************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 16 08:24:28 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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 0.03361594 Isotope 1 1 : 0.00000000 0.00000000 -1.16638406 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 -1.1663840558 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0336159442 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.395012 0.000000 1.000000 0.000000 IC 0.395012 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1279401.88 MHz ( 42.676253 cm-1) @ Nuclear repulsion energy : 14.166666666667 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 -0.59491300 -1.51211793 -5.04388250 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 -104.885553 -10.730503 -8.078089 -2.659900 -0.624623 -0.240388 -0.222224 -0.027407 -0.007460 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 08:24:28 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -458.606267587 2.47D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.997435 @ MULPOP H 0.20; Cl -0.20; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -458.947254819 4.30D-01 -3.41D-01 5 2 2 0 Virial theorem: -V/T = 1.990302 @ MULPOP H -0.78; Cl 0.78; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -458.962810128 1.13D-01 -1.56D-02 5 2 2 0 Virial theorem: -V/T = 1.991482 @ MULPOP H -0.79; Cl 0.79; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -458.964193091 1.89D-02 -1.38D-03 5 2 2 0 Virial theorem: -V/T = 1.991322 @ MULPOP H -0.79; Cl 0.79; ----------------------------------------------------------------------------- @ 5 -458.964243439 2.47D-03 -5.03D-05 5 2 2 0 Virial theorem: -V/T = 1.991300 @ MULPOP H -0.79; Cl 0.79; ----------------------------------------------------------------------------- @ 6 -458.964244265 4.04D-04 -8.26D-07 5 2 2 0 Virial theorem: -V/T = 1.991306 @ MULPOP H -0.79; Cl 0.79; ----------------------------------------------------------------------------- @ 7 -458.964244283 9.50D-05 -1.76D-08 5 2 2 0 Virial theorem: -V/T = 1.991305 @ MULPOP H -0.79; Cl 0.79; ----------------------------------------------------------------------------- @ 8 -458.964244284 1.44D-05 -1.06D-09 5 2 2 0 Virial theorem: -V/T = 1.991305 @ MULPOP H -0.79; Cl 0.79; ----------------------------------------------------------------------------- @ 9 -458.964244284 4.43D-07 -2.71D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -458.964244283990 4.43D-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 -104.82292000 -10.61704305 -8.10869942 -1.31893900 -0.70565494 0.21340511 0.49515825 0.79372691 0.96345338 1.17687102 2.04026713 3.41088801 5.68521164 2 B1 -8.05910912 -0.49600220 0.71591245 0.89808730 2.19431303 3 B2 -8.05910912 -0.49600220 0.71591245 0.89808730 2.19431303 4 A2 0.96345338 E(LUMO) : 0.21340511 au (symmetry 1) - E(HOMO) : -0.49600220 au (symmetry 3) ------------------------------------------ gap : 0.70940731 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: -458.964244283990 @ Nuclear repulsion: 14.166666666667 @ Electronic energy: -473.130910950657 @ Final gradient norm: 0.000000443149 Date and time (Linux) : Thu Jan 16 08:24:28 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 -0.0449 -0.0887 1.1989 0.9638 0.2620 1.4208 2 H :s 0.0001 0.0183 0.0441 -0.5279 -0.4439 -3.0410 0.5133 3 H :pz -0.0001 -0.0098 -0.0178 0.1464 0.0895 0.0169 -0.1100 4 Cl :s 1.0000 0.0023 0.0046 -0.0371 -0.0239 -0.0474 0.0199 5 Cl :s 0.0003 -0.9863 0.0585 -0.2604 -0.1674 -0.2842 0.1195 6 Cl :s 0.0009 0.0145 0.0481 0.4344 -0.7148 -0.1541 0.0568 7 Cl :s 0.0002 -0.0060 -0.0197 -0.1193 -0.1638 2.6295 -1.6959 8 Cl :pz -0.0001 0.0235 0.9892 0.1177 0.0842 0.0205 -0.0239 9 Cl :pz -0.0001 -0.0145 -0.0313 -0.0629 -0.6460 -0.0394 -0.4034 10 Cl :pz -0.0000 0.0029 0.0093 0.0964 0.1198 -0.6976 1.7819 11 Cl :dxx -0.0003 0.0023 -0.0004 0.0033 -0.0097 -0.0636 -0.0930 12 Cl :dyy -0.0003 0.0023 -0.0004 0.0033 -0.0097 -0.0636 -0.0930 13 Cl :dzz -0.0002 0.0041 0.0030 0.0159 0.0313 -0.0303 0.1439 Orbital 8 9 10 11 12 13 1 H :s -0.6699 -0.0000 -0.5330 -1.3110 0.4548 13.5555 2 H :s -0.3695 0.0000 -2.7812 0.0959 1.6174 -6.9176 3 H :pz -0.1020 -0.0000 -0.2895 1.5446 0.1979 2.6447 4 Cl :s -0.0847 0.0000 -0.2016 -0.2348 0.0483 -0.7560 5 Cl :s -0.5291 0.0000 -1.3247 -1.5709 -0.3565 -5.1474 6 Cl :s -1.2309 0.0000 -3.0776 -2.9930 -3.2449 -10.0925 7 Cl :s 2.8779 -0.0000 7.1721 3.2628 -3.0912 4.8032 8 Cl :pz -0.1854 -0.0000 0.0080 0.1165 0.0277 1.7106 9 Cl :pz -1.4519 -0.0000 0.4835 -0.3034 -0.0556 6.6831 10 Cl :pz 1.0679 0.0000 -1.7261 -0.6738 0.8196 -2.9462 11 Cl :dxx -0.0056 -0.5000 -0.3672 -0.1390 1.2354 0.4994 12 Cl :dyy -0.0056 0.5000 -0.3672 -0.1390 1.2354 0.4994 13 Cl :dzz -0.4344 -0.0000 0.0196 0.7727 1.1561 -0.8941 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0008 0.0417 0.1779 -0.1727 2.0999 2 Cl :px 0.9999 -0.0054 0.1497 0.0809 -0.4297 3 Cl :px -0.0014 0.9780 1.5684 0.6205 -1.9590 4 Cl :px -0.0004 -0.0037 -1.9432 -0.5472 0.8538 5 Cl :dxz -0.0009 -0.0212 -0.1169 0.8590 1.4168 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0008 0.0417 0.1779 -0.1727 2.0999 2 Cl :py 0.9999 -0.0054 0.1497 0.0809 -0.4297 3 Cl :py -0.0014 0.9780 1.5684 0.6205 -1.9590 4 Cl :py -0.0004 -0.0037 -1.9432 -0.5472 0.8538 5 Cl :dyz -0.0009 -0.0212 -0.1169 0.8590 1.4168 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:24:28 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8229 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.6170 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.1087 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0591 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0591 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -459.1079312738987142 Iter. 1: Coupled cluster CC2 energy : -459.1079295111779857 Iter. 2: Coupled cluster CC2 energy : -459.1082100432371362 Iter. 3: Coupled cluster CC2 energy : -459.1082274847909162 Iter. 4: Coupled cluster CC2 energy : -459.1082257574870482 Iter. 5: Coupled cluster CC2 energy : -459.1082258007679684 Iter. 6: Coupled cluster CC2 energy : -459.1082258068763053 CC2 energy converged to within 0.10D-07 is -459.108225806876 Final 2-norm of the CC vector function: 2.65207204D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.9642442840 Total MP2 energy: -459.1079312739 Total CC2 energy: -459.1082258069 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6183202832 16.8253507908 2 0.8261558505 22.4808442655 3 0.8463713569 23.0309361768 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.489905523681671 @@ 1 2 -458.282069956368218 @@ 1 3 -458.261854449982195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0133 % Double Excitation Contribution : 2.9867 % ||T1||/||T2|| : 5.6993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.067905 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.048899 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | 0.053149 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.048899 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | 0.053149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.196991 Printed all double excitations greater than 0.034564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8555 % Double Excitation Contribution : 2.1445 % ||T1||/||T2|| : 6.7551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.895805 | | 2 2 | 1 1 | 17 | | -0.252959 | | 3 3 | 1 1 | 20 | | -0.252963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.054290 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.031586 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.031586 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | 0.031333 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.029400 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.029400 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.031333 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.029400 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.029401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.029288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7758 % Double Excitation Contribution : 1.2242 % ||T1||/||T2|| : 8.9826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.700223 | | 3 3 | 1 1 | 20 | | -0.700212 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.024689 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.024689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6037604301 16.4291570330 2 0.7338784256 19.9698478036 3 0.7804525818 21.2371950615 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.504465376821827 @@ 1 2 -458.374347381230564 @@ 1 3 -458.327773225059445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1287 % Double Excitation Contribution (+/-): 0.2114 % / 0.6599 % ||T1||/||T2|| : 10.6664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.982132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.030364 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.019990 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.024089 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.025923 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.019990 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.024089 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.025923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6741 % Double Excitation Contribution (+/-): 0.0821 % / 0.2438 % ||T1||/||T2|| : 17.4877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.787269 | | 2 2 | 1 1 | 17 | | 0.405201 | | 3 3 | 1 1 | 20 | | 0.405197 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.011603 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.013219 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.013218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199674 Printed all double excitations greater than 0.011418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6096 % Double Excitation Contribution (+/-): 0.0989 % / 0.2915 % ||T1||/||T2|| : 15.9725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.560295 | | 1 1 | 3 2 | 11 | | -0.202095 | | 2 2 | 1 1 | 17 | | -0.559112 | | 3 3 | 1 1 | 20 | | -0.559123 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003249 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.004874 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.003552 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.008047 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.006648 | | 1 1 1 1 | 5 2 2 1 | 13 2 | (+) 80 | 0.003715 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003151 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003034 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.002993 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.008261 | | 1 1 1 1 | 5 3 2 2 | 13 11 | (-) 89 | 0.003471 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003655 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | -0.004536 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.002825 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | -0.007214 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.007557 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003575 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.003945 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.004125 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | 0.004921 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.002987 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | 0.006581 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.008888 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | -0.004642 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.009600 | | 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | -0.003029 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003069 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.005556 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.004375 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.005263 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.002761 | | 2 1 2 1 | 3 4 1 2 | 19 12 | (+) 183 | -0.002500 | | 2 1 2 1 | 1 5 1 2 | 17 13 | (-) 149 | -0.002614 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.005651 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | -0.004198 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | -0.004030 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | -0.004537 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.002825 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | -0.007214 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.007557 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003575 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.003945 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.004125 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | 0.004922 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.002988 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | 0.006581 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.008889 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | -0.004643 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.009600 | | 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | -0.003029 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003069 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.005556 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.004374 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.005263 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.002761 | | 3 1 3 1 | 3 4 1 2 | 22 12 | (+) 243 | 0.002500 | | 3 1 3 1 | 1 5 1 2 | 20 13 | (-) 203 | -0.002615 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.005650 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | -0.004199 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | -0.004030 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.008193 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.002924 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.002924 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.004877 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.002998 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.005751 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.002882 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.007888 | | 2 2 1 1 | 3 2 2 2 | 6 5 | (-) 273 | -0.002606 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | 0.005756 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.003384 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.008886 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.003515 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | 0.003794 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | -0.005277 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.003850 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.008492 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.004812 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | -0.008705 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.003890 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.004165 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003575 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.008887 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.005263 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.008492 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.002761 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (+) 364 | -0.002500 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.004165 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003531 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.004263 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.007119 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003192 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.004263 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.007118 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.007742 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003192 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.002999 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.005753 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.002882 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.007888 | | 3 3 1 1 | 3 2 2 2 | 6 5 | (-) 393 | -0.002607 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003575 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.008887 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.005263 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.008492 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.002761 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (+) 400 | -0.002500 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.004165 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | 0.005756 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.003384 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.008888 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.003516 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | 0.003793 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | -0.005279 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.003850 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.008492 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.004813 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | -0.008706 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.003890 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.004166 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.004263 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.007119 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003191 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003511 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.004263 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.007118 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003191 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199609 Printed all double excitations greater than 0.002499 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4300961440 11.7035114218 2 0.6456192966 17.5681947330 3 0.8895505831 24.2059026922 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.678129662867775 @@ 2 2 -458.462606510280978 @@ 2 3 -458.218675223731225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0353 % Double Excitation Contribution : 1.9647 % ||T1||/||T2|| : 7.0639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.987775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.048231 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.028040 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.032338 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.062001 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | 0.030772 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.028040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5702 % Double Excitation Contribution : 1.4298 % ||T1||/||T2|| : 8.3029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.978577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.035586 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.029707 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.027588 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.034379 | | 1 1 2 1 | 3 4 1 2 | 9 12 | 174 | 0.024162 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.027588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0781 % Double Excitation Contribution : 1.9219 % ||T1||/||T2|| : 7.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.972895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.032825 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | -0.028144 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.041944 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.030913 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.028894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027726 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4153970208 11.3035279325 2 0.5929777916 16.1357465163 3 0.8557363890 23.2857716622 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.692828786083055 @@ 2 2 -458.515248015235443 @@ 2 3 -458.252489417923812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3999 % Double Excitation Contribution (+/-): 0.1659 % / 0.4341 % ||T1||/||T2|| : 12.8706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.992053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.019102 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.023843 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.017674 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.015936 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.025545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6745 % Double Excitation Contribution (+/-): 0.0689 % / 0.2566 % ||T1||/||T2|| : 17.4991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.015787 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.013230 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.013230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199674 Printed all double excitations greater than 0.011411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5065 % Double Excitation Contribution (+/-): 0.1144 % / 0.3791 % ||T1||/||T2|| : 14.1997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.958613 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.017611 | | 2 1 1 1 | 2 6 1 2 | 2 14 | (-) 197 | 0.014061 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.014475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014050 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4300961440 11.7035114218 2 0.6456192966 17.5681947330 3 0.8895505831 24.2059026922 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.678129662867775 @@ 3 2 -458.462606510280978 @@ 3 3 -458.218675223731225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0353 % Double Excitation Contribution : 1.9647 % ||T1||/||T2|| : 7.0639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.987775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.048231 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.028040 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.032338 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.062001 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | 0.030772 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.028040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198026 Printed all double excitations greater than 0.028033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5702 % Double Excitation Contribution : 1.4298 % ||T1||/||T2|| : 8.3029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.978577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.034379 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.029707 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.027588 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.035586 | | 1 1 3 1 | 6 5 1 2 | 13 13 | 193 | 0.024162 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.027588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0781 % Double Excitation Contribution : 1.9219 % ||T1||/||T2|| : 7.