669 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005393 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004475 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003942 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006839 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004516 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003217 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006866 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003368 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.003197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9903 % Double Excitation Contribution (+/-): 0.1481 % / 0.8616 % ||T1||/||T2|| : 9.9015 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 | | 0.700138 | | 3 2 | 1 2 | 9 | | -0.700138 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.031771 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020097 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.803842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803862 21.874191 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.632889500495480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3610 % Double Excitation Contribution (+/-): 0.0954 % / 0.5435 % ||T1||/||T2|| : 12.4702 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 | | 0.699294 | | 3 2 | 1 2 | 9 | | 0.699294 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003570 | | 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009608 | | 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003570 | | 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004976 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004543 | | 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004976 | | 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011118 | | 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003525 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004543 | | 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009608 | | 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011118 | | 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003525 | | 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003553 | | 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009127 | | 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.006323 | | 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007580 | | 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006534 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.004973 | | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014964 | | 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003426 | | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003567 | | 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006581 | | 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.005277 | | 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.008056 | | 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003927 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004592 | | 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010918 | | 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007233 | | 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003344 | | 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004136 | | 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003922 | | 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005192 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.004973 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014964 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003567 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004592 | | 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010918 | | 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003553 | | 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003426 | | 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007233 | | 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009127 | | 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006581 | | 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003344 | | 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006323 | | 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005277 | | 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004136 | | 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007580 | | 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.008056 | | 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003922 | | 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006534 | | 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005192 | | 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003927 | | 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007308 | | 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003549 | | 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004631 | | 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004906 | | 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009287 | | 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004456 | | 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015286 | | 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007308 | | 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009287 | | 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009967 | | 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003915 | | 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004456 | | 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003549 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012711 | | 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015286 | | 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009967 | | 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007865 | | 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012436 | | 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004631 | | 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003915 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009184 | | 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012436 | | 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004906 | | 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003957 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004355 | | 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011132 | | 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012336 | | 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003771 | | 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003669 | | 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004475 | | 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003775 | | 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005670 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006321 | | 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006862 | | 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009806 | | 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005915 | | 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005084 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004516 | | 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003217 | | 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006866 | | 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003368 | | 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003942 | | 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006839 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003892 | | 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003231 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004068 | | 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003301 | | 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005393 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003892 | | 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003231 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004068 | | 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003301 | | 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003957 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004355 | | 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011132 | | 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005915 | | 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005084 | | 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005670 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006321 | | 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006862 | | 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009806 | | 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012336 | | 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003771 | | 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003669 | | 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005393 | | 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004475 | | 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003942 | | 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006839 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004516 | | 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003217 | | 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006866 | | 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003368 | | 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.003197 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.2680295310 Total MP2 energy: -459.4204384441 Total CC2 energy: -459.4207894095 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6175041 | 16.80314 | 135526.480 | 97.02 | | ^1A1 | 2 | 0.8250350 | 22.45034 | 181074.251 | 97.86 | | ^1A1 | 3 | 0.8469393 | 23.04639 | 185881.696 | 98.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.6031489 | 16.41252 | 132375.882 | 99.13 | | ^3A1 | 2 | 0.7325392 | 19.93341 | 160773.764 | 99.65 | | ^3A1 | 3 | 0.7774332 | 21.15503 | 170626.859 | 99.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4275300 | 11.63368 | 93831.991 | 98.02 | | ^1B1 | 2 | 0.6401840 | 17.42029 | 140504.136 | 98.57 | | ^1B1 | 3 | 0.8837528 | 24.04814 | 193961.320 | 98.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4133302 | 11.24729 | 90715.489 | 99.39 | | ^3B1 | 2 | 0.5869203 | 15.97091 | 128814.124 | 99.67 | | ^3B1 | 3 | 0.8510932 | 23.15942 | 186793.371 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4275300 | 11.63368 | 93831.991 | 98.02 | | ^1B2 | 2 | 0.6401840 | 17.42029 | 140504.136 | 98.57 | | ^1B2 | 3 | 0.8837528 | 24.04814 | 193961.320 | 98.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4133302 | 11.24729 | 90715.489 | 99.39 | | ^3B2 | 2 | 0.5869203 | 15.97091 | 128814.124 | 99.67 | | ^3B2 | 3 | 0.8510932 | 23.15942 | 186793.371 | 99.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8464174 | 23.03219 | 185767.145 | 98.64 | | ^1A2 | 2 | 0.8469393 | 23.04639 | 185881.681 | 98.61 | | ^1A2 | 3 | 0.9471658 | 25.77369 | 207878.871 | 98.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8092904 | 22.02191 | 177618.717 | 99.64 | | ^3A2 | 2 | 0.8486471 | 23.09286 | 186256.499 | 99.59 | | ^3A2 | 3 | 0.9046168 | 24.61588 | 198540.441 | 99.