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.972895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | -0.028144 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.032825 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.041944 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.030913 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.028894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027726 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4153970208 11.3035279325 2 0.5929777916 16.1357465163 3 0.8557363890 23.2857716622 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.692828786083055 @@ 3 2 -458.515248015235443 @@ 3 3 -458.252489417923812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3999 % Double Excitation Contribution (+/-): 0.1659 % / 0.4341 % ||T1||/||T2|| : 12.8706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.992053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.023843 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.015936 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.025545 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.017674 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.019102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6745 % Double Excitation Contribution (+/-): 0.0689 % / 0.2566 % ||T1||/||T2|| : 17.4991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.015787 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.013230 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.013230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199674 Printed all double excitations greater than 0.011411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5065 % Double Excitation Contribution (+/-): 0.1144 % / 0.3791 % ||T1||/||T2|| : 14.1997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.958613 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 2 2 | 6 15 | (-) 216 | 0.014061 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.017611 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.014475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014050 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8458731768 23.0173800058 2 0.8463711961 23.0309318014 3 0.9535291342 25.9468476257 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.262352630113810 @@ 4 2 -458.261854610775117 @@ 4 3 -458.154696672691784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6479 % Double Excitation Contribution : 1.3521 % ||T1||/||T2|| : 8.5415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.697961 | | 3 2 | 1 1 | 3 | | -0.697953 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.024638 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.024638 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.024638 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.024638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6112 % Double Excitation Contribution : 1.3888 % ||T1||/||T2|| : 8.4264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699623 | | 3 2 | 1 1 | 3 | | 0.699644 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.024669 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.024668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6623 % Double Excitation Contribution : 1.3377 % ||T1||/||T2|| : 8.5880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.698302 | | 3 2 | 2 1 | 4 | | -0.698306 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.025540 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.025540 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.025540 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.025540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023132 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8086145843 22.0035221310 2 0.8480606181 23.0769033128 3 0.9104502279 24.7746109555 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.299611222582200 @@ 4 2 -458.260165188762187 @@ 4 3 -458.197775578974756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6474 % Double Excitation Contribution (+/-): 0.0853 % / 0.2673 % ||T1||/||T2|| : 16.8109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700108 | | 3 2 | 1 1 | 3 | | 0.700108 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199647 Printed all double excitations greater than 0.011876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5914 % Double Excitation Contribution (+/-): 0.0845 % / 0.3241 % ||T1||/||T2|| : 15.6124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701502 | | 3 2 | 1 1 | 3 | | -0.701501 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010412 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004099 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.008059 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | -0.004100 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.003116 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | 0.003765 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005326 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.003116 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.008065 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005326 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.008059 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.008065 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.002652 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005692 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.006982 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.004453 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.006956 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004966 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005381 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.006956 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.004342 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003493 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.006947 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.006947 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | 0.002661 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.003056 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003076 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.004462 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003076 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005380 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.006956 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.006947 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003076 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.002652 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005692 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.006982 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004342 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.002661 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.004453 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.003493 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003055 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.006956 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.006947 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003076 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.004966 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.004461 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.006155 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.008855 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.010875 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.006878 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.006194 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.006508 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.006155 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003187 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004911 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004314 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.008953 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.006877 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.006508 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.006155 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.006155 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.005755 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004100 | | 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | -0.003755 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.003187 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | -0.004501 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.003187 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | -0.003187 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | 0.008953 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.004314 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.004911 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | -0.005942 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.005756 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | 0.004114 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.004501 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.004314 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | 0.003067 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004314 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.007009 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | 0.005662 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.002739 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004226 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003791 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.005380 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.007009 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.005723 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004831 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.005662 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.007009 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | -0.003979 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.011079 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.002783 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.004481 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.005848 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003185 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | 0.002883 | | 3 1 2 1 | 3 6 1 2 | 5 14 | (-) 334 | 0.002621 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.002739 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | -0.005662 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.003448 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003791 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005381 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.007009 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | 0.003661 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005722 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004831 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.005662 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.002805 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.004036 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005044 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003057 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006103 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003979 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003448 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.003661 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.004036 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | -0.004226 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.011079 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005044 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | -0.002805 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004482 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | -0.003057 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002783 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005848 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006103 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003185 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | -0.002883 | | 3 3 2 3 | 2 3 1 1 | 4 22 | (-) 397 | -0.002621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199591 Printed all double excitations greater than 0.002557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7267 % Double Excitation Contribution (+/-): 0.0556 % / 0.2177 % ||T1||/||T2|| : 19.1026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.695654 | | 3 2 | 2 1 | 4 | | 0.695656 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.011984 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.011984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199727 Printed all double excitations greater than 0.010455 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -459.1082258068763053 Iter. 1: Coupled cluster CCSD energy : -459.1205966166589860 Iter. 2: Coupled cluster CCSD energy : -459.1228396661897477 Iter. 3: Coupled cluster CCSD energy : -459.1229229199699375 Iter. 4: Coupled cluster CCSD energy : -459.1229137396242663 Iter. 5: Coupled cluster CCSD energy : -459.1229137146208927 Iter. 6: Coupled cluster CCSD energy : -459.1229141903810387 Iter. 7: Coupled cluster CCSD energy : -459.1229141409663725 Iter. 8: Coupled cluster CCSD energy : -459.1229141412417789 CCSD energy converged to within 0.10D-07 is -459.122914141242 Final 2-norm of the CC vector function: 3.92583319D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.9642442840 Total RSTAR energy: -459.1082258069 Total CCSD energy: -459.1229141412 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6076163786 16.5340827308 2 0.8153674220 22.1872761922 3 0.8415210318 22.8989521166 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.515297762626119 @@ 1 2 -458.307546719247568 @@ 1 3 -458.281393109458577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0466 % Double Excitation Contribution : 4.9534 % ||T1||/||T2|| : 4.3804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.972142 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.086629 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.052991 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | 0.069831 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.052991 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | 0.069831 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.045730 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | 0.045730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.194984 Printed all double excitations greater than 0.044513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7536 % Double Excitation Contribution : 4.2464 % ||T1||/||T2|| : 4.7486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.888092 | | 2 2 | 1 1 | 17 | | -0.247638 | | 3 3 | 1 1 | 20 | | -0.247638 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.080325 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | 0.041966 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | 0.041966 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | 0.047705 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.045657 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.045657 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.047705 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.045657 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.045657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5969 % Double Excitation Contribution : 2.4031 % ||T1||/||T2|| : 6.3728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.696653 | | 3 3 | 1 1 | 20 | | -0.696652 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 1 | 17 1 | 137 | 0.007608 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.006689 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.006243 | | 2 1 2 1 | 1 2 1 2 | 17 10 | 146 | 0.011883 | | 2 1 2 1 | 1 3 1 2 | 17 11 | 147 | 0.011989 | | 3 1 3 1 | 1 1 1 1 | 20 1 | 191 | -0.007608 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.006689 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.006243 | | 3 1 3 1 | 1 2 1 2 | 20 10 | 200 | -0.011883 | | 3 1 3 1 | 1 3 1 2 | 20 11 | 201 | -0.011989 | | 2 2 2 2 | 1 1 1 1 | 17 17 | 153 | 0.026840 | | 2 2 2 2 | 2 1 1 1 | 18 17 | 170 | 0.016905 | | 2 2 2 2 | 2 2 1 1 | 18 18 | 171 | -0.016093 | | 2 2 2 2 | 3 2 1 1 | 19 18 | 189 | 0.006774 | | 3 3 3 3 | 1 1 1 1 | 20 20 | 210 | -0.026840 | | 3 3 3 3 | 2 1 1 1 | 21 20 | 230 | -0.016905 | | 3 3 3 3 | 2 2 1 1 | 21 21 | 231 | 0.016093 | | 3 3 3 3 | 3 2 1 1 | 22 21 | 252 | -0.006774 | | 2 2 1 1 | 1 1 1 1 | 1 1 | 254 | 0.011904 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 255 | -0.010486 | | 2 2 1 1 | 2 1 2 1 | 5 1 | 264 | -0.018422 | | 2 2 1 1 | 1 2 2 1 | 4 2 | 261 | -0.009275 | | 2 2 1 1 | 2 1 2 2 | 5 4 | 267 | 0.021813 | | 2 2 1 1 | 3 1 2 2 | 6 4 | 272 | 0.006779 | | 1 2 2 1 | 2 1 1 1 | 8 1 | 282 | -0.014061 | | 1 2 2 1 | 3 1 1 1 | 9 1 | 290 | 0.007214 | | 1 2 2 1 | 4 1 1 1 | 10 1 | 299 | -0.016528 | | 1 2 2 1 | 1 1 1 2 | 7 4 | 278 | -0.007565 | | 1 2 2 1 | 2 1 1 2 | 8 4 | 285 | 0.012356 | | 1 2 2 1 | 4 1 1 2 | 10 4 | 302 | 0.017607 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.012093 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.007955 | | 1 2 2 1 | 3 2 1 2 | 9 5 | 294 | -0.007451 | | 1 2 2 1 | 4 2 1 2 | 10 5 | 303 | -0.007842 | | 1 2 2 1 | 5 2 1 2 | 11 5 | 313 | -0.009498 | | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.028938 | | 4 2 3 1 | 1 1 1 2 | 15 4 | 362 | -0.020703 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.017987 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.026324 | | 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.028814 | | 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | 0.028143 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.019236 | | 1 1 2 2 | 5 2 1 1 | 11 8 | 316 | -0.016611 | | 1 1 2 2 | 5 3 1 1 | 11 9 | 317 | 0.014140 | | 1 1 2 2 | 4 4 1 1 | 10 10 | 308 | -0.013165 | | 1 1 2 2 | 5 4 1 1 | 11 10 | 318 | -0.023450 | | 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.013403 | | 4 1 3 2 | 1 3 1 1 | 15 9 | 367 | 0.007099 | | 4 1 3 2 | 1 5 1 1 | 15 11 | 369 | 0.008974 | | 4 4 3 3 | 1 1 1 1 | 15 15 | 373 | 0.012963 | | 3 3 1 1 | 1 1 1 1 | 1 1 | 374 | -0.011904 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 375 | 0.010486 | | 3 3 1 1 | 2 1 2 1 | 5 1 | 384 | 0.018422 | | 3 3 1 1 | 1 2 2 1 | 4 2 | 381 | 0.009275 | | 3 3 1 1 | 2 1 2 2 | 5 4 | 387 | -0.021813 | | 3 3 1 1 | 3 1 2 2 | 6 4 | 392 | -0.006779 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.028938 | | 4 3 2 1 | 1 1 1 2 | 7 4 | 398 | 0.020703 | | 1 3 3 1 | 2 1 1 1 | 9 1 | 410 | 0.014061 | | 1 3 3 1 | 3 1 1 1 | 10 1 | 419 | -0.007214 | | 1 3 3 1 | 4 1 1 1 | 11 1 | 429 | -0.016528 | | 1 3 3 1 | 1 1 1 2 | 8 4 | 405 | 0.007565 | | 1 3 3 1 | 2 1 1 2 | 9 4 | 413 | -0.012356 | | 1 3 3 1 | 4 1 1 2 | 11 4 | 432 | 0.017607 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.012093 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.007955 | | 1 3 3 1 | 3 2 1 2 | 10 5 | 423 | 0.007451 | | 1 3 3 1 | 4 2 1 2 | 11 5 | 433 | -0.007842 | | 1 3 3 1 | 5 2 1 2 | 12 5 | 444 | 0.009498 | | 4 4 2 2 | 1 1 1 1 | 7 7 | 401 | -0.012963 | | 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.013403 | | 1 4 3 2 | 3 1 1 1 | 10 7 | 425 | -0.007099 | | 1 4 3 2 | 5 1 1 1 | 12 7 | 446 | -0.008974 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | -0.017987 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.026324 | | 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.028814 | | 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | 0.028143 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.019236 | | 1 1 3 3 | 5 2 1 1 | 12 9 | 448 | 0.016611 | | 1 1 3 3 | 5 3 1 1 | 12 10 | 449 | -0.014140 | | 1 1 3 3 | 4 4 1 1 | 11 11 | 439 | 0.013165 | | 1 1 3 3 | 5 4 1 1 | 12 11 | 450 | -0.023450 | | 3 4 2 1 | 1 1 1 1 | 3 1 | 497 | -0.020839 | | 3 4 2 1 | 1 1 1 2 | 3 2 | 498 | 0.018390 | | 2 4 3 1 | 1 1 1 1 | 6 1 | 509 | 0.020839 | | 2 4 3 1 | 1 1 1 2 | 6 2 | 510 | -0.018390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.197582 Printed all double excitations greater than 0.006201 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5944564308 16.1759823335 2 0.7298474726 19.8601599922 3 0.7762229687 21.1221014340 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.528457710479813 @@ 1 2 -458.393066668619156 @@ 1 3 -458.346691172536566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6595 % Double Excitation Contribution (+/-): 0.2192 % / 1.1214 % ||T1||/||T2|| : 8.5789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981731 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.038648 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.027488 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.034667 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.027488 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.034667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3981 % Double Excitation Contribution (+/-): 0.1070 % / 0.4950 % ||T1||/||T2|| : 12.8503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.816578 | | 2 2 | 1 1 | 17 | | 0.374294 | | 3 3 | 1 1 | 20 | | 0.374293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018095 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.017303 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.016316 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.017303 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.016316 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.015653 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.015653 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.015653 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.015653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3638 % Double Excitation Contribution (+/-): 0.1141 % / 0.5221 % ||T1||/||T2|| : 12.4976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.515688 | | 2 2 | 1 1 | 17 | | -0.582082 | | 3 3 | 1 1 | 20 | | -0.582087 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005848 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.005003 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010204 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.008723 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003568 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004130 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.012977 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003396 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | -0.005280 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.003280 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | -0.006826 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.008017 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003750 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.004027 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.004690 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | 0.005306 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.004592 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | 0.004795 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.011198 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | -0.006164 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.013187 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003435 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.007674 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006497 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.005151 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003552 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006128 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | -0.004104 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | -0.004025 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | -0.005280 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.003280 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | -0.006826 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.008017 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003750 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.004027 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.004690 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | 0.005306 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.004592 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | 0.004795 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.011198 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | -0.006164 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.013187 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003435 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.007674 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006497 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.005151 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003552 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006128 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | -0.004104 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | -0.004025 | | 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003259 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011346 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003803 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003803 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005490 | | 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003259 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006749 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004505 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010245 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | 0.007584 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.005290 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.011410 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.004954 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | 0.005873 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | -0.008057 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.006670 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.011294 | | 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003392 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | -0.003836 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.007058 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | -0.013468 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005449 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.004722 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003750 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.011410 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.005151 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.011294 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003552 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.004722 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.005262 | | 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.003325 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.005641 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.010559 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003956 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.005641 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.010559 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010045 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003956 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006750 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004505 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010245 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003750 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.011410 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.005151 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.011294 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003552 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.004722 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | 0.007584 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.005290 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.011410 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.004954 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | 0.005873 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | -0.008057 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.006670 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.011294 | | 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003392 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | -0.003836 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.007059 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | -0.013468 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005449 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.004722 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.005641 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.010559 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003956 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.005262 | | 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.003326 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.005641 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.010559 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003956 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003190 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4267859489 11.6134364320 2 0.6420739642 17.4717213313 3 0.8805326086 23.9605111207 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.696128192302695 @@ 2 2 -458.480840177034167 @@ 2 3 -458.242381532690843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1506 % Double Excitation Contribution : 2.8494 % ||T1||/||T2|| : 5.8391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.983233 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.053876 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.034472 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.077287 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | 0.036224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197130 Printed all double excitations greater than 0.033760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5233 % Double Excitation Contribution : 2.4767 % ||T1||/||T2|| : 6.2750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.974085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.049446 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.042763 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.032545 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | 0.032373 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.049179 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.032545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.031475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2562 % Double Excitation Contribution : 3.7438 % ||T1||/||T2|| : 5.0706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.964561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.049041 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.063156 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.043861 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.042910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196220 Printed all double excitations greater than 0.038698 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4127707355 11.2320630742 2 0.5909211064 16.0797812627 3 0.8481287522 23.0787573347 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.710143405747431 @@ 2 2 -458.531993034891627 @@ 2 3 -458.274785389075532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2074 % Double Excitation Contribution (+/-): 0.1671 % / 0.6256 % ||T1||/||T2|| : 11.1875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.991066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.018929 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.027784 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.031059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4873 % Double Excitation Contribution (+/-): 0.0719 % / 0.4408 % ||T1||/||T2|| : 13.9304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.021175 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016767 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | 0.015399 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0910 % Double Excitation Contribution (+/-): 0.1314 % / 0.7776 % ||T1||/||T2|| : 10.4410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.958754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.027988 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.019554 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.025232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019068 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4267859489 11.6134364320 2 0.6420739642 17.4717213313 3 0.8805326086 23.9605111207 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.696128192302695 @@ 3 2 -458.480840177034167 @@ 3 3 -458.242381532690843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1506 % Double Excitation Contribution : 2.8494 % ||T1||/||T2|| : 5.8391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.983233 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.034472 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.053876 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.077287 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | 0.036224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197130 Printed all double excitations greater than 0.033760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5233 % Double Excitation Contribution : 2.4767 % ||T1||/||T2|| : 6.2750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.974085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.049179 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.042763 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | 0.032373 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.032545 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.049446 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.032545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.031475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2562 % Double Excitation Contribution : 3.7438 % ||T1||/||T2|| : 5.0706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.964561 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.049041 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.063156 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.043861 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.042910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196220 Printed all double excitations greater than 0.038698 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4127707355 11.2320630742 2 0.5909211064 16.0797812627 3 0.8481287522 23.0787573347 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.710143405747431 @@ 3 2 -458.531993034891627 @@ 3 3 -458.274785389075532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2074 % Double Excitation Contribution (+/-): 0.1671 % / 0.6256 % ||T1||/||T2|| : 11.1875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.991066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.027784 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.031059 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.018929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4873 % Double Excitation Contribution (+/-): 0.0719 % / 0.4408 % ||T1||/||T2|| : 13.9304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.021175 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | 0.015399 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016767 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0910 % Double Excitation Contribution (+/-): 0.1314 % / 0.7776 % ||T1||/||T2|| : 10.4410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.958754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.019554 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.027988 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.025232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019068 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8401578343 22.8618576268 2 0.8415210120 22.8989515790 3 0.9476558014 25.7870261106 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.282756306916554 @@ 4 2 -458.281393129215530 @@ 4 3 -458.175258339846494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3271 % Double Excitation Contribution : 2.6729 % ||T1||/||T2|| : 6.0343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694163 | | 3 2 | 1 1 | 3 | | -0.694162 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007576 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019611 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007576 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.009585 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.009585 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.023880 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007092 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.019611 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.023880 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.007092 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.006628 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014108 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.014791 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.008297 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030042 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030042 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012777 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.021792 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.021792 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008521 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.007092 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010578 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030042 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.021792 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006628 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014108 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014791 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012777 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008521 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.008297 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.007092 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030042 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.021792 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010578 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029182 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.014548 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007630 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029182 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019055 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.024244 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.014547 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007630 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029182 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029182 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019055 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019055 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019055 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.024244 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.024244 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.024244 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021248 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019245 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.007770 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021248 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.011028 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019245 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021248 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.023134 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007025 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.006939 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.013237 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019245 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021248 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.012503 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.011028 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019245 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011532 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.023134 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.008143 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.013237 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.012503 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.023134 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.007770 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.023134 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011532 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.006939 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.008143 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007025 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.013237 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.013237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197309 Printed all double excitations greater than 0.006540 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 : 97.2300 % Double Excitation Contribution : 2.7700 % ||T1||/||T2|| : 5.9246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695345 | | 3 2 | 1 1 | 3 | | 0.695339 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.035911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3899 % Double Excitation Contribution : 2.6101 % ||T1||/||T2|| : 6.1084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694915 | | 3 2 | 2 1 | 4 | | -0.694915 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.012879 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.012879 | | 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | 0.009036 | | 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | -0.009036 | | 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.015636 | | 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.014825 | | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.031915 | | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009092 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.031915 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.011806 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.025281 | | 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.030472 | | 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.030472 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.031915 | | 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.030472 | | 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.015636 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.011806 | | 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.014825 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.025281 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.031915 | | 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.030472 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009092 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.011741 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.011741 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.016836 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.007438 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.013659 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.011741 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.011741 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.016836 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.016836 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.016836 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.007438 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.013659 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.007438 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.007438 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.013659 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.013659 | | 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.022737 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.009266 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.012330 | | 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | 0.011851 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.007977 | | 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.022737 | | 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.023775 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.010558 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.012901 | | 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.011787 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009049 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.021227 | | 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | -0.007156 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.008819 | | 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | 0.014890 | | 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013204 | | 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007511 | | 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | 0.020228 | | 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.023775 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.009315 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.007977 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.022701 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.010558 | | 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.022737 | | 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.006814 | | 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.023775 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.008819 | | 2 1 3 1 | 3 3 1 2 | 8 11 | 313 | 0.006512 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.009315 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.010558 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.009266 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.010558 | | 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.006814 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.022701 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.012901 | | 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.011787 | | 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.022737 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009049 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.021227 | | 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.023775 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.008819 | | 2 2 3 2 | 2 3 1 1 | 7 19 | 376 | -0.006512 | | 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | 0.007156 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.008819 | | 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | -0.014890 | | 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.012330 | | 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013204 | | 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | -0.020228 | | 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007511 | | 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | -0.011851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197373 Printed all double excitations greater than 0.006462 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8052876755 21.9129923377 2 0.8409756677 22.8841120048 3 0.9069707821 24.6799304201 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.317626465736851 @@ 4 2 -458.281938473550554 @@ 4 3 -458.215943359099299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4035 % Double Excitation Contribution (+/-): 0.0924 % / 0.5041 % ||T1||/||T2|| : 12.9094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699819 | | 3 2 | 1 1 | 3 | | 0.699819 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003545 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.009310 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | -0.003545 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004640 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.004550 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004640 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.011109 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.003425 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.004550 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009310 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.011109 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | 0.003425 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003215 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006583 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008557 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.006498 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007477 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006331 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005034 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014685 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003450 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006158 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005593 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.007967 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003728 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004741 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.010889 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003539 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003673 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003828 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.004936 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005034 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014685 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003450 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004741 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.010889 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003215 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006583 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008557 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006158 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003539 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.006498 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005593 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003673 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007477 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.007967 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003828 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006331 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.004936 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003728 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007371 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.007426 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004155 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.013049 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.014224 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003261 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004628 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004746 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.007427 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004155 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.014224 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007371 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009608 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003413 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.003261 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009608 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | 0.007215 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.011923 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.004628 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003413 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | -0.008828 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.011923 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004746 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.004777 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003940 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004395 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.010797 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006246 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006383 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009628 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004089 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003161 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.012210 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004190 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004372 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006624 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003179 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003487 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003951 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003136 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003940 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004395 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.010797 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006084 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006246 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006383 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009628 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.003484 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | 0.003727 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.006026 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005226 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.003954 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006482 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004089 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003161 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003951 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003136 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006084 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.006026 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | -0.004777 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.012210 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005226 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | -0.003484 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | 0.003727 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004372 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | -0.003954 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004190 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006624 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003179 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006482 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.003089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1370 % Double Excitation Contribution (+/-): 0.1219 % / 0.7411 % ||T1||/||T2|| : 10.7179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701026 | | 3 2 | 1 1 | 3 | | -0.701026 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.023467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4840 % Double Excitation Contribution (+/-): 0.0633 % / 0.4526 % ||T1||/||T2|| : 13.8855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.696161 | | 3 2 | 2 1 | 4 | | 0.696161 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016410 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014366 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -459.1229141412417789 Iter. 1: Coupled cluster CC3 energy : -459.1247568106511494 Iter. 2: Coupled cluster CC3 energy : -459.1248832845564607 Iter. 3: Coupled cluster CC3 energy : -459.1248975648076112 Iter. 4: Coupled cluster CC3 energy : -459.1248976737867906 Iter. 5: Coupled cluster CC3 energy : -459.1248977950195922 Iter. 6: Coupled cluster CC3 energy : -459.1248977723323037 Iter. 7: Coupled cluster CC3 energy : -459.1248977689684239 CC3 energy converged to within 0.10D-07 is -459.124897768968 Final 2-norm of the CC vector function: 1.85189551D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -458.9642442840 Total RSTAR energy: -459.1229141412 Total CC3 energy: -459.1248977690 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.841521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6065757076 16.5057646331 2 0.8141840453 22.1550748750 3 0.8393090139 22.8387600488 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.518322061324341 @@ 1 2 -458.310713723643630 @@ 1 3 -458.285588755045069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4461 % Double Excitation Contribution : 5.5539 % ||T1||/||T2|| : 4.1238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.092021 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.057758 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | 0.074076 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.057758 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | 0.074076 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.048352 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | 0.048352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194367 Printed all double excitations greater than 0.047133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4275 % Double Excitation Contribution : 4.5725 % ||T1||/||T2|| : 4.5684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.884557 | | 2 2 | 1 1 | 17 | | -0.251119 | | 3 3 | 1 1 | 20 | | -0.251119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.083572 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | 0.043452 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | 0.043452 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | 0.049425 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.047235 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.047235 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.049425 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.047235 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.047235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195374 Printed all double excitations greater than 0.042767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2765 % Double Excitation Contribution : 2.7235 % ||T1||/||T2|| : 5.9764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.695439 | | 3 3 | 1 1 | 20 | | -0.695439 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.034321 | | 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.034321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033006 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= 0.839309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606576 16.505772 2 0.814185 22.155101 3 0.839311 22.838810 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 -458.285586915395641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4461 % Double Excitation Contribution : 5.5539 % ||T1||/||T2|| : 4.1238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969056 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.092021 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.057758 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | 0.074076 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.057758 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | 0.074076 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.048352 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | 0.048352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194367 Printed all double excitations greater than 0.047133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4275 % Double Excitation Contribution : 4.5725 % ||T1||/||T2|| : 4.5684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.884557 | | 2 2 | 1 1 | 17 | | -0.251119 | | 3 3 | 1 1 | 20 | | -0.251119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.083572 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | 0.043452 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | 0.043452 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | 0.049425 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.047235 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.047235 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.049425 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.047235 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.047235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195374 Printed all double excitations greater than 0.042767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2765 % Double Excitation Contribution : 2.7235 % ||T1||/||T2|| : 5.9764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.695439 | | 3 3 | 1 1 | 20 | | -0.695439 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.034321 | | 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.034321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033006 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= 0.814185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606590 16.506153 2 0.814200 22.155504 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.310697954926070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4514 % Double Excitation Contribution : 5.5486 % ||T1||/||T2|| : 4.1259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.091974 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.057711 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | 0.074043 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.057711 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | 0.074043 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.048333 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | 0.048333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194372 Printed all double excitations greater than 0.047111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4301 % Double Excitation Contribution : 4.5699 % ||T1||/||T2|| : 4.5697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.884580 | | 2 2 | 1 1 | 17 | | -0.251107 | | 3 3 | 1 1 | 20 | | -0.251107 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.083550 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | 0.043438 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | 0.043438 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | 0.049411 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | 0.047222 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | -0.047222 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.049411 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | -0.047222 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.047222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195377 Printed all double excitations greater than 0.042755 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606679 16.508587 Converged root to diff. -0.000089 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.518218347922243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4927 % Double Excitation Contribution : 5.5073 % ||T1||/||T2|| : 4.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.091636 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.057348 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | 0.073769 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.057348 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | 0.073769 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.048155 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | 0.048155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.194415 Printed all double excitations greater than 0.046935 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.776223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5936702157 16.1545883325 2 0.7287161139 19.8293741566 3 0.7749988728 21.0887920894 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.531227553302244 @@ 1 2 -458.396181655023099 @@ 1 3 -458.349898896191974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4981 % Double Excitation Contribution (+/-): 0.2461 % / 1.2558 % ||T1||/||T2|| : 8.0983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980853 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.041118 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.029833 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.036753 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.029833 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.036753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3674 % Double Excitation Contribution (+/-): 0.1118 % / 0.5208 % ||T1||/||T2|| : 12.5335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.811534 | | 2 2 | 1 1 | 17 | | 0.379789 | | 3 3 | 1 1 | 20 | | 0.379789 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018648 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.017676 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.016770 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.017676 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.016770 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.015997 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.015996 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.015997 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.015997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3199 % Double Excitation Contribution (+/-): 0.1196 % / 0.5604 % ||T1||/||T2|| : 12.0849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.520047 | | 2 2 | 1 1 | 17 | | -0.580197 | | 3 3 | 1 1 | 20 | | -0.580200 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006097 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.005261 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010546 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.008998 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003591 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004220 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.013511 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003470 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | -0.005421 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.003423 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | -0.007030 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.008276 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003663 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.004519 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.005277 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | 0.005505 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.004813 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | 0.005289 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.011661 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | -0.006463 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.013848 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003459 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.007995 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006749 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.005101 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003605 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006276 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | -0.004115 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | -0.004139 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | -0.005421 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.003423 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | -0.007030 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.008276 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003663 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.004519 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.005277 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | 0.005505 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.004813 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | 0.005289 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.011662 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | -0.006463 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.013848 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003459 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.007995 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006749 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.005101 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003606 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006276 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | -0.004115 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | -0.004139 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011536 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003870 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003870 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005708 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006874 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004642 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010498 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | 0.007727 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.005370 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.011583 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005081 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | 0.006123 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | -0.008569 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.006826 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.011504 | | 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003480 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | -0.003809 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.007715 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | -0.014022 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005686 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.004751 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003663 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.011583 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.005101 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.011504 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003606 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.004751 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.005854 | | 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.003564 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.006137 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.011007 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004176 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.006137 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.011007 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010193 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004176 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006874 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004642 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010499 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003663 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.011583 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.005101 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.011504 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003605 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.004751 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | 0.007727 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.005370 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.011583 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005082 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | 0.006123 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | -0.008569 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.006826 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.011504 | | 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003480 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | -0.003809 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.007715 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | -0.014022 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005686 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.004751 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.006137 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.011007 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004176 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.005854 | | 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.003564 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.006137 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.011007 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004176 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.003299 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= 0.774999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593669 16.154566 2 0.728716 19.829384 3 0.774999 21.088802 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 -458.349898537078161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4981 % Double Excitation Contribution (+/-): 0.2461 % / 1.2558 % ||T1||/||T2|| : 8.0983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980853 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.041118 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.029833 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.036753 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.029833 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.036753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198492 Printed all double excitations greater than 0.024510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3674 % Double Excitation Contribution (+/-): 0.1118 % / 0.5208 % ||T1||/||T2|| : 12.5334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.811537 | | 2 2 | 1 1 | 17 | | 0.379786 | | 3 3 | 1 1 | 20 | | 0.379786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018648 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.017676 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.016770 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.017676 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.016770 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.015997 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.015997 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.015997 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.015997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3199 % Double Excitation Contribution (+/-): 0.1196 % / 0.5604 % ||T1||/||T2|| : 12.0849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.520044 | | 2 2 | 1 1 | 17 | | -0.580198 | | 3 3 | 1 1 | 20 | | -0.580201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.006097 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.005261 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010546 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | -0.008998 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | 0.003591 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.004220 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.013511 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | 0.003470 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | -0.005421 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | 0.003423 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | -0.007030 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.008276 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003663 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.004519 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.005277 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | 0.005505 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.004813 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | 0.005288 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | 0.011661 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | -0.006463 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.013848 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003459 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.007995 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006749 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.005101 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003605 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006276 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | -0.004115 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | -0.004139 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | -0.005421 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | 0.003423 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | -0.007030 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.008276 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003663 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.004519 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.005277 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | 0.005505 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.004813 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | 0.005288 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | 0.011661 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | -0.006463 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.013848 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003459 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.007995 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006749 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.005101 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003606 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006276 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | -0.004115 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | -0.004139 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011536 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003870 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003870 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005708 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006874 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004642 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010498 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | 0.007727 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.005370 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.011583 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005081 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | 0.006123 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | -0.008569 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.006826 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.011504 | | 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003480 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | -0.003809 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | 0.007715 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | -0.014022 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005686 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.004751 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003663 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.011583 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.005101 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.011504 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003606 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.004751 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.005854 | | 1 1 2 2 | 3 1 1 1 | 9 7 | (-) 296 | 0.003564 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | -0.006137 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.011007 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004176 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | 0.006137 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.011006 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010193 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004176 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006874 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004642 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010499 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003663 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.011583 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.005101 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.011504 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003605 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.004751 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | 0.007727 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.005370 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.011583 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005082 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | 0.006123 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | -0.008569 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.006826 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.011504 | | 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003480 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | -0.003809 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | 0.007715 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | -0.014022 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005686 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.004751 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | -0.006137 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.011007 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004176 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.005854 | | 1 1 3 3 | 3 1 1 1 | 10 8 | (-) 426 | 0.003564 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | 0.006137 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.011007 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004176 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.004220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.003299 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= 0.728716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593686 16.155014 2 0.728731 19.829779 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.396166780389990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5005 % Double Excitation Contribution (+/-): 0.2456 % / 1.2539 % ||T1||/||T2|| : 8.1050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980868 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.041084 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.029796 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.036725 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.029796 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.036725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3675 % Double Excitation Contribution (+/-): 0.1118 % / 0.5208 % ||T1||/||T2|| : 12.