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.8032853256 2 ^1A1 -458.5957544101 3 ^1A1 -458.5738500790 1 ^3A1 -458.8176405050 2 ^3A1 -458.6882502322 3 ^3A1 -458.6433562287 1 ^1B1 -458.9932593973 2 ^1B1 -458.7806054552 3 ^1B1 -458.5370366020 1 ^3B1 -459.0074592249 2 ^3B1 -458.8338690701 3 ^3B1 -458.5696961815 1 ^1B2 -458.9932593973 2 ^1B2 -458.7806054552 3 ^1B2 -458.5370366020 1 ^3B2 -459.0074592249 2 ^3B2 -458.8338690701 3 ^3B2 -458.5696961815 1 ^1A2 -458.5743720082 2 ^1A2 -458.5738501460 3 ^1A2 -458.4736235724 1 ^3A2 -458.6114989782 2 ^3A2 -458.5721423509 3 ^3A2 -458.5161725911 Total SCF energy: -459.2680295310 Total RSTAR energy: -459.4207894095 Total CCSD energy: -459.4345578577 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6073455 | 16.52671 | 133296.924 | 95.12 | | ^1A1 | 2 | 0.8144295 | 22.16176 | 178746.621 | 95.79 | | ^1A1 | 3 | 0.8420404 | 22.91308 | 184806.499 | 97.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5942661 | 16.17080 | 130426.325 | 98.67 | | ^3A1 | 2 | 0.7280563 | 19.81142 | 159789.897 | 99.37 | | ^3A1 | 3 | 0.7736628 | 21.05243 | 169799.348 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4243696 | 11.54769 | 93138.371 | 97.17 | | ^1B1 | 2 | 0.6366686 | 17.32463 | 139732.606 | 97.55 | | ^1B1 | 3 | 0.8746372 | 23.80009 | 191960.671 | 96.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4107812 | 11.17792 | 90156.045 | 99.20 | | ^3B1 | 2 | 0.5848191 | 15.91374 | 128352.960 | 99.49 | | ^3B1 | 3 | 0.8434827 | 22.95233 | 185123.055 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4243696 | 11.54769 | 93138.371 | 97.17 | | ^1B2 | 2 | 0.6366686 | 17.32463 | 139732.606 | 97.55 | | ^1B2 | 3 | 0.8746372 | 23.80009 | 191960.671 | 96.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4107812 | 11.17792 | 90156.045 | 99.20 | | ^3B2 | 2 | 0.5848191 | 15.91374 | 128352.960 | 99.49 | | ^3B2 | 3 | 0.8434827 | 22.95233 | 185123.055 | 99.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8405793 | 22.87333 | 184485.834 | 97.33 | | ^1A2 | 2 | 0.8420396 | 22.91306 | 184806.333 | 97.27 | | ^1A2 | 3 | 0.9413400 | 25.61516 | 206600.243 | 97.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8058133 | 21.92730 | 176855.573 | 99.40 | | ^3A2 | 2 | 0.8415240 | 22.89903 | 184693.177 | 99.16 | | ^3A2 | 3 | 0.9010765 | 24.51954 | 197763.421 | 99.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.8272123793 2 ^1A1 -458.6201283188 3 ^1A1 -458.5925174836 1 ^3A1 -458.8402917878 2 ^3A1 -458.7065015118 3 ^3A1 -458.6608950932 1 ^1B1 -459.0101882123 2 ^1B1 -458.7978892528 3 ^1B1 -458.5599206756 1 ^3B1 -459.0237766886 2 ^3B1 -458.8497387347 3 ^3B1 -458.5910751468 1 ^1B2 -459.0101882123 2 ^1B2 -458.7978892528 3 ^1B2 -458.5599206756 1 ^3B2 -459.0237766886 2 ^3B2 -458.8497387347 3 ^3B2 -458.5910751468 1 ^1A2 -458.5939785406 2 ^1A2 -458.5925182409 3 ^1A2 -458.4932178767 1 ^3A2 -458.6287445674 2 ^3A2 -458.5930338155 3 ^3A2 -458.5334814018 Total SCF energy: -459.2680295310 Total RSTAR energy: -459.4345578577 Total CC3 energy: -459.4367512477 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6065573 | 16.50526 | 133123.937 | 94.55 | | ^1A1 | 2 | 0.8133220 | 22.13162 | 178503.541 | 95.45 | | ^1A1 | 3 | 0.8398408 | 22.85323 | 184323.758 | 97.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5936773 | 16.15478 | 130297.112 | 98.52 | | ^3A1 | 2 | 0.7270577 | 19.78425 | 159570.728 | 99.33 | | ^3A1 | 3 | 0.7724456 | 21.01931 | 169532.201 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4236339 | 11.52766 | 92976.883 | 96.92 | | ^1B1 | 2 | 0.6349058 | 17.27667 | 139345.714 | 97.41 | | ^1B1 | 3 | 0.8733373 | 23.76472 | 191675.386 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4101475 | 11.16068 | 90016.976 | 99.13 | | ^3B1 | 2 | 0.5835077 | 15.87805 | 128065.144 | 99.47 | | ^3B1 | 3 | 0.8425503 | 22.92696 | 184918.418 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4236339 | 11.52766 | 92976.883 | 96.92 | | ^1B2 | 2 | 0.6349058 | 17.27667 | 139345.714 | 97.41 | | ^1B2 | 3 | 0.8733373 | 23.76472 | 191675.386 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4101475 | 11.16068 | 90016.976 | 99.13 | | ^3B2 | 2 | 0.5835077 | 15.87805 | 128065.144 | 99.47 | | ^3B2 | 3 | 0.8425503 | 22.92696 | 184918.418 | 99.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8386244 | 22.82013 | 184056.774 | 97.17 | | ^1A2 | 2 | 0.8398408 | 22.85323 | 184323.739 | 96.90 | | ^1A2 | 3 | 0.9394621 | 25.56406 | 206188.086 | 97.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8038617 | 21.87419 | 176427.259 | 99.36 | | ^3A2 | 2 | 0.8394168 | 22.84169 | 184230.680 | 98.99 | | ^3A2 | 3 | 0.8994001 | 24.47392 | 197395.499 | 99.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.8301939543 2 ^1A1 -458.6234292644 3 ^1A1 -458.5969104052 1 ^3A1 -458.8430739180 2 ^3A1 -458.7096935083 3 ^3A1 -458.6643056973 1 ^1B1 -459.0131173951 2 ^1B1 -458.8018454537 3 ^1B1 -458.5634139232 1 ^3B1 -459.0266037244 2 ^3B1 -458.8532435108 3 ^3B1 -458.5942009315 1 ^1B2 -459.0131173951 2 ^1B2 -458.8018454537 3 ^1B2 -458.5634139232 1 ^3B2 -459.0266037244 2 ^3B2 -458.8532435108 3 ^3B2 -458.5942009315 1 ^1A2 -458.5981268714 2 ^1A2 -458.5969104910 3 ^1A2 -458.4972891924 1 ^3A2 -458.6328895005 2 ^3A2 -458.5973344966 3 ^3A2 -458.5373511665 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 284.673 86.516 Date and time (Linux) : Thu Jan 16 08:14:53 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 45 seconds Total wall time used in DALTON: 1 minute 27 seconds Date and time (Linux) : Thu Jan 16 08:14:53 2020 Host name : nazare094.cluster