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.811536 | | 2 2 | 1 1 | 17 | | 0.379788 | | 3 3 | 1 1 | 20 | | 0.379788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018648 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.017676 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | 0.016770 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.017676 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | 0.016770 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | 0.015997 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | -0.015997 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | 0.015997 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | -0.015997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015906 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593732 16.156273 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.531165645018689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5073 % Double Excitation Contribution (+/-): 0.2443 % / 1.2484 % ||T1||/||T2|| : 8.1236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.040988 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.029691 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | 0.036644 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.029691 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | 0.036644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024435 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.880533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4256523459 11.5825895253 2 0.6400592794 17.4168989695 3 0.8792596342 23.9258717266 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.699245423024593 @@ 2 2 -458.484838489546974 @@ 2 3 -458.245638134764988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8807 % Double Excitation Contribution : 3.1193 % ||T1||/||T2|| : 5.5730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.058039 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.036713 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.081649 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | 0.037726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.035323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3801 % Double Excitation Contribution : 2.6199 % ||T1||/||T2|| : 6.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.051362 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.043642 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.032982 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | 0.033205 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.051447 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.032982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.032372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9592 % Double Excitation Contribution : 4.0408 % ||T1||/||T2|| : 4.8731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.962589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051444 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.041919 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.065439 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.045390 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.043793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195918 Printed all double excitations greater than 0.040203 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= 0.879260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425653 11.582601 2 0.640060 17.416927 3 0.879260 23.925887 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 -458.245637581851611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8807 % Double Excitation Contribution : 3.1193 % ||T1||/||T2|| : 5.5730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.058039 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.036713 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.081649 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | 0.037726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.035323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3801 % Double Excitation Contribution : 2.6199 % ||T1||/||T2|| : 6.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973403 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.051362 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.043642 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.032982 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | 0.033205 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.051447 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.032982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.032372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9592 % Double Excitation Contribution : 4.0408 % ||T1||/||T2|| : 4.8731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.962589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051444 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.041919 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | -0.065439 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.045390 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | -0.043793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195918 Printed all double excitations greater than 0.040203 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= 0.640060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425770 11.585801 2 0.640248 17.422034 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= 0.640248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425770 11.585800 2 0.640248 17.422030 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 -458.484649912102896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9030 % Double Excitation Contribution : 3.0970 % ||T1||/||T2|| : 5.5937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.981964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.057667 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.036530 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.081274 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | 0.037609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3907 % Double Excitation Contribution : 2.6093 % ||T1||/||T2|| : 6.1094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973461 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.051236 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.043574 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.032949 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | 0.033150 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.051251 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.032949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197373 Printed all double excitations greater than 0.032307 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425866 11.588395 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.699032085561953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9201 % Double Excitation Contribution : 3.0799 % ||T1||/||T2|| : 5.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.982051 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.057386 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.036387 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.080981 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | 0.037529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035099 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.848129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4117664538 11.2047351789 2 0.5893489328 16.0370002451 3 0.8472045075 23.0536073585 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.713131315177577 @@ 2 2 -458.535548836132136 @@ 2 3 -458.277693261448974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1313 % Double Excitation Contribution (+/-): 0.1837 % / 0.6850 % ||T1||/||T2|| : 10.6825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.990661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020544 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.029864 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.018704 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4625 % Double Excitation Contribution (+/-): 0.0741 % / 0.4633 % ||T1||/||T2|| : 13.6037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971023 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.021911 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016989 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | 0.015783 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0149 % Double Excitation Contribution (+/-): 0.1420 % / 0.8430 % ||T1||/||T2|| : 10.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.957803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.029240 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.021235 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.026177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019850 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= 0.847205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411766 11.204733 2 0.589349 16.037014 3 0.847205 23.053608 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 -458.277693243126180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1313 % Double Excitation Contribution (+/-): 0.1837 % / 0.6850 % ||T1||/||T2|| : 10.6825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.990661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020544 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.029864 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.018704 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4625 % Double Excitation Contribution (+/-): 0.0741 % / 0.4633 % ||T1||/||T2|| : 13.6037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971023 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.021911 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016989 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | 0.015783 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0149 % Double Excitation Contribution (+/-): 0.1420 % / 0.8430 % ||T1||/||T2|| : 10.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.957803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.029240 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | -0.021235 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | 0.026177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019850 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= 0.589349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411883 11.207909 2 0.589525 16.041788 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= 0.589525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411883 11.207909 2 0.589525 16.041786 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 -458.535372978980263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1378 % Double Excitation Contribution (+/-): 0.1822 % / 0.6800 % ||T1||/||T2|| : 10.7230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.990701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020395 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.029690 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.018606 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4645 % Double Excitation Contribution (+/-): 0.0739 % / 0.4616 % ||T1||/||T2|| : 13.6284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971045 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.021855 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.016970 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | 0.015756 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.016970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014636 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411957 11.209928 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -458.712940497941815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1420 % Double Excitation Contribution (+/-): 0.1813 % / 0.6767 % ||T1||/||T2|| : 10.7491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.990721 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020293 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.029566 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | -0.018546 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018526 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.880533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4256523459 11.5825895253 2 0.6400592794 17.4168989695 3 0.8792596342 23.9258717266 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.699245423024593 @@ 3 2 -458.484838489546974 @@ 3 3 -458.245638134764988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8807 % Double Excitation Contribution : 3.1193 % ||T1||/||T2|| : 5.5730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.036713 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.058039 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.081649 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | 0.037726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.035323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3801 % Double Excitation Contribution : 2.6199 % ||T1||/||T2|| : 6.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051447 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.043642 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | 0.033205 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.032982 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.051362 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.032982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.032372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9592 % Double Excitation Contribution : 4.0408 % ||T1||/||T2|| : 4.8731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.962589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.041919 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.051444 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.065439 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.045390 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.043793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195918 Printed all double excitations greater than 0.040203 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= 0.879260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425653 11.582601 2 0.640060 17.416927 3 0.879260 23.925887 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 -458.245637581851611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8807 % Double Excitation Contribution : 3.1193 % ||T1||/||T2|| : 5.5730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.036713 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.058039 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.081649 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | 0.037726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.035323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3801 % Double Excitation Contribution : 2.6199 % ||T1||/||T2|| : 6.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973403 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051447 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.043642 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | 0.033205 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.032982 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.051362 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.032982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.032372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9592 % Double Excitation Contribution : 4.0408 % ||T1||/||T2|| : 4.8731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.962589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.041919 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.051444 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | -0.065439 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.045390 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | -0.043793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.195918 Printed all double excitations greater than 0.040203 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= 0.640060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425770 11.585801 2 0.640248 17.422034 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= 0.640248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425770 11.585800 2 0.640248 17.422030 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 -458.484649912102896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9030 % Double Excitation Contribution : 3.0970 % ||T1||/||T2|| : 5.5937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.981964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.036530 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.057667 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.081274 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | 0.037609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3907 % Double Excitation Contribution : 2.6093 % ||T1||/||T2|| : 6.1094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973461 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051251 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.043574 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | 0.033150 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.032949 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.051236 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.032949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197373 Printed all double excitations greater than 0.032307 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425866 11.588395 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.699032085561953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9201 % Double Excitation Contribution : 3.0799 % ||T1||/||T2|| : 5.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.982051 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.036387 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.057386 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.080981 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | 0.037529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035099 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.848129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4117664538 11.2047351789 2 0.5893489328 16.0370002451 3 0.8472045075 23.0536073585 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.713131315177577 @@ 3 2 -458.535548836132136 @@ 3 3 -458.277693261448974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1313 % Double Excitation Contribution (+/-): 0.1837 % / 0.6850 % ||T1||/||T2|| : 10.6825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.990661 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.029864 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032809 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.018704 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4625 % Double Excitation Contribution (+/-): 0.0741 % / 0.4633 % ||T1||/||T2|| : 13.6037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971023 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.021911 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | 0.015783 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016989 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0149 % Double Excitation Contribution (+/-): 0.1420 % / 0.8430 % ||T1||/||T2|| : 10.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.957803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021235 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.029240 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.026177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019850 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= 0.847205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411766 11.204733 2 0.589349 16.037014 3 0.847205 23.053608 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 -458.277693243126180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1313 % Double Excitation Contribution (+/-): 0.1837 % / 0.6850 % ||T1||/||T2|| : 10.6825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.990661 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.029864 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032809 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.018704 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4625 % Double Excitation Contribution (+/-): 0.0741 % / 0.4633 % ||T1||/||T2|| : 13.6037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971023 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.021911 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | 0.015783 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016989 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0149 % Double Excitation Contribution (+/-): 0.1420 % / 0.8430 % ||T1||/||T2|| : 10.0258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.957803 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021235 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.029240 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | 0.026177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019850 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= 0.589349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411883 11.207909 2 0.589525 16.041788 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= 0.589525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411883 11.207909 2 0.589525 16.041786 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 -458.535372978980263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1378 % Double Excitation Contribution (+/-): 0.1822 % / 0.6800 % ||T1||/||T2|| : 10.7230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.990701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.029690 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032662 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.018606 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199136 Printed all double excitations greater than 0.018571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4645 % Double Excitation Contribution (+/-): 0.0739 % / 0.4616 % ||T1||/||T2|| : 13.6284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971045 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.021855 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | 0.015756 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.016970 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.016970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014636 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411957 11.209928 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -458.712940497941815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1420 % Double Excitation Contribution (+/-): 0.1813 % / 0.6767 % ||T1||/||T2|| : 10.7491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.990721 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.029566 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032558 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | -0.018546 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018526 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.947656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8381452182 22.8070915555 2 0.8392026788 22.8358665215 3 0.9458180971 25.7370196339 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.286752550794574 @@ 4 2 -458.285695090217018 @@ 4 3 -458.179079671832312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1743 % Double Excitation Contribution : 2.8257 % ||T1||/||T2|| : 5.8642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693459 | | 3 2 | 1 1 | 3 | | -0.693459 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007835 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019887 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007835 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.009979 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.009979 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024463 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007024 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.019887 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024463 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.007024 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007131 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014443 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015173 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.008547 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030509 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030509 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013300 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022160 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022160 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008771 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.007272 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010708 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030509 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022160 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007131 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014443 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015173 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013300 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008771 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.008547 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.007272 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030509 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022160 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010708 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029616 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018104 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.008402 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029616 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.020016 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.024567 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018104 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.008402 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029616 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029616 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.020016 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.006925 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.020016 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.020016 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.024567 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.006925 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.024567 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.024567 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021853 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019913 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008207 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021853 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.011382 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019913 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021853 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.023727 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007391 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007347 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.013682 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019913 | | 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006766 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021853 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.012911 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.011382 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019913 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011820 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.023727 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.008490 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.013682 | | 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006766 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.012911 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.023727 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008207 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.023727 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011820 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007347 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.008490 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007391 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.013682 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.013682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.006724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8144 % Double Excitation Contribution : 3.1856 % ||T1||/||T2|| : 5.5128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693786 | | 3 2 | 1 1 | 3 | | 0.693786 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.053240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2816 % Double Excitation Contribution : 2.7184 % ||T1||/||T2|| : 5.9822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694253 | | 3 2 | 2 1 | 4 | | -0.694254 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.012982 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.012982 | | 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | 0.008976 | | 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | -0.008976 | | 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.016123 | | 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.015106 | | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.032434 | | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009335 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032434 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.012165 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.025939 | | 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.031105 | | 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.031105 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032434 | | 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.031105 | | 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.016123 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.012165 | | 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.015106 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.025939 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.032434 | | 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.031105 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009335 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.012347 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.012347 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.017070 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.007582 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.013621 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.012347 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.012347 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.017070 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.017070 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.017070 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.007582 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.013621 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.007582 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.007582 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.013621 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.013621 | | 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.023324 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.009416 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.012551 | | 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | 0.011922 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008192 | | 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.023324 | | 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.024522 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.011066 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.013331 | | 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.011912 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009058 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.021542 | | 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | -0.007099 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.008831 | | 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | 0.015017 | | 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013318 | | 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007662 | | 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | 0.020411 | | 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.024522 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010096 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008192 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.023094 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.011066 | | 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.023324 | | 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.007054 | | 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.024522 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.008831 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010096 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.011066 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.009416 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.011066 | | 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.007054 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.023094 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.013331 | | 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.011912 | | 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.023324 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009058 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.021542 | | 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.024522 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.008831 | | 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | 0.007099 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.008831 | | 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | -0.015017 | | 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.012550 | | 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013318 | | 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | -0.020411 | | 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007662 | | 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | -0.011922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197263 Printed all double excitations greater than 0.006595 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= 0.945818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838147 22.807128 2 0.839204 22.835916 3 0.945819 25.737057 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 -458.179078289817255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1743 % Double Excitation Contribution : 2.8257 % ||T1||/||T2|| : 5.8642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693459 | | 3 2 | 1 1 | 3 | | -0.693459 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007835 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019887 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007835 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.009979 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.009979 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024463 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007024 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.019887 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024463 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.007024 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007131 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014443 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015173 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.008547 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030509 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030509 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013300 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022160 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022160 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008771 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.007272 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010708 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030509 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022160 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007131 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014443 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015173 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013300 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008771 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.008547 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.007272 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030509 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022160 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010708 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029616 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018104 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.008402 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029616 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.020016 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.024567 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018104 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.008402 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029616 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029616 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.020016 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.006925 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.020016 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.020016 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.024567 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.006925 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.024567 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.024567 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021853 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019913 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008207 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021853 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.011382 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019913 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021853 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.023727 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007391 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007347 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.013682 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019913 | | 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006766 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021853 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.012911 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.011382 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019913 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011820 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.023727 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.008490 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.013682 | | 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006766 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.012911 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.023727 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008207 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.023727 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011820 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007347 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.008490 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007391 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.013682 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.013682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197154 Printed all double excitations greater than 0.006724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8144 % Double Excitation Contribution : 3.1856 % ||T1||/||T2|| : 5.5128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693786 | | 3 2 | 1 1 | 3 | | 0.693786 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.053240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2816 % Double Excitation Contribution : 2.7184 % ||T1||/||T2|| : 5.9822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694253 | | 3 2 | 2 1 | 4 | | -0.694254 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.012982 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.012982 | | 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | 0.008976 | | 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | -0.008976 | | 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.016123 | | 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | -0.015106 | | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.032434 | | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | 0.009335 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.032434 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.012165 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.025939 | | 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | -0.031105 | | 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | 0.031105 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.032434 | | 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.031105 | | 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.016123 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.012165 | | 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | 0.015106 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.025939 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.032434 | | 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | -0.031105 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.009335 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.012347 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.012347 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.017070 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.007582 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.013621 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.012347 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.012347 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.017070 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.017070 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.017070 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.007582 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.013621 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.007582 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.007582 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.013621 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.013621 | | 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | 0.023324 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.009416 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.012551 | | 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | 0.011922 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.008192 | | 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | -0.023324 | | 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | 0.024522 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.011066 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.013331 | | 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | -0.011912 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.009058 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.021542 | | 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | -0.007099 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.008831 | | 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | 0.015017 | | 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | 0.013318 | | 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | -0.007662 | | 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | 0.020411 | | 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | -0.024522 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010096 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.008192 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.023094 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.011066 | | 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | 0.023324 | | 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | 0.007054 | | 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | -0.024522 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.008831 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010096 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.011066 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.009416 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.011066 | | 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | -0.007054 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.023094 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.013331 | | 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | 0.011912 | | 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | 0.023324 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.009058 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.021542 | | 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | -0.024522 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.008831 | | 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | 0.007099 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.008831 | | 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | -0.015017 | | 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.012551 | | 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | -0.013318 | | 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | -0.020411 | | 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | 0.007662 | | 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | -0.011922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197263 Printed all double excitations greater than 0.006595 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= 0.839204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838228 22.809337 2 0.839310 22.838789 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= 0.839310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838228 22.809335 2 0.839310 22.838787 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.285587782525113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1796 % Double Excitation Contribution : 2.8204 % ||T1||/||T2|| : 5.8699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693480 | | 3 2 | 1 1 | 3 | | -0.693480 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007827 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019874 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007827 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.009963 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.009963 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024445 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007025 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.019874 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024445 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.007025 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007120 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014431 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015162 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.008537 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030486 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030486 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013284 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022143 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022143 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008759 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.007266 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010702 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030486 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022143 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007120 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014431 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015162 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013284 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008759 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.008537 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.007266 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030486 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022143 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010702 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029584 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018027 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.008387 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029584 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019994 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.024558 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018027 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.008387 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029584 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029584 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019994 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.006917 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019994 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019994 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.024558 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.006917 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.024558 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.024558 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021830 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019896 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008195 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021830 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.011373 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019896 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021830 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.023706 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007381 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007331 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.013672 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019896 | | 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006750 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021830 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.012885 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.011373 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019896 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011813 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.023706 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.008482 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.013672 | | 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006750 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.012885 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.023706 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008195 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.023706 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011813 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007331 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.008482 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007381 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.013672 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.013672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197159 Printed all double excitations greater than 0.006718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8370 % Double Excitation Contribution : 3.1630 % ||T1||/||T2|| : 5.5331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693871 | | 3 2 | 1 1 | 3 | | 0.693871 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.052150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035570 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.838228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838228 22.809355 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 -458.286669364678801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1796 % Double Excitation Contribution : 2.8204 % ||T1||/||T2|| : 5.8699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693480 | | 3 2 | 1 1 | 3 | | -0.693480 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007827 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.019874 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | -0.007827 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | -0.009963 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.009963 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.024445 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007025 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | -0.019874 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.024445 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.007025 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007120 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014431 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015162 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.008537 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.030486 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.030486 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.013284 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.022143 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.022143 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008759 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.007266 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.010702 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | 0.030486 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.022143 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007120 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014431 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015162 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.013284 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008759 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | 0.008537 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.007266 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.030486 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.022143 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | -0.010702 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029584 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.018027 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.008387 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029584 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019994 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.024558 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.018027 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.008387 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029584 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029584 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019994 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.006917 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019994 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019994 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.024558 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.006917 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | -0.024558 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | 0.024558 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | 0.021830 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.019896 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.008195 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | 0.021830 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.011373 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.019896 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | -0.021830 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.023706 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007381 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007331 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.013672 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.019896 | | 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006750 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.021830 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.012885 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.011373 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.019896 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.011813 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.023706 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.008482 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.013672 | | 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006750 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.012885 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | 0.023706 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.008195 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | 0.023706 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.011813 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007331 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.008482 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007381 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | -0.013672 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | -0.013672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197159 Printed all double excitations greater than 0.006718 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.906971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8032723028 21.8581512565 2 0.8387341057 22.8231159992 3 0.9053112835 24.6347731662 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.321625466176613 @@ 4 2 -458.286163663305445 @@ 4 3 -458.219586485421587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3630 % Double Excitation Contribution (+/-): 0.0951 % / 0.5419 % ||T1||/||T2|| : 12.4899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699591 | | 3 2 | 1 1 | 3 | | 0.699591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003653 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.009487 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | -0.003653 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004820 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.004558 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004820 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.011407 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.003396 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.004558 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009487 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.011407 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | 0.003396 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003326 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007124 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008847 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.006669 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007595 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006487 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004940 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014911 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003514 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006505 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005713 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008171 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003702 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004660 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011049 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003645 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003829 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003876 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005143 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004940 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014911 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003514 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004660 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011049 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003326 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007124 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008847 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006505 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003645 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.006669 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005713 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003829 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007595 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008171 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003876 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006487 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005143 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003702 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007539 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.009273 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004755 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.013261 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015108 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003284 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004632 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004821 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.009273 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004755 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015108 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007539 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.010096 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003729 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.003284 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.010096 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | 0.007374 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.012230 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.004632 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003729 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | -0.009017 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.012230 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004821 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.005006 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003983 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004386 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011047 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006405 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006586 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009899 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004124 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003252 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003314 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.012623 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004340 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004433 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003209 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006936 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003302 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003634 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003952 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003304 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003983 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004386 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011047 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006230 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006405 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006586 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009899 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.003555 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | 0.003716 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.006076 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005330 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.004006 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006651 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004124 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003252 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003952 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003304 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003314 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006230 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.006076 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | -0.005006 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.012623 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005330 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | -0.003555 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | 0.003716 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004433 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003209 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | -0.004006 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004340 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006936 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003302 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006651 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9401 % Double Excitation Contribution (+/-): 0.1465 % / 0.9134 % ||T1||/||T2|| : 9.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700231 | | 3 2 | 1 1 | 3 | | -0.700231 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.039296 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.022891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4628 % Double Excitation Contribution (+/-): 0.0659 % / 0.4714 % ||T1||/||T2|| : 13.6064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.695901 | | 3 2 | 2 1 | 4 | | 0.695901 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016611 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014659 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= 0.905311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803273 21.858177 2 0.838735 22.823142 3 0.905312 24.634799 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 -458.219585537160299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3630 % Double Excitation Contribution (+/-): 0.0951 % / 0.5419 % ||T1||/||T2|| : 12.4899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699591 | | 3 2 | 1 1 | 3 | | 0.699591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003653 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.009487 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | -0.003653 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004820 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.004558 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004820 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.011407 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.003396 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.004558 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009487 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.011407 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | 0.003396 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003326 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007124 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008847 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.006669 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007595 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006487 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004940 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014911 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003514 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006505 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005713 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008171 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003702 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004660 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011049 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003645 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003829 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003876 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005143 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004940 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014911 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003514 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004660 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011049 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003326 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007124 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008847 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006505 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003645 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.006669 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005713 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003829 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007595 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008171 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003876 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006487 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005143 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003702 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007539 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.009273 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004755 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.013261 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015108 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003284 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004632 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004821 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.009273 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004755 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015108 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007539 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.010096 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003729 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.003284 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.010096 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | 0.007374 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.012230 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.004632 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003729 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | -0.009017 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.012230 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004821 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.005006 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003983 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004386 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011047 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006405 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006586 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009899 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004124 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003252 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003314 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.012623 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004340 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004433 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003209 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006936 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003302 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003634 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003952 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003304 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003983 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004386 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011047 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006230 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006405 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006586 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009899 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.003555 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | 0.003716 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.006076 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005330 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.004006 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006652 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004124 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003252 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003952 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003304 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003314 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006230 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.006076 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | -0.005006 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.012623 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005330 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | -0.003555 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | 0.003716 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004433 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003209 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | -0.004006 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004340 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006936 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003302 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006652 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9401 % Double Excitation Contribution (+/-): 0.1465 % / 0.9134 % ||T1||/||T2|| : 9.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700231 | | 3 2 | 1 1 | 3 | | -0.700231 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.039296 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.022891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4628 % Double Excitation Contribution (+/-): 0.0659 % / 0.4714 % ||T1||/||T2|| : 13.6064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.695901 | | 3 2 | 2 1 | 4 | | 0.695901 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.016611 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.016611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014659 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= 0.838735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803310 21.859180 2 0.838807 22.825087 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.286091242548366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3630 % Double Excitation Contribution (+/-): 0.0951 % / 0.5419 % ||T1||/||T2|| : 12.4899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699591 | | 3 2 | 1 1 | 3 | | 0.699591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003653 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.009487 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | -0.003653 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004820 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.004558 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004820 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.011407 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.003396 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.004558 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009487 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.011407 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | 0.003396 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003326 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007124 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008847 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.006669 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007595 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006487 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004940 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014911 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003514 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006505 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005713 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008171 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003702 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004660 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011049 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003645 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003829 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003876 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005143 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004940 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014911 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003514 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004660 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011049 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003326 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007124 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008847 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006505 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003645 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.006669 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005713 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003829 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007595 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008171 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003876 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006487 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005143 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003702 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007539 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.009273 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004755 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.013261 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015108 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003284 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004632 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004821 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.009273 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004755 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015108 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007539 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.010096 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003729 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.003284 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.010096 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | 0.007374 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.012230 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.004632 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003729 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | -0.009017 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.012230 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004821 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.005006 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003983 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004386 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011047 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006405 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006586 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009899 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004124 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003252 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003314 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.012623 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004340 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004433 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003209 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006936 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003302 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003634 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003952 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003304 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003983 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004386 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011047 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006230 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006405 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006586 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009899 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.003555 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | 0.003716 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.006076 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005330 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.004006 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006652 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004124 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003252 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003952 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003304 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003314 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006230 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.006076 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | -0.005006 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.012623 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005330 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | -0.003555 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | 0.003716 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004433 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003209 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | -0.004006 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004340 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006936 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003302 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006652 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9487 % Double Excitation Contribution (+/-): 0.1459 % / 0.9054 % ||T1||/||T2|| : 9.7016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700275 | | 3 2 | 1 1 | 3 | | -0.700275 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.038576 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.022774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020506 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.803310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803354 21.860366 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.321544069343190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3643 % Double Excitation Contribution (+/-): 0.0949 % / 0.5408 % ||T1||/||T2|| : 12.5023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699597 | | 3 2 | 1 1 | 3 | | 0.699597 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003650 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.009479 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | -0.003650 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004813 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.004556 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.004813 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.011396 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.003396 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.004556 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009479 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | 0.011396 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | 0.003396 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003323 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007108 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008833 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.006664 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.007588 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.006483 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.004942 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.014901 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.003513 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006494 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.005709 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.008162 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003703 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | -0.004657 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.011042 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003641 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003825 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003875 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.005137 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.004942 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.014901 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.003513 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | -0.004657 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | -0.011042 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003323 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007108 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008833 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006494 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003641 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | 0.006664 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | -0.005709 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.003825 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007588 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | -0.008162 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003875 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.006483 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005137 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003703 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007536 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.009241 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004747 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.013250 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015080 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003281 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004631 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004818 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.009241 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004747 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015080 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007536 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.010084 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003723 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.003281 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.010084 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | 0.007367 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.012223 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.004631 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003723 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | -0.009010 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.012223 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.004818 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.005001 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | -0.003981 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.004384 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.011039 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.006399 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.006583 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | 0.009893 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.004117 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003247 | | 3 1 2 1 | 3 7 1 1 | 5 7 | (-) 278 | 0.003307 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.012612 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004338 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004430 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003204 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006927 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | 0.003301 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003630 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003950 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003298 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003981 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.004384 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.011039 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.006220 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.006399 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.006583 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.009893 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.003554 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | 0.003717 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.006072 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005326 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.004005 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006648 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.004117 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003247 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003950 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003298 | | 2 1 3 1 | 2 7 1 2 | 7 15 | (-) 344 | 0.003307 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.006220 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.006072 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | -0.005001 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.012612 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005326 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | -0.003554 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | 0.003717 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004430 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003204 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | -0.004005 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004338 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006927 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | 0.003301 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006648 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003189 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -458.9642442840 Total MP2 energy: -459.1079312739 Total CC2 energy: -459.1082258069 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6183203 | 16.82535 | 135705.615 | 97.01 | | ^1A1 | 2 | 0.8261559 | 22.48084 | 181320.249 | 97.86 | | ^1A1 | 3 | 0.8463714 | 23.03094 | 185757.040 | 98.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.6037604 | 16.42916 | 132510.097 | 99.13 | | ^3A1 | 2 | 0.7338784 | 19.96985 | 161067.695 | 99.67 | | ^3A1 | 3 | 0.7804526 | 21.23720 | 171289.541 | 99.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4300961 | 11.70351 | 94395.192 | 98.04 | | ^1B1 | 2 | 0.6456193 | 17.56819 | 141697.056 | 98.57 | | ^1B1 | 3 | 0.8895506 | 24.20590 | 195233.785 | 98.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4153970 | 11.30353 | 91169.107 | 99.40 | | ^3B1 | 2 | 0.5929778 | 16.13575 | 130143.581 | 99.67 | | ^3B1 | 3 | 0.8557364 | 23.28577 | 187812.427 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4300961 | 11.70351 | 94395.192 | 98.04 | | ^1B2 | 2 | 0.6456193 | 17.56819 | 141697.056 | 98.57 | | ^1B2 | 3 | 0.8895506 | 24.20590 | 195233.785 | 98.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4153970 | 11.30353 | 91169.107 | 99.40 | | ^3B2 | 2 | 0.5929778 | 16.13575 | 130143.581 | 99.67 | | ^3B2 | 3 | 0.8557364 | 23.28577 | 187812.427 | 99.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8458732 | 23.01738 | 185647.702 | 98.65 | | ^1A2 | 2 | 0.8463712 | 23.03093 | 185757.005 | 98.61 | | ^1A2 | 3 | 0.9535291 | 25.94685 | 209275.453 | 98.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8086146 | 22.00352 | 177470.386 | 99.65 | | ^3A2 | 2 | 0.8480606 | 23.07690 | 186127.790 | 99.59 | | ^3A2 | 3 | 0.9104502 | 24.77461 | 199820.726 | 99.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.4899055237 2 ^1A1 -458.2820699564 3 ^1A1 -458.2618544500 1 ^3A1 -458.5044653768 2 ^3A1 -458.3743473812 3 ^3A1 -458.3277732251 1 ^1B1 -458.6781296629 2 ^1B1 -458.4626065103 3 ^1B1 -458.2186752237 1 ^3B1 -458.6928287861 2 ^3B1 -458.5152480152 3 ^3B1 -458.2524894179 1 ^1B2 -458.6781296629 2 ^1B2 -458.4626065103 3 ^1B2 -458.2186752237 1 ^3B2 -458.6928287861 2 ^3B2 -458.5152480152 3 ^3B2 -458.2524894179 1 ^1A2 -458.2623526301 2 ^1A2 -458.2618546108 3 ^1A2 -458.1546966727 1 ^3A2 -458.2996112226 2 ^3A2 -458.2601651888 3 ^3A2 -458.1977755790 Total SCF energy: -458.9642442840 Total RSTAR energy: -459.1082258069 Total CCSD energy: -459.1229141412 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6076164 | 16.53408 | 133356.379 | 95.05 | | ^1A1 | 2 | 0.8153674 | 22.18728 | 178952.463 | 95.75 | | ^1A1 | 3 | 0.8415210 | 22.89895 | 184692.517 | 97.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5944564 | 16.17598 | 130468.105 | 98.66 | | ^3A1 | 2 | 0.7298475 | 19.86016 | 160183.004 | 99.40 | | ^3A1 | 3 | 0.7762230 | 21.12210 | 170361.248 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4267859 | 11.61344 | 93668.688 | 97.15 | | ^1B1 | 2 | 0.6420740 | 17.47172 | 140918.945 | 97.52 | | ^1B1 | 3 | 0.8805326 | 23.96051 | 193254.568 | 96.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4127707 | 11.23206 | 90592.704 | 99.21 | | ^3B1 | 2 | 0.5909211 | 16.07978 | 129692.191 | 99.49 | | ^3B1 | 3 | 0.8481288 | 23.07876 | 186142.744 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4267859 | 11.61344 | 93668.688 | 97.15 | | ^1B2 | 2 | 0.6420740 | 17.47172 | 140918.945 | 97.52 | | ^1B2 | 3 | 0.8805326 | 23.96051 | 193254.568 | 96.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4127707 | 11.23206 | 90592.704 | 99.21 | | ^3B2 | 2 | 0.5909211 | 16.07978 | 129692.191 | 99.49 | | ^3B2 | 3 | 0.8481288 | 23.07876 | 186142.744 | 99.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8401578 | 22.86186 | 184393.329 | 97.33 | | ^1A2 | 2 | 0.8415210 | 22.89895 | 184692.512 | 97.23 | | ^1A2 | 3 | 0.9476558 | 25.78703 | 207986.406 | 97.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8052877 | 21.91299 | 176740.214 | 99.40 | | ^3A2 | 2 | 0.8409757 | 22.88411 | 184572.823 | 99.14 | | ^3A2 | 3 | 0.9069708 | 24.67993 | 199057.076 | 99.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.5152977626 2 ^1A1 -458.3075467192 3 ^1A1 -458.2813931095 1 ^3A1 -458.5284577105 2 ^3A1 -458.3930666686 3 ^3A1 -458.3466911725 1 ^1B1 -458.6961281923 2 ^1B1 -458.4808401770 3 ^1B1 -458.2423815327 1 ^3B1 -458.7101434057 2 ^3B1 -458.5319930349 3 ^3B1 -458.2747853891 1 ^1B2 -458.6961281923 2 ^1B2 -458.4808401770 3 ^1B2 -458.2423815327 1 ^3B2 -458.7101434057 2 ^3B2 -458.5319930349 3 ^3B2 -458.2747853891 1 ^1A2 -458.2827563069 2 ^1A2 -458.2813931292 3 ^1A2 -458.1752583398 1 ^3A2 -458.3176264657 2 ^3A2 -458.2819384736 3 ^3A2 -458.2159433591 Total SCF energy: -458.9642442840 Total RSTAR energy: -459.1229141412 Total CC3 energy: -459.1248977690 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6066794 | 16.50859 | 133150.741 | 94.49 | | ^1A1 | 2 | 0.8141998 | 22.15550 | 178696.202 | 95.43 | | ^1A1 | 3 | 0.8393109 | 22.83881 | 184207.438 | 97.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5937321 | 16.15627 | 130309.138 | 98.51 | | ^3A1 | 2 | 0.7287310 | 19.82978 | 159937.964 | 99.37 | | ^3A1 | 3 | 0.7749992 | 21.08880 | 170092.669 | 99.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4258657 | 11.58839 | 93466.713 | 96.92 | | ^1B1 | 2 | 0.6402479 | 17.42203 | 140518.161 | 97.39 | | ^1B1 | 3 | 0.8792602 | 23.92589 | 192975.304 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4119573 | 11.20993 | 90414.169 | 99.14 | | ^3B1 | 2 | 0.5895248 | 16.04179 | 129385.735 | 99.46 | | ^3B1 | 3 | 0.8472045 | 23.05361 | 185939.899 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4258657 | 11.58839 | 93466.713 | 96.92 | | ^1B2 | 2 | 0.6402479 | 17.42203 | 140518.161 | 97.39 | | ^1B2 | 3 | 0.8792602 | 23.92589 | 192975.304 | 95.96 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4119573 | 11.20993 | 90414.169 | 99.14 | | ^3B2 | 2 | 0.5895248 | 16.04179 | 129385.735 | 99.46 | | ^3B2 | 3 | 0.8472045 | 23.05361 | 185939.899 | 99.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8382284 | 22.80936 | 183969.868 | 97.18 | | ^1A2 | 2 | 0.8393100 | 22.83879 | 184207.248 | 96.84 | | ^1A2 | 3 | 0.9458195 | 25.73706 | 207583.380 | 97.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8033537 | 21.86037 | 176315.755 | 99.36 | | ^3A2 | 2 | 0.8388065 | 22.82509 | 184096.751 | 98.95 | | ^3A2 | 3 | 0.9053122 | 24.63480 | 198693.067 | 99.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.5182183479 2 ^1A1 -458.3106979549 3 ^1A1 -458.2855869154 1 ^3A1 -458.5311656450 2 ^3A1 -458.3961667804 3 ^3A1 -458.3498985371 1 ^1B1 -458.6990320856 2 ^1B1 -458.4846499121 3 ^1B1 -458.2456375819 1 ^3B1 -458.7129404979 2 ^3B1 -458.5353729790 3 ^3B1 -458.2776932431 1 ^1B2 -458.6990320856 2 ^1B2 -458.4846499121 3 ^1B2 -458.2456375819 1 ^3B2 -458.7129404979 2 ^3B2 -458.5353729790 3 ^3B2 -458.2776932431 1 ^1A2 -458.2866693647 2 ^1A2 -458.2855877825 3 ^1A2 -458.1790782898 1 ^3A2 -458.3215440693 2 ^3A2 -458.2860912425 3 ^3A2 -458.2195855372 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 112.888 47.408 Date and time (Linux) : Thu Jan 16 08:25:16 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 53 seconds Total wall time used in DALTON: 47.48 seconds Date and time (Linux) : Thu Jan 16 08:25:16 2020 Host name : nazare094.